Monomers

Dibenzoic acid 2-vinyl-1,4-phenylene ester

Identifiers

IUPAC name
(4-benzoyloxy-3-ethenylphenyl) benzoate
InchI
InChI=1S/C22H16O4/c1-2-16-15-19(25-21(23)17-9-5-3-6-10-17)13-14-20(16)26-22(24)18-11-7-4-8-12-18/h2-15H,1H2
InchI Key
YJGIXTKLKQBPHL-UHFFFAOYSA-N
SMILES
C=Cc1cc(ccc1OC(=O)c1ccccc1)OC(=O)c1ccccc1
Canonical SMILES
C=CC1=C(C=CC(=C1)OC(=O)C2=CC=CC=C2)OC(=O)C3=CC=CC=C3
Isomeric SMILES
C=CC1=C(C=CC(=C1)OC(=O)C2=CC=CC=C2)OC(=O)C3=CC=CC=C3
Resources

Structures

2D Structure
3D Structure

Molecular Formula and Computed Descriptors

Molecular Formula
C22H16O4
Heavy Atom Count
26
Molecular Weight
344.366
Exact Molecular Weight
344.1049
Valence Electrons
128
Radical Electrons
0
tPSA
52.6
MolLogP
4.768
H Bond Acceptors
4
H Bond Donors
0
Aliphatic Carbocycles
0
Aromatic Carbocycles
3
Aliphatic Heterocycles
0
Aromatic Heterocycles
0
Aliphatic Rings
0
Aromatic Rings
3

MOL File


     RDKit          3D

 42 44  0  0  0  0  0  0  0  0999 V2000
    2.2780   -2.5750    0.6558 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1056   -2.0980    0.9553 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4737   -0.9401    0.3962 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9293   -0.8220    0.5693 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5833    0.2670    0.0659 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8978    1.2524   -0.6078 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4880    1.1183   -0.7684 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1669    0.0129   -0.2595 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5225   -0.0167   -0.4705 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.4369    0.6258    0.3657 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9728    1.2471    1.3406 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8663    0.5941    0.1425 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7344    1.2399    0.9893 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1026    1.2292    0.8046 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.6195    0.5505   -0.2616 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7714   -0.1124   -1.1362 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3865   -0.0890   -0.9307 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9479    0.3913    0.2290 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8856   -0.0971   -0.6677 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4667   -0.6888   -1.6906 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3202    0.0437   -0.4784 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8528    0.6880    0.6323 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.2026    0.7832    0.7447 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.1011    0.2762   -0.1828 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.5556   -0.3601   -1.2789 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1806   -0.4633   -1.4044 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6696   -3.4727    1.1484 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9275   -2.1587   -0.0749 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5533   -2.6615    1.7309 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4714   -1.5906    1.0960 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4203    2.1120   -1.0044 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0053    1.8917   -1.2936 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.3215    1.7818    1.8407 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.7034    1.7651    1.5221 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.6821    0.5445   -0.4016 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.1609   -0.6541   -1.9845 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7937   -0.6253   -1.6497 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1828    1.0843    1.3561 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.6025    1.2944    1.6271 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.1631    0.3782   -0.0466 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.2124   -0.7790   -2.0420 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7665   -0.9674   -2.2738 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  3
  2  3  1  0
  3  4  2  0
  4  5  1  0
  5  6  2  0
  6  7  1  0
  7  8  2  0
  8  9  1  0
  9 10  1  0
 10 11  2  0
 10 12  1  0
 12 13  2  0
 13 14  1  0
 14 15  2  0
 15 16  1  0
 16 17  2  0
  5 18  1  0
 18 19  1  0
 19 20  2  0
 19 21  1  0
 21 22  2  0
 22 23  1  0
 23 24  2  0
 24 25  1  0
 25 26  2  0
  8  3  1  0
 17 12  1  0
 26 21  1  0
  1 27  1  0
  1 28  1  0
  2 29  1  0
  4 30  1  0
  6 31  1  0
  7 32  1  0
 13 33  1  0
 14 34  1  0
 15 35  1  0
 16 36  1  0
 17 37  1  0
 22 38  1  0
 23 39  1  0
 24 40  1  0
 25 41  1  0
 26 42  1  0
M  END

Similar Monomers

Structure
Similarity
IUPAC name
MF
Copolymers