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
   -0.6106    1.6013   -3.0355 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2511    1.2682   -1.9396 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5605    0.9308   -0.7041 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8256    0.9458   -0.6257 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4657    0.6237    0.5514 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7044    0.2860    1.6505 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6618    0.2672    1.5874 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2948    0.5876    0.4169 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6748    0.5816    0.3079 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4107   -0.5146   -0.0692 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8043   -1.5821   -0.3335 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8807   -0.4516   -0.1650 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5665    0.7098    0.1209 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.9449    0.8098    0.0430 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.6293   -0.3323   -0.3437 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.9824   -1.5115   -0.6377 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6063   -1.5610   -0.5453 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8384    0.6172    0.7030 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6341   -0.4875    0.4697 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0768   -1.5501    0.0973 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.0900   -0.4449    0.6449 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7091    0.7170    1.0531 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0740    0.7895    1.2269 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8529   -0.3164    0.9914 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2651   -1.4870    0.5842 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8818   -1.5444    0.4127 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4570    1.6623   -3.1468 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2221    1.8401   -3.9212 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3268    1.2419   -1.9491 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4377    1.2026   -1.4584 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1726    0.0236    2.6044 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2594    0.0024    2.4492 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9871    1.5902    0.4230 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.4813    1.7264    0.2690 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.7132   -0.2930   -0.4164 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.5355   -2.4123   -0.9437 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0447   -2.4781   -0.7694 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0925    1.5797    1.2358 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.5726    1.6945    1.5467 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.9467   -0.2980    1.1192 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.8947   -2.3446    0.4045 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4572   -2.4827    0.0915 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