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
   -0.5238    2.8898   -1.6118 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1590    1.8255   -1.1739 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5188    0.7347   -0.4656 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8233    0.6744   -0.1638 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3975   -0.4005    0.5229 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6241   -1.4410    0.9205 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7236   -1.4044    0.6303 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2877   -0.3486   -0.0443 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6640   -0.3516   -0.3192 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5279    0.2038    0.5971 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0970    0.7026    1.6561 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9481    0.2107    0.3330 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4340   -0.3285   -0.8157 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.7664   -0.3518   -1.1217 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.6665    0.1833   -0.2521 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.1876    0.7347    0.9190 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8515    0.7622    1.2340 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7798   -0.3333    0.7649 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.7077   -0.8435   -0.1338 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2329   -1.3675   -1.1741 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.1450   -0.7814    0.1031 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0048   -1.3089   -0.8343 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3763   -1.2762   -0.6591 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.9272   -0.7082    0.4716 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0766   -0.1754    1.4199 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7006   -0.2167    1.2278 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5354    2.9617   -1.4372 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0208    3.6957   -2.1400 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2196    1.7697   -1.3574 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4610    1.4746   -0.4610 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0880   -2.2578    1.4479 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3589   -2.2260    0.9393 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7563   -0.7656   -1.5373 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.1339   -0.7868   -2.0435 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.7345    0.1710   -0.4850 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.9149    1.1605    1.6087 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4826    1.1983    2.1583 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.5712   -1.7583   -1.7287 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.9855   -1.7110   -1.4400 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.0131   -0.6864    0.6025 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.5055    0.2779    2.3213 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0214    0.1984    1.9654 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