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
   -2.4131   -0.8631    2.4400 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1603   -0.9342    2.0836 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4773   -0.1264    1.0941 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9230   -0.1444    1.0691 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6252    0.5931    0.1534 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9526    1.3623   -0.7546 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4204    1.3744   -0.7241 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1597    0.6464    0.1806 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5340    0.7443    0.1039 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2937   -0.0137   -0.7800 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7393   -0.8151   -1.5388 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7412    0.1661   -0.7813 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5675   -0.5412   -1.6214 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.9240   -0.3354   -1.5839 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.5127    0.5701   -0.7219 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.6986    1.2814    0.1208 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3456    1.0721    0.0792 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0340    0.5693    0.1352 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.7345   -0.3473   -0.6215 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0608   -1.1641   -1.2970 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.1949   -0.3918   -0.6568 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9721    0.4842    0.0676 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3631    0.4372    0.0302 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0018   -0.4981   -0.7419 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2312   -1.3846   -1.4751 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8435   -1.3282   -1.4298 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1634   -0.1967    2.0685 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7685   -1.5580    3.2115 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5546   -1.7017    2.5920 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4506   -0.7696    1.8091 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5417    1.9306   -1.4613 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9078    2.0087   -1.4751 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1518   -1.2486   -2.3005 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.5924   -0.8909   -2.2462 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.5667    0.7105   -0.7130 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.1362    1.9890    0.7972 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6951    1.6421    0.7542 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4875    1.2239    0.6783 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.9718    1.1303    0.6034 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.0944   -0.5213   -0.7600 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.7639   -2.1104   -2.0742 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2775   -2.0513   -2.0278 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