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
    0.1275   -2.3943   -2.4035 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7466   -1.7230   -1.6897 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3052   -0.7144   -0.7192 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9937   -0.4057   -0.4946 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3948    0.5427    0.4195 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4191    1.2006    1.1320 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9198    0.8972    0.9151 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2939   -0.0493    0.0012 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6257   -0.3657   -0.2291 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3246   -1.3391    0.4419 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7123   -1.9868    1.3258 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7162   -1.6606    0.1923 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4699   -1.0009   -0.7612 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.7890   -1.3363   -0.9675 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.3894   -2.3363   -0.2298 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.6521   -3.0197    0.7403 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3322   -2.6571    0.9202 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7611    0.8298    0.6185 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.3578    1.8216   -0.1462 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6372    2.4184   -0.9866 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.7630    2.1814   -0.0049 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3030    3.1758   -0.7914 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6263    3.5570   -0.6999 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.4335    2.9194    0.2107 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9118    1.9239    1.0049 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5760    1.5444    0.9073 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1708   -2.2241   -2.2960 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2711   -3.1381   -3.1148 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8220   -1.9048   -1.8068 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7990   -0.9117   -1.0460 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6704    1.9565    1.8649 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7115    1.4064    1.4688 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9733   -0.2099   -1.3359 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.3885   -0.8243   -1.7135 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.4309   -2.5676   -0.4255 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.1100   -3.7899    1.3103 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7919   -3.2084    1.6809 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6594    3.6563   -1.4902 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.9567    4.3449   -1.3574 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.4655    3.2208    0.2780 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.5353    1.4145    1.7250 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2141    0.7564    1.5540 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