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
    1.9904   -3.0090    0.5426 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8283   -2.5532    0.1795 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3260   -1.2103    0.4530 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0635   -1.0310    0.3402 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6810    0.1643    0.5545 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8752    1.2355    0.8985 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4973    1.0842    1.0155 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0957   -0.1339    0.7931 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4485   -0.2232    0.9194 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.3642    0.0980   -0.0486 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9700    0.5128   -1.1588 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.7858   -0.0373    0.1985 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7137    0.2883   -0.7830 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0609    0.1495   -0.5196 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.5487   -0.3037    0.6885 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6271   -0.6272    1.6634 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2793   -0.4899    1.4042 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0522    0.3535    0.4461 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6702    0.7234   -0.7405 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9217    0.8844   -1.7372 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1059    0.9202   -0.8489 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9653    0.7564    0.2116 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.3261    0.9449    0.1007 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.8273    1.3115   -1.1272 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.0090    1.4896   -2.2251 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6419    1.2871   -2.0614 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6946   -2.4361    1.0832 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3170   -4.0354    0.3056 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1990   -3.2545   -0.3775 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6992   -1.8788    0.0682 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3623    2.1901    1.0709 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1088    1.9567    1.2907 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.3445    0.6519   -1.7540 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.8029    0.4009   -1.2795 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.6137   -0.4107    0.8893 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.9653   -0.9919    2.6403 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5175   -0.7385    2.1584 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5440    0.4690    1.1606 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.0144    0.8189    0.9293 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.9065    1.4639   -1.2266 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.4166    1.7762   -3.1777 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0165    1.4331   -2.9403 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