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
2.0728 -1.9460 -2.1618 C 0 0 0 0 0 0 0 0 0 0 0 0
0.8716 -1.7095 -1.7133 C 0 0 0 0 0 0 0 0 0 0 0 0
0.3863 -0.4786 -1.1212 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.0128 -0.2870 -1.1076 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.5761 0.8323 -0.5664 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.7521 1.7903 -0.0242 C 0 0 0 0 0 0 0 0 0 0 0 0
0.6121 1.6007 -0.0384 C 0 0 0 0 0 0 0 0 0 0 0 0
1.2195 0.4677 -0.5833 C 0 0 0 0 0 0 0 0 0 0 0 0
2.5714 0.2851 -0.5914 O 0 0 0 0 0 0 0 0 0 0 0 0
3.2814 -0.2588 0.4880 C 0 0 0 0 0 0 0 0 0 0 0 0
2.5584 -0.5633 1.4650 O 0 0 0 0 0 0 0 0 0 0 0 0
4.7171 -0.4419 0.4531 C 0 0 0 0 0 0 0 0 0 0 0 0
5.3691 -0.9794 1.5363 C 0 0 0 0 0 0 0 0 0 0 0 0
6.7597 -1.1652 1.5230 C 0 0 0 0 0 0 0 0 0 0 0 0
7.4724 -0.8060 0.4170 C 0 0 0 0 0 0 0 0 0 0 0 0
6.8455 -0.2662 -0.6799 C 0 0 0 0 0 0 0 0 0 0 0 0
5.4553 -0.0886 -0.6471 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.9543 0.9926 -0.5676 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.6707 0.5119 0.5145 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.0327 -0.0466 1.4447 O 0 0 0 0 0 0 0 0 0 0 0 0
-5.1210 0.6546 0.5629 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.8048 0.1686 1.6479 C 0 0 0 0 0 0 0 0 0 0 0 0
-7.1862 0.2888 1.7244 C 0 0 0 0 0 0 0 0 0 0 0 0
-7.8620 0.9095 0.6830 C 0 0 0 0 0 0 0 0 0 0 0 0
-7.1838 1.3964 -0.4025 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.8061 1.2621 -0.4510 C 0 0 0 0 0 0 0 0 0 0 0 0
2.2934 -2.9372 -2.5855 H 0 0 0 0 0 0 0 0 0 0 0 0
2.8802 -1.2494 -2.1696 H 0 0 0 0 0 0 0 0 0 0 0 0
0.1268 -2.5323 -1.7805 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.6861 -1.0241 -1.5274 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.2252 2.6642 0.3959 H 0 0 0 0 0 0 0 0 0 0 0 0
1.2735 2.3352 0.3792 H 0 0 0 0 0 0 0 0 0 0 0 0
4.8707 -1.2866 2.4452 H 0 0 0 0 0 0 0 0 0 0 0 0
7.2688 -1.5887 2.3781 H 0 0 0 0 0 0 0 0 0 0 0 0
8.5516 -0.9528 0.4133 H 0 0 0 0 0 0 0 0 0 0 0 0
7.3854 0.0228 -1.5585 H 0 0 0 0 0 0 0 0 0 0 0 0
5.0048 0.3381 -1.5292 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.2934 -0.3197 2.4718 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.6959 -0.1007 2.5854 H 0 0 0 0 0 0 0 0 0 0 0 0
-8.9331 0.9779 0.7898 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.7416 1.8708 -1.1891 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.3100 1.6589 -1.3231 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