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
2.1735 -2.2008 1.7014 C 0 0 0 0 0 0 0 0 0 0 0 0
1.0434 -2.1197 1.0695 C 0 0 0 0 0 0 0 0 0 0 0 0
0.4633 -0.9207 0.5282 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.9125 -0.9326 0.1972 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.5698 0.1440 -0.3331 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.8417 1.2937 -0.5513 C 0 0 0 0 0 0 0 0 0 0 0 0
0.4988 1.3741 -0.2530 C 0 0 0 0 0 0 0 0 0 0 0 0
1.1392 0.2511 0.2887 C 0 0 0 0 0 0 0 0 0 0 0 0
2.4983 0.3368 0.5864 O 0 0 0 0 0 0 0 0 0 0 0 0
3.3956 0.0813 -0.4677 C 0 0 0 0 0 0 0 0 0 0 0 0
2.9378 -0.2061 -1.6038 O 0 0 0 0 0 0 0 0 0 0 0 0
4.8338 0.1443 -0.2635 C 0 0 0 0 0 0 0 0 0 0 0 0
5.3584 0.4560 0.9679 C 0 0 0 0 0 0 0 0 0 0 0 0
6.7298 0.5094 1.1358 C 0 0 0 0 0 0 0 0 0 0 0 0
7.5832 0.2482 0.0604 C 0 0 0 0 0 0 0 0 0 0 0 0
7.0690 -0.0625 -1.1675 C 0 0 0 0 0 0 0 0 0 0 0 0
5.6900 -0.1097 -1.3100 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.9182 0.0880 -0.6422 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.8541 0.4452 0.3248 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.4102 0.8054 1.4455 O 0 0 0 0 0 0 0 0 0 0 0 0
-5.2861 0.4100 0.0690 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.7748 0.0163 -1.1566 C 0 0 0 0 0 0 0 0 0 0 0 0
-7.1484 0.0089 -1.3230 C 0 0 0 0 0 0 0 0 0 0 0 0
-8.0182 0.3784 -0.3127 C 0 0 0 0 0 0 0 0 0 0 0 0
-7.5132 0.7699 0.9081 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.1532 0.7770 1.0723 C 0 0 0 0 0 0 0 0 0 0 0 0
2.5519 -3.1744 2.0890 H 0 0 0 0 0 0 0 0 0 0 0 0
2.8436 -1.3916 1.9309 H 0 0 0 0 0 0 0 0 0 0 0 0
0.4902 -3.0620 0.9405 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.4588 -1.8623 0.3847 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.3177 2.1876 -0.9743 H 0 0 0 0 0 0 0 0 0 0 0 0
1.0903 2.2601 -0.4137 H 0 0 0 0 0 0 0 0 0 0 0 0
4.7424 0.6666 1.8325 H 0 0 0 0 0 0 0 0 0 0 0 0
7.1401 0.7549 2.1057 H 0 0 0 0 0 0 0 0 0 0 0 0
8.6520 0.3041 0.2483 H 0 0 0 0 0 0 0 0 0 0 0 0
7.7289 -0.2648 -2.0005 H 0 0 0 0 0 0 0 0 0 0 0 0
5.2440 -0.3512 -2.2631 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.1102 -0.2827 -1.9782 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.5537 -0.3035 -2.2973 H 0 0 0 0 0 0 0 0 0 0 0 0
-9.0899 0.3760 -0.4323 H 0 0 0 0 0 0 0 0 0 0 0 0
-8.1770 1.0616 1.7081 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.7895 1.0958 2.0612 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