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
2.4310 -0.2646 -2.8333 C 0 0 0 0 0 0 0 0 0 0 0 0
1.2009 -0.0020 -2.5089 C 0 0 0 0 0 0 0 0 0 0 0 0
0.5476 -0.4054 -1.2715 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.8513 -0.3884 -1.2186 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.5868 -0.7293 -0.1184 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.8555 -1.1112 0.9977 C 0 0 0 0 0 0 0 0 0 0 0 0
0.5162 -1.1418 0.9900 C 0 0 0 0 0 0 0 0 0 0 0 0
1.2233 -0.7818 -0.1652 C 0 0 0 0 0 0 0 0 0 0 0 0
2.6107 -0.8298 -0.1103 O 0 0 0 0 0 0 0 0 0 0 0 0
3.2337 0.3229 0.3906 C 0 0 0 0 0 0 0 0 0 0 0 0
2.5547 1.3149 0.7565 O 0 0 0 0 0 0 0 0 0 0 0 0
4.6689 0.3307 0.4708 C 0 0 0 0 0 0 0 0 0 0 0 0
5.4140 -0.7563 0.0698 C 0 0 0 0 0 0 0 0 0 0 0 0
6.7882 -0.7449 0.1482 C 0 0 0 0 0 0 0 0 0 0 0 0
7.4228 0.3573 0.6293 C 0 0 0 0 0 0 0 0 0 0 0 0
6.6703 1.4501 1.0322 C 0 0 0 0 0 0 0 0 0 0 0 0
5.2964 1.4526 0.9595 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.9481 -0.7242 -0.0318 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.7443 0.3157 0.3589 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.1661 1.4040 0.6796 O 0 0 0 0 0 0 0 0 0 0 0 0
-5.1893 0.2647 0.4324 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.9526 1.3338 0.8305 C 0 0 0 0 0 0 0 0 0 0 0 0
-7.3421 1.2552 0.8915 C 0 0 0 0 0 0 0 0 0 0 0 0
-7.9821 0.0817 0.5468 C 0 0 0 0 0 0 0 0 0 0 0 0
-7.2203 -0.9874 0.1488 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.8381 -0.8960 0.0924 C 0 0 0 0 0 0 0 0 0 0 0 0
2.7955 0.1092 -3.8122 H 0 0 0 0 0 0 0 0 0 0 0 0
3.1189 -0.8211 -2.2435 H 0 0 0 0 0 0 0 0 0 0 0 0
0.6212 0.5829 -3.2574 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.3549 -0.0824 -2.1192 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.3609 -1.3945 1.9029 H 0 0 0 0 0 0 0 0 0 0 0 0
1.0885 -1.4410 1.8642 H 0 0 0 0 0 0 0 0 0 0 0 0
4.8677 -1.6265 -0.3125 H 0 0 0 0 0 0 0 0 0 0 0 0
7.3750 -1.5920 -0.1640 H 0 0 0 0 0 0 0 0 0 0 0 0
8.5048 0.4505 0.7251 H 0 0 0 0 0 0 0 0 0 0 0 0
7.1545 2.3364 1.4177 H 0 0 0 0 0 0 0 0 0 0 0 0
4.7427 2.3318 1.2864 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.4605 2.2391 1.0965 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.9571 2.0876 1.2027 H 0 0 0 0 0 0 0 0 0 0 0 0
-9.0743 -0.0046 0.5867 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.7136 -1.8941 -0.1177 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.2495 -1.7457 -0.2229 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