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
0.1062 -3.3080 -0.7430 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.7074 -2.2788 -0.7654 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.3347 -0.9403 -0.3424 C 0 0 0 0 0 0 0 0 0 0 0 0
0.9422 -0.6575 0.1254 C 0 0 0 0 0 0 0 0 0 0 0 0
1.2730 0.6401 0.5258 C 0 0 0 0 0 0 0 0 0 0 0 0
0.3231 1.6341 0.4526 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.9474 1.3301 -0.0180 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.2977 0.0677 -0.4166 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.5434 -0.2819 -0.8897 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.8329 -0.2082 -2.2422 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.9165 0.1862 -2.9937 O 0 0 0 0 0 0 0 0 0 0 0 0
-4.1508 -0.5775 -2.7479 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.4763 -0.5177 -4.0829 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.7329 -0.8752 -4.5219 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.7094 -1.3044 -3.6493 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.3910 -1.3672 -2.3090 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.1284 -1.0061 -1.8828 C 0 0 0 0 0 0 0 0 0 0 0 0
2.5282 0.9825 1.0003 O 0 0 0 0 0 0 0 0 0 0 0 0
2.8625 0.9210 2.3318 C 0 0 0 0 0 0 0 0 0 0 0 0
2.0007 0.5418 3.1433 O 0 0 0 0 0 0 0 0 0 0 0 0
4.2193 1.3061 2.7276 C 0 0 0 0 0 0 0 0 0 0 0 0
5.1471 1.7202 1.8080 C 0 0 0 0 0 0 0 0 0 0 0 0
6.4294 2.0864 2.1639 C 0 0 0 0 0 0 0 0 0 0 0 0
6.8212 2.0434 3.4959 C 0 0 0 0 0 0 0 0 0 0 0 0
5.8834 1.6263 4.4135 C 0 0 0 0 0 0 0 0 0 0 0 0
4.6012 1.2606 4.0536 C 0 0 0 0 0 0 0 0 0 0 0 0
1.1121 -3.2035 -0.4012 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.2097 -4.3072 -1.0706 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.7134 -2.4794 -1.1290 H 0 0 0 0 0 0 0 0 0 0 0 0
1.6886 -1.4267 0.1856 H 0 0 0 0 0 0 0 0 0 0 0 0
0.4986 2.6608 0.7422 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.7232 2.0955 -0.0884 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.7024 -0.1790 -4.7619 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.9667 -0.8200 -5.5787 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.7073 -1.5860 -4.0159 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.1623 -1.7077 -1.6077 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.8886 -1.0586 -0.8319 H 0 0 0 0 0 0 0 0 0 0 0 0
4.8299 1.7513 0.7591 H 0 0 0 0 0 0 0 0 0 0 0 0
7.1391 2.4075 1.4263 H 0 0 0 0 0 0 0 0 0 0 0 0
7.8054 2.3179 3.8206 H 0 0 0 0 0 0 0 0 0 0 0 0
6.1335 1.5733 5.4654 H 0 0 0 0 0 0 0 0 0 0 0 0
3.8977 0.9380 4.8189 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