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
0.1275 -2.3943 -2.4035 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.7466 -1.7230 -1.6897 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.3052 -0.7144 -0.7192 C 0 0 0 0 0 0 0 0 0 0 0 0
0.9937 -0.4057 -0.4946 C 0 0 0 0 0 0 0 0 0 0 0 0
1.3948 0.5427 0.4195 C 0 0 0 0 0 0 0 0 0 0 0 0
0.4191 1.2006 1.1320 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.9198 0.8972 0.9151 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.2939 -0.0493 0.0012 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.6257 -0.3657 -0.2291 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.3246 -1.3391 0.4419 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.7123 -1.9868 1.3258 O 0 0 0 0 0 0 0 0 0 0 0 0
-4.7162 -1.6606 0.1923 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.4699 -1.0009 -0.7612 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.7890 -1.3363 -0.9675 C 0 0 0 0 0 0 0 0 0 0 0 0
-7.3894 -2.3363 -0.2298 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.6521 -3.0197 0.7403 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.3322 -2.6571 0.9202 C 0 0 0 0 0 0 0 0 0 0 0 0
2.7611 0.8298 0.6185 O 0 0 0 0 0 0 0 0 0 0 0 0
3.3578 1.8216 -0.1462 C 0 0 0 0 0 0 0 0 0 0 0 0
2.6372 2.4184 -0.9866 O 0 0 0 0 0 0 0 0 0 0 0 0
4.7630 2.1814 -0.0049 C 0 0 0 0 0 0 0 0 0 0 0 0
5.3030 3.1758 -0.7914 C 0 0 0 0 0 0 0 0 0 0 0 0
6.6263 3.5570 -0.6999 C 0 0 0 0 0 0 0 0 0 0 0 0
7.4335 2.9194 0.2107 C 0 0 0 0 0 0 0 0 0 0 0 0
6.9118 1.9239 1.0049 C 0 0 0 0 0 0 0 0 0 0 0 0
5.5760 1.5444 0.9073 C 0 0 0 0 0 0 0 0 0 0 0 0
1.1708 -2.2241 -2.2960 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.2711 -3.1381 -3.1148 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.8220 -1.9048 -1.8068 H 0 0 0 0 0 0 0 0 0 0 0 0
1.7990 -0.9117 -1.0460 H 0 0 0 0 0 0 0 0 0 0 0 0
0.6704 1.9565 1.8649 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.7115 1.4064 1.4688 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.9733 -0.2099 -1.3359 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.3885 -0.8243 -1.7135 H 0 0 0 0 0 0 0 0 0 0 0 0
-8.4309 -2.5676 -0.4255 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.1100 -3.7899 1.3103 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.7919 -3.2084 1.6809 H 0 0 0 0 0 0 0 0 0 0 0 0
4.6594 3.6563 -1.4902 H 0 0 0 0 0 0 0 0 0 0 0 0
6.9567 4.3449 -1.3574 H 0 0 0 0 0 0 0 0 0 0 0 0
8.4655 3.2208 0.2780 H 0 0 0 0 0 0 0 0 0 0 0 0
7.5353 1.4145 1.7250 H 0 0 0 0 0 0 0 0 0 0 0 0
5.2141 0.7564 1.5540 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