Monomers
CID 151633418
Identifiers
IUPAC name
3-(4-ethenylphenoxy)-3H-2-benzofuran-1-one
InchI
InChI=1S/C16H12O3/c1-2-11-7-9-12(10-8-11)18-16-14-6-4-3-5-13(14)15(17)19-16/h2-10,16H,1H2
InchI Key
QQZSWYVSDHHCEW-UHFFFAOYSA-N
SMILES
C=Cc1ccc(cc1)OC1OC(=O)c2c1cccc2
Canonical SMILES
C=CC1=CC=C(C=C1)OC2C3=CC=CC=C3C(=O)O2
Isomeric SMILES
C=CC1=CC=C(C=C1)OC2C3=CC=CC=C3C(=O)O2
Resources
Structures
2D Structure
3D Structure
Molecular Formula and Computed Descriptors
Molecular Formula
C16H12O3
Heavy Atom Count
19
Molecular Weight
252.269
Exact Molecular Weight
252.0786
Valence Electrons
94
Radical Electrons
0
tPSA
35.53
MolLogP
3.5776
H Bond Acceptors
3
H Bond Donors
0
Aliphatic Carbocycles
0
Aromatic Carbocycles
2
Aliphatic Heterocycles
1
Aromatic Heterocycles
0
Aliphatic Rings
1
Aromatic Rings
2
MOL File
RDKit 3D
31 33 0 0 0 0 0 0 0 0999 V2000
-5.7811 -0.5246 -0.1322 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.0070 0.1461 -0.9265 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.5666 0.0189 -0.8584 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.8858 -0.7852 0.0102 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.4827 -0.8348 -0.0070 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.7537 -0.0850 -0.8877 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.4372 0.7284 -1.7666 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.8077 0.7755 -1.7483 C 0 0 0 0 0 0 0 0 0 0 0 0
0.5876 -0.1149 -0.9238 O 0 0 0 0 0 0 0 0 0 0 0 0
1.5308 -0.8138 -0.1871 C 0 0 0 0 0 0 0 0 0 0 0 0
2.3256 -1.6865 -0.8845 O 0 0 0 0 0 0 0 0 0 0 0 0
3.6449 -1.4908 -0.5840 C 0 0 0 0 0 0 0 0 0 0 0 0
4.6732 -2.0831 -1.0103 O 0 0 0 0 0 0 0 0 0 0 0 0
3.7103 -0.4047 0.3856 C 0 0 0 0 0 0 0 0 0 0 0 0
2.4235 0.0064 0.6263 C 0 0 0 0 0 0 0 0 0 0 0 0
2.2178 1.0469 1.5294 C 0 0 0 0 0 0 0 0 0 0 0 0
3.2749 1.6385 2.1559 C 0 0 0 0 0 0 0 0 0 0 0 0
4.5681 1.2327 1.9205 C 0 0 0 0 0 0 0 0 0 0 0 0
4.7936 0.2093 1.0345 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.3898 -1.1925 0.5982 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.8721 -0.4403 -0.1703 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.4391 0.8106 -1.6511 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.4416 -1.3858 0.7142 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.0551 -1.5059 0.7252 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.8685 1.3482 -2.4928 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.3044 1.4389 -2.4683 H 0 0 0 0 0 0 0 0 0 0 0 0
0.9418 -1.4446 0.5523 H 0 0 0 0 0 0 0 0 0 0 0 0
1.1933 1.3408 1.6915 H 0 0 0 0 0 0 0 0 0 0 0 0
3.0383 2.4452 2.8487 H 0 0 0 0 0 0 0 0 0 0 0 0
5.3784 1.7416 2.4499 H 0 0 0 0 0 0 0 0 0 0 0 0
5.7904 -0.1355 0.8246 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
6 9 1 0
9 10 1 0
10 11 1 0
11 12 1 0
12 13 2 0
12 14 1 0
14 15 2 0
15 16 1 0
16 17 2 0
17 18 1 0
18 19 2 0
8 3 1 0
15 10 1 0
19 14 1 0
1 20 1 0
1 21 1 0
2 22 1 0
4 23 1 0
5 24 1 0
7 25 1 0
8 26 1 0
10 27 1 0
16 28 1 0
17 29 1 0
18 30 1 0
19 31 1 0
M END
Similar Monomers
Structure
Similarity
IUPAC name
MF
Copolymers