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
5.6430 1.0913 -0.5317 C 0 0 0 0 0 0 0 0 0 0 0 0
5.0612 0.1207 0.0952 C 0 0 0 0 0 0 0 0 0 0 0 0
3.6454 -0.1608 0.0156 C 0 0 0 0 0 0 0 0 0 0 0 0
2.8001 0.6007 -0.7493 C 0 0 0 0 0 0 0 0 0 0 0 0
1.4313 0.3438 -0.8379 C 0 0 0 0 0 0 0 0 0 0 0 0
0.8817 -0.6994 -0.1478 C 0 0 0 0 0 0 0 0 0 0 0 0
1.7563 -1.4714 0.6314 C 0 0 0 0 0 0 0 0 0 0 0 0
3.0968 -1.2419 0.7352 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.4487 -1.0135 -0.1842 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.4091 -0.3130 -0.9262 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.0331 -1.2430 -1.7600 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.3529 -1.3998 -1.4657 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.2252 -2.1455 -2.0009 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.6296 -0.4985 -0.3422 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.4871 0.1531 -0.0107 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.4910 1.0729 1.0359 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.6417 1.3183 1.7267 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.8121 0.6651 1.4034 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.8082 -0.2443 0.3686 C 0 0 0 0 0 0 0 0 0 0 0 0
5.1060 1.7636 -1.1629 H 0 0 0 0 0 0 0 0 0 0 0 0
6.7108 1.2767 -0.4510 H 0 0 0 0 0 0 0 0 0 0 0 0
5.6805 -0.5309 0.7276 H 0 0 0 0 0 0 0 0 0 0 0 0
3.1852 1.4502 -1.3244 H 0 0 0 0 0 0 0 0 0 0 0 0
0.8593 1.0098 -1.4719 H 0 0 0 0 0 0 0 0 0 0 0 0
1.3264 -2.3017 1.1822 H 0 0 0 0 0 0 0 0 0 0 0 0
3.7702 -1.8385 1.3369 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.9950 0.5503 -1.5055 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.5392 1.5719 1.2624 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.6487 2.0405 2.5500 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.7425 0.8458 1.9419 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.6904 -0.7725 0.0841 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