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
5.8950 -0.7512 -0.5130 C 0 0 0 0 0 0 0 0 0 0 0 0
5.0527 0.2214 -0.6860 C 0 0 0 0 0 0 0 0 0 0 0 0
3.6518 0.0811 -0.2832 C 0 0 0 0 0 0 0 0 0 0 0 0
2.7743 1.1320 -0.4783 C 0 0 0 0 0 0 0 0 0 0 0 0
1.4582 1.0292 -0.1113 C 0 0 0 0 0 0 0 0 0 0 0 0
0.9381 -0.0961 0.4599 C 0 0 0 0 0 0 0 0 0 0 0 0
1.8238 -1.1605 0.6582 C 0 0 0 0 0 0 0 0 0 0 0 0
3.1398 -1.0581 0.2914 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.3774 -0.2032 0.8285 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.3538 0.7620 0.6916 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.8459 1.1264 1.9850 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.1969 0.8731 2.0964 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.9557 1.0714 3.0937 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.6426 0.3135 0.8263 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.5690 0.2345 -0.0313 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.6820 -0.2570 -1.3131 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.9197 -0.7010 -1.7931 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.0069 -0.6295 -0.9480 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.8639 -0.1335 0.3282 C 0 0 0 0 0 0 0 0 0 0 0 0
6.9374 -0.5947 -0.8331 H 0 0 0 0 0 0 0 0 0 0 0 0
5.6910 -1.7087 -0.0863 H 0 0 0 0 0 0 0 0 0 0 0 0
5.3498 1.1733 -1.1335 H 0 0 0 0 0 0 0 0 0 0 0 0
3.1600 2.0580 -0.9378 H 0 0 0 0 0 0 0 0 0 0 0 0
0.8398 1.9250 -0.3097 H 0 0 0 0 0 0 0 0 0 0 0 0
1.4004 -2.0481 1.1120 H 0 0 0 0 0 0 0 0 0 0 0 0
3.8061 -1.9228 0.4658 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.0251 1.7162 0.2352 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.7955 -0.2984 -1.9559 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.0028 -1.0850 -2.7976 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.9549 -0.9805 -1.3455 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.7262 -0.0888 0.9658 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