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
5.9321 0.5714 0.3189 C 0 0 0 0 0 0 0 0 0 0 0 0
5.0327 -0.2627 0.7856 C 0 0 0 0 0 0 0 0 0 0 0 0
3.6530 -0.2131 0.3397 C 0 0 0 0 0 0 0 0 0 0 0 0
2.7360 -1.1290 0.8724 C 0 0 0 0 0 0 0 0 0 0 0 0
1.4161 -1.1189 0.4786 C 0 0 0 0 0 0 0 0 0 0 0 0
0.9194 -0.2260 -0.4465 C 0 0 0 0 0 0 0 0 0 0 0 0
1.8466 0.6700 -0.9589 C 0 0 0 0 0 0 0 0 0 0 0 0
3.1812 0.6882 -0.5855 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.3526 -0.1317 -0.9000 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.4329 -0.9332 -0.5150 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.9316 -1.5432 -1.6766 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.2352 -1.1755 -1.8829 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.0182 -1.5231 -2.8267 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.6255 -0.2771 -0.8076 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.5558 -0.1144 0.0315 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.6981 0.7022 1.1290 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.8685 1.3682 1.4282 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.9487 1.2105 0.5902 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.8141 0.3928 -0.5131 C 0 0 0 0 0 0 0 0 0 0 0 0
5.7605 1.3514 -0.4130 H 0 0 0 0 0 0 0 0 0 0 0 0
6.9726 0.5007 0.6842 H 0 0 0 0 0 0 0 0 0 0 0 0
5.3296 -0.9938 1.5112 H 0 0 0 0 0 0 0 0 0 0 0 0
3.0801 -1.8454 1.5988 H 0 0 0 0 0 0 0 0 0 0 0 0
0.7230 -1.8524 0.9173 H 0 0 0 0 0 0 0 0 0 0 0 0
1.5197 1.3911 -1.6844 H 0 0 0 0 0 0 0 0 0 0 0 0
3.8741 1.4074 -1.0118 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.1105 -1.6911 0.2409 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.8657 0.8379 1.7951 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.9771 2.0135 2.2974 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.9073 1.6892 0.7389 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.6350 0.2359 -1.2034 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