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
5.6791 0.7470 -0.9147 C 0 0 0 0 0 0 0 0 0 0 0 0
4.9744 1.2881 0.0440 C 0 0 0 0 0 0 0 0 0 0 0 0
3.6035 0.8532 0.2672 C 0 0 0 0 0 0 0 0 0 0 0 0
2.9620 -0.1090 -0.4650 C 0 0 0 0 0 0 0 0 0 0 0 0
1.6449 -0.4896 -0.2095 C 0 0 0 0 0 0 0 0 0 0 0 0
0.9107 0.0809 0.7961 C 0 0 0 0 0 0 0 0 0 0 0 0
1.5575 1.0568 1.5408 C 0 0 0 0 0 0 0 0 0 0 0 0
2.8558 1.4367 1.2942 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.3705 -0.2202 1.1208 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.2559 -1.1356 0.5651 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.6958 -2.1352 1.3919 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.0628 -2.2226 1.3448 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.8312 -3.0286 1.9746 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.5396 -1.2019 0.4170 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.4368 -0.5403 -0.0576 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.6266 0.4942 -0.9718 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.8859 0.8074 -1.3567 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.0035 0.1500 -0.8871 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.8481 -0.8776 0.0180 C 0 0 0 0 0 0 0 0 0 0 0 0
5.3539 -0.0141 -1.5879 H 0 0 0 0 0 0 0 0 0 0 0 0
6.7104 1.0981 -1.0562 H 0 0 0 0 0 0 0 0 0 0 0 0
5.3727 2.0652 0.6975 H 0 0 0 0 0 0 0 0 0 0 0 0
3.4868 -0.5988 -1.2742 H 0 0 0 0 0 0 0 0 0 0 0 0
1.2048 -1.2526 -0.8254 H 0 0 0 0 0 0 0 0 0 0 0 0
1.0583 1.5686 2.3613 H 0 0 0 0 0 0 0 0 0 0 0 0
3.3466 2.2147 1.9007 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.6916 -1.6407 -0.2812 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.7225 0.9940 -1.3239 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.0398 1.6201 -2.0752 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.0095 0.4281 -1.2187 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.7012 -1.4364 0.4260 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