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
5.6960 0.3341 -1.4140 C 0 0 0 0 0 0 0 0 0 0 0 0
4.9676 -0.2523 -0.5026 C 0 0 0 0 0 0 0 0 0 0 0 0
3.5163 -0.2817 -0.6115 C 0 0 0 0 0 0 0 0 0 0 0 0
2.8012 -0.9233 0.3943 C 0 0 0 0 0 0 0 0 0 0 0 0
1.4050 -1.0059 0.3811 C 0 0 0 0 0 0 0 0 0 0 0 0
0.7014 -0.4429 -0.6470 C 0 0 0 0 0 0 0 0 0 0 0 0
1.3832 0.1950 -1.6502 C 0 0 0 0 0 0 0 0 0 0 0 0
2.7698 0.2647 -1.6164 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.6593 -0.4883 -0.7191 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.5159 -1.0894 0.2026 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.3674 -1.9585 -0.4796 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.6642 -1.5110 -0.3646 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.7247 -2.0282 -0.8461 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.7245 -0.2893 0.4233 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.4221 -0.0294 0.7701 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.0843 1.0720 1.5339 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.0912 1.9283 1.9549 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.4106 1.6803 1.6136 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.6991 0.5763 0.8548 C 0 0 0 0 0 0 0 0 0 0 0 0
5.2533 0.8052 -2.2584 H 0 0 0 0 0 0 0 0 0 0 0 0
6.7670 0.3461 -1.3171 H 0 0 0 0 0 0 0 0 0 0 0 0
5.4744 -0.7220 0.3466 H 0 0 0 0 0 0 0 0 0 0 0 0
3.3516 -1.3693 1.2081 H 0 0 0 0 0 0 0 0 0 0 0 0
0.9422 -1.5327 1.2205 H 0 0 0 0 0 0 0 0 0 0 0 0
0.8788 0.6651 -2.4998 H 0 0 0 0 0 0 0 0 0 0 0 0
3.3003 0.7748 -2.4201 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.0142 -1.5706 1.0707 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.0644 1.2923 1.8164 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.8632 2.8014 2.5549 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.1646 2.3849 1.9701 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.7384 0.3743 0.5816 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