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
5.5571 0.5026 1.5699 C 0 0 0 0 0 0 0 0 0 0 0 0
5.0785 -0.0727 0.5130 C 0 0 0 0 0 0 0 0 0 0 0 0
3.6496 -0.2561 0.3308 C 0 0 0 0 0 0 0 0 0 0 0 0
2.6750 0.1357 1.2103 C 0 0 0 0 0 0 0 0 0 0 0 0
1.3158 -0.0897 0.9378 C 0 0 0 0 0 0 0 0 0 0 0 0
0.8935 -0.7051 -0.2062 C 0 0 0 0 0 0 0 0 0 0 0 0
1.8741 -1.1033 -1.0987 C 0 0 0 0 0 0 0 0 0 0 0 0
3.2002 -0.8875 -0.8409 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.4183 -0.9316 -0.4865 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.4913 -0.5773 0.3322 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.2028 -1.7776 0.6111 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.4822 -1.7493 0.0975 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.3014 -2.6925 0.2148 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.6491 -0.4648 -0.5639 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.4845 0.2528 -0.4413 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.4353 1.4969 -0.9994 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.4867 2.0675 -1.6754 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.6423 1.3297 -1.7850 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.7400 0.0606 -1.2344 C 0 0 0 0 0 0 0 0 0 0 0 0
4.9033 0.8567 2.3353 H 0 0 0 0 0 0 0 0 0 0 0 0
6.6186 0.6314 1.6907 H 0 0 0 0 0 0 0 0 0 0 0 0
5.7794 -0.4216 -0.2481 H 0 0 0 0 0 0 0 0 0 0 0 0
2.9688 0.6278 2.1304 H 0 0 0 0 0 0 0 0 0 0 0 0
0.6398 0.2700 1.7186 H 0 0 0 0 0 0 0 0 0 0 0 0
1.5308 -1.5940 -2.0100 H 0 0 0 0 0 0 0 0 0 0 0 0
3.9558 -1.2062 -1.5518 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.2354 -0.0773 1.2717 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.5198 2.0694 -0.9070 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.4065 3.0495 -2.0997 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.4867 1.7630 -2.3163 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.6578 -0.5070 -1.3300 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