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
5.8993 -0.4702 -0.9227 C 0 0 0 0 0 0 0 0 0 0 0 0
5.0819 -0.7228 0.0746 C 0 0 0 0 0 0 0 0 0 0 0 0
3.6815 -0.3111 0.0766 C 0 0 0 0 0 0 0 0 0 0 0 0
3.0859 0.3745 -0.9533 C 0 0 0 0 0 0 0 0 0 0 0 0
1.7426 0.7390 -0.8901 C 0 0 0 0 0 0 0 0 0 0 0 0
0.9373 0.4435 0.1856 C 0 0 0 0 0 0 0 0 0 0 0 0
1.5328 -0.2440 1.2194 C 0 0 0 0 0 0 0 0 0 0 0 0
2.8586 -0.6108 1.1711 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.3659 0.8479 0.1444 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.3481 0.6562 1.1157 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.8066 1.9342 1.5218 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.1258 2.1098 1.2077 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.7996 3.1377 1.4446 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.6054 0.8996 0.5542 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.5305 0.0065 0.4925 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.7675 -1.2031 -0.0895 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.9869 -1.5809 -0.6085 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.0526 -0.7095 -0.5533 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.8358 0.5252 0.0333 C 0 0 0 0 0 0 0 0 0 0 0 0
5.5633 0.0506 -1.7748 H 0 0 0 0 0 0 0 0 0 0 0 0
6.9287 -0.8174 -0.8341 H 0 0 0 0 0 0 0 0 0 0 0 0
5.4285 -1.2685 0.9709 H 0 0 0 0 0 0 0 0 0 0 0 0
3.6811 0.6362 -1.8359 H 0 0 0 0 0 0 0 0 0 0 0 0
1.3244 1.2824 -1.7384 H 0 0 0 0 0 0 0 0 0 0 0 0
0.9375 -0.4933 2.0769 H 0 0 0 0 0 0 0 0 0 0 0 0
3.3082 -1.1484 1.9891 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.0068 0.1094 2.0165 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.9340 -1.9126 -0.1445 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.1527 -2.5448 -1.0654 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.0330 -0.9481 -0.9430 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.6405 1.2326 0.0960 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