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
5.8944 -0.2371 0.7864 C 0 0 0 0 0 0 0 0 0 0 0 0
5.0059 0.6795 0.5371 C 0 0 0 0 0 0 0 0 0 0 0 0
3.6279 0.3111 0.1949 C 0 0 0 0 0 0 0 0 0 0 0 0
3.1795 -0.9836 0.1125 C 0 0 0 0 0 0 0 0 0 0 0 0
1.8803 -1.2860 -0.2112 C 0 0 0 0 0 0 0 0 0 0 0 0
0.9317 -0.2824 -0.4779 C 0 0 0 0 0 0 0 0 0 0 0 0
1.4101 1.0036 -0.3877 C 0 0 0 0 0 0 0 0 0 0 0 0
2.7090 1.3059 -0.0640 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.3456 -0.6638 -0.7941 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.3889 0.1977 -1.0813 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.9697 -0.0287 -2.3471 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.3156 -0.2780 -2.2206 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.1647 -0.5257 -3.1448 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.6912 -0.2244 -0.8157 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.5318 0.0610 -0.1400 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.5315 0.1851 1.2386 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.7386 0.0127 1.9212 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.9134 -0.2733 1.2718 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.8684 -0.3884 -0.1046 C 0 0 0 0 0 0 0 0 0 0 0 0
5.6571 -1.2721 0.7517 H 0 0 0 0 0 0 0 0 0 0 0 0
6.9111 0.1214 1.0368 H 0 0 0 0 0 0 0 0 0 0 0 0
5.2476 1.7565 0.5720 H 0 0 0 0 0 0 0 0 0 0 0 0
3.8638 -1.8027 0.3072 H 0 0 0 0 0 0 0 0 0 0 0 0
1.5307 -2.3178 -0.2749 H 0 0 0 0 0 0 0 0 0 0 0 0
0.6961 1.8261 -0.5900 H 0 0 0 0 0 0 0 0 0 0 0 0
3.0395 2.3298 -0.0050 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.1088 1.2797 -1.0365 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.6268 0.4076 1.7638 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.7756 0.1025 2.9990 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.8403 -0.4031 1.8237 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.7736 -0.6133 -0.6550 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