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
5.7021 -0.8722 0.6067 C 0 0 0 0 0 0 0 0 0 0 0 0
5.0891 -0.4317 -0.4619 C 0 0 0 0 0 0 0 0 0 0 0 0
3.6602 -0.1011 -0.3749 C 0 0 0 0 0 0 0 0 0 0 0 0
2.9170 -0.2241 0.7623 C 0 0 0 0 0 0 0 0 0 0 0 0
1.5573 0.1096 0.7742 C 0 0 0 0 0 0 0 0 0 0 0 0
0.8835 0.5725 -0.3217 C 0 0 0 0 0 0 0 0 0 0 0 0
1.6792 0.6884 -1.4806 C 0 0 0 0 0 0 0 0 0 0 0 0
3.0040 0.3705 -1.5191 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.4394 0.9215 -0.4003 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.3176 0.8458 0.6854 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.8051 2.1434 0.9149 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.1660 2.1765 0.7652 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.9380 3.2008 0.9017 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.6166 0.8396 0.4190 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.5192 0.0285 0.3670 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.5977 -1.3158 0.0621 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.8498 -1.8239 -0.1941 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.9801 -1.0420 -0.1524 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.8769 0.2925 0.1533 C 0 0 0 0 0 0 0 0 0 0 0 0
6.7717 -1.1097 0.5046 H 0 0 0 0 0 0 0 0 0 0 0 0
5.2612 -1.0211 1.5625 H 0 0 0 0 0 0 0 0 0 0 0 0
5.6267 -0.3111 -1.4014 H 0 0 0 0 0 0 0 0 0 0 0 0
3.3547 -0.5788 1.6739 H 0 0 0 0 0 0 0 0 0 0 0 0
0.9934 -0.0033 1.7093 H 0 0 0 0 0 0 0 0 0 0 0 0
1.1832 1.0536 -2.3780 H 0 0 0 0 0 0 0 0 0 0 0 0
3.6191 0.4594 -2.4125 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.8562 0.4759 1.6323 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.7168 -1.9296 0.0285 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.9221 -2.8836 -0.4357 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.9665 -1.4814 -0.3628 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.7344 0.9509 0.1993 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