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
3.9176 -1.9342 3.7735 C 0 0 0 0 0 0 0 0 0 0 0 0
3.9625 -0.8587 3.0330 C 0 0 0 0 0 0 0 0 0 0 0 0
2.9865 -0.6099 1.9952 C 0 0 0 0 0 0 0 0 0 0 0 0
3.0448 0.5455 1.2087 C 0 0 0 0 0 0 0 0 0 0 0 0
2.1604 0.8369 0.2204 C 0 0 0 0 0 0 0 0 0 0 0 0
1.1109 -0.0431 -0.0636 C 0 0 0 0 0 0 0 0 0 0 0 0
1.0265 -1.1835 0.6890 C 0 0 0 0 0 0 0 0 0 0 0 0
1.9433 -1.4516 1.6889 C 0 0 0 0 0 0 0 0 0 0 0 0
0.2230 0.2819 -1.0794 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.8592 -0.4861 -1.4735 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.7186 -0.7385 -2.8471 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.7244 -0.1165 -3.5314 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.8855 -0.1461 -4.7864 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.5879 0.5877 -2.6073 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.0653 0.3643 -1.3674 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.6536 0.9012 -0.2334 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.7872 1.6743 -0.3661 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.3090 1.8942 -1.6314 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.7333 1.3677 -2.7510 C 0 0 0 0 0 0 0 0 0 0 0 0
4.6723 -2.1026 4.5586 H 0 0 0 0 0 0 0 0 0 0 0 0
3.1882 -2.7161 3.6996 H 0 0 0 0 0 0 0 0 0 0 0 0
4.7476 -0.1392 3.2010 H 0 0 0 0 0 0 0 0 0 0 0 0
3.8665 1.2222 1.4401 H 0 0 0 0 0 0 0 0 0 0 0 0
2.2115 1.7332 -0.3844 H 0 0 0 0 0 0 0 0 0 0 0 0
0.2368 -1.9015 0.5159 H 0 0 0 0 0 0 0 0 0 0 0 0
1.8296 -2.3851 2.2659 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.9915 -1.4387 -0.8992 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.2432 0.7245 0.7288 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.2791 2.1132 0.4930 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.1996 2.5022 -1.7304 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.0906 1.5024 -3.7596 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