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
5.6238 0.5636 1.1595 C 0 0 0 0 0 0 0 0 0 0 0 0
4.9768 0.9660 0.0962 C 0 0 0 0 0 0 0 0 0 0 0 0
3.5832 0.5991 -0.1210 C 0 0 0 0 0 0 0 0 0 0 0 0
2.9223 -0.1756 0.7859 C 0 0 0 0 0 0 0 0 0 0 0 0
1.5952 -0.5138 0.5604 C 0 0 0 0 0 0 0 0 0 0 0 0
0.9275 -0.0886 -0.5539 C 0 0 0 0 0 0 0 0 0 0 0 0
1.6211 0.6928 -1.4526 C 0 0 0 0 0 0 0 0 0 0 0 0
2.9217 1.0417 -1.2608 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.3577 -0.3996 -0.8002 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.2214 -1.1668 -0.0272 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.7159 -2.2910 -0.7109 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.0791 -2.2840 -0.8103 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.8561 -3.1327 -1.3570 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.5229 -1.0626 -0.1420 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.4282 -0.3890 0.3282 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.6258 0.8133 1.0042 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.8933 1.3195 1.1989 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.0060 0.6506 0.7300 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.8069 -0.5351 0.0637 C 0 0 0 0 0 0 0 0 0 0 0 0
5.2173 -0.0434 1.9365 H 0 0 0 0 0 0 0 0 0 0 0 0
6.6898 0.8608 1.2977 H 0 0 0 0 0 0 0 0 0 0 0 0
5.4909 1.5852 -0.6368 H 0 0 0 0 0 0 0 0 0 0 0 0
3.3704 -0.5605 1.7010 H 0 0 0 0 0 0 0 0 0 0 0 0
1.1283 -1.1304 1.3175 H 0 0 0 0 0 0 0 0 0 0 0 0
1.1459 1.0671 -2.3660 H 0 0 0 0 0 0 0 0 0 0 0 0
3.5018 1.6552 -1.9451 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.7655 -1.5628 0.9114 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.7352 1.3368 1.3726 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.0245 2.2665 1.7332 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.0219 1.0312 0.8716 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.6556 -1.1135 -0.3331 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