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
5.8813 0.5644 -0.7238 C 0 0 0 0 0 0 0 0 0 0 0 0
4.9869 -0.3704 -0.6089 C 0 0 0 0 0 0 0 0 0 0 0 0
3.6195 -0.0891 -0.2322 C 0 0 0 0 0 0 0 0 0 0 0 0
2.7432 -1.1793 -0.1401 C 0 0 0 0 0 0 0 0 0 0 0 0
1.4310 -0.9157 0.2206 C 0 0 0 0 0 0 0 0 0 0 0 0
0.9300 0.3315 0.4931 C 0 0 0 0 0 0 0 0 0 0 0 0
1.8439 1.3970 0.3887 C 0 0 0 0 0 0 0 0 0 0 0 0
3.1431 1.1743 0.0360 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.3555 0.5724 0.8444 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.3726 -0.3709 0.9890 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.8806 -0.2653 2.3055 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.2129 0.0809 2.3407 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.9761 0.2596 3.3228 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.6059 0.2117 0.9456 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.5486 -0.0469 0.1222 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.6526 0.0087 -1.2724 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.8551 0.3340 -1.8625 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.9359 0.5988 -1.0492 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.8163 0.5397 0.3220 C 0 0 0 0 0 0 0 0 0 0 0 0
5.6344 1.5895 -0.5413 H 0 0 0 0 0 0 0 0 0 0 0 0
6.9154 0.3341 -1.0108 H 0 0 0 0 0 0 0 0 0 0 0 0
5.3046 -1.3976 -0.8093 H 0 0 0 0 0 0 0 0 0 0 0 0
3.0879 -2.1961 -0.3462 H 0 0 0 0 0 0 0 0 0 0 0 0
0.7689 -1.7971 0.2834 H 0 0 0 0 0 0 0 0 0 0 0 0
1.4477 2.3926 0.6052 H 0 0 0 0 0 0 0 0 0 0 0 0
3.8151 2.0352 -0.0316 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.0462 -1.4229 0.7830 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.7888 -0.2032 -1.9111 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.9446 0.3795 -2.9462 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.8891 0.8563 -1.4980 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.6720 0.7490 0.9815 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