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
5.9678 -0.0616 0.9937 C 0 0 0 0 0 0 0 0 0 0 0 0
5.1153 -0.3248 0.0403 C 0 0 0 0 0 0 0 0 0 0 0 0
3.6811 -0.3684 0.2387 C 0 0 0 0 0 0 0 0 0 0 0 0
2.8187 -0.6572 -0.8275 C 0 0 0 0 0 0 0 0 0 0 0 0
1.4560 -0.7126 -0.7021 C 0 0 0 0 0 0 0 0 0 0 0 0
0.8345 -0.4831 0.5048 C 0 0 0 0 0 0 0 0 0 0 0 0
1.6802 -0.1915 1.5880 C 0 0 0 0 0 0 0 0 0 0 0 0
3.0433 -0.1422 1.4351 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.5242 -0.5190 0.7166 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.4505 -0.7941 -0.2695 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.1324 -2.0013 0.1188 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.4688 -1.7614 0.2885 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.3573 -2.5996 0.6276 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.7508 -0.3588 0.0175 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.5504 0.2273 -0.3167 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.4723 1.5629 -0.6328 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.6090 2.3399 -0.6185 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.8350 1.7706 -0.2837 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.9040 0.4303 0.0319 C 0 0 0 0 0 0 0 0 0 0 0 0
5.6309 0.1424 2.0073 H 0 0 0 0 0 0 0 0 0 0 0 0
7.0317 -0.0503 0.7517 H 0 0 0 0 0 0 0 0 0 0 0 0
5.4897 -0.5222 -0.9540 H 0 0 0 0 0 0 0 0 0 0 0 0
3.2954 -0.8412 -1.7892 H 0 0 0 0 0 0 0 0 0 0 0 0
0.8453 -0.9466 -1.5902 H 0 0 0 0 0 0 0 0 0 0 0 0
1.2275 -0.0063 2.5481 H 0 0 0 0 0 0 0 0 0 0 0 0
3.6894 0.0877 2.2946 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.0709 -0.9938 -1.2753 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.5210 1.9989 -0.8913 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.6025 3.4052 -0.8612 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.7217 2.4104 -0.2802 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.8362 -0.0396 0.2948 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