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
5.7238 1.7285 -0.0913 C 0 0 0 0 0 0 0 0 0 0 0 0
5.0755 0.6268 0.1787 C 0 0 0 0 0 0 0 0 0 0 0 0
3.6261 0.6148 0.2648 C 0 0 0 0 0 0 0 0 0 0 0 0
2.8204 1.7089 0.0807 C 0 0 0 0 0 0 0 0 0 0 0 0
1.4375 1.6745 0.1677 C 0 0 0 0 0 0 0 0 0 0 0 0
0.7918 0.4908 0.4544 C 0 0 0 0 0 0 0 0 0 0 0 0
1.5785 -0.6170 0.6424 C 0 0 0 0 0 0 0 0 0 0 0 0
2.9442 -0.5740 0.5546 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.5747 0.5225 0.5265 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.4519 -0.5348 0.7999 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.2141 -0.3246 1.9587 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.5549 -0.3781 1.6745 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.5274 -0.2345 2.4703 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.6994 -0.6379 0.2488 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.4352 -0.7304 -0.2681 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.2836 -0.9799 -1.6397 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.4158 -1.1209 -2.4066 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.6973 -1.0318 -1.9080 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.8375 -0.7868 -0.5613 C 0 0 0 0 0 0 0 0 0 0 0 0
6.8284 1.6682 -0.1423 H 0 0 0 0 0 0 0 0 0 0 0 0
5.2565 2.6932 -0.2680 H 0 0 0 0 0 0 0 0 0 0 0 0
5.6071 -0.2916 0.3419 H 0 0 0 0 0 0 0 0 0 0 0 0
3.2713 2.6594 -0.1456 H 0 0 0 0 0 0 0 0 0 0 0 0
0.8726 2.5888 0.0076 H 0 0 0 0 0 0 0 0 0 0 0 0
1.1169 -1.5723 0.8703 H 0 0 0 0 0 0 0 0 0 0 0 0
3.5723 -1.4512 0.7032 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.8757 -1.5000 0.9703 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.2742 -1.0481 -2.0212 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.2790 -1.3125 -3.4601 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.5793 -1.1452 -2.5247 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.8229 -0.7046 -0.1029 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