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
5.6360 -0.0377 1.9661 C 0 0 0 0 0 0 0 0 0 0 0 0
4.8995 -0.7411 1.1177 C 0 0 0 0 0 0 0 0 0 0 0 0
3.4687 -0.6151 0.9949 C 0 0 0 0 0 0 0 0 0 0 0 0
2.7747 -1.3808 0.0902 C 0 0 0 0 0 0 0 0 0 0 0 0
1.4110 -1.2889 -0.0557 C 0 0 0 0 0 0 0 0 0 0 0 0
0.6884 -0.4079 0.7177 C 0 0 0 0 0 0 0 0 0 0 0 0
1.3908 0.3602 1.6264 C 0 0 0 0 0 0 0 0 0 0 0 0
2.7731 0.2662 1.7734 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.6631 -0.2406 0.6510 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.5693 -0.8903 -0.1726 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.5314 -1.5306 0.6565 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.7889 -0.9745 0.4748 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.8795 -1.2728 1.0261 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.6799 0.0974 -0.5268 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.3546 0.1379 -0.9043 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.9811 1.0703 -1.8471 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.9394 1.9211 -2.3734 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.2600 1.8838 -1.9999 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.6314 0.9533 -1.0594 C 0 0 0 0 0 0 0 0 0 0 0 0
5.1745 0.6735 2.6119 H 0 0 0 0 0 0 0 0 0 0 0 0
6.7226 -0.1801 2.0117 H 0 0 0 0 0 0 0 0 0 0 0 0
5.3832 -1.4704 0.4574 H 0 0 0 0 0 0 0 0 0 0 0 0
3.3166 -2.0759 -0.5250 H 0 0 0 0 0 0 0 0 0 0 0 0
0.8908 -1.9056 -0.7776 H 0 0 0 0 0 0 0 0 0 0 0 0
0.8693 1.0789 2.2692 H 0 0 0 0 0 0 0 0 0 0 0 0
3.2174 0.9125 2.5122 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.1281 -1.6387 -0.8605 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.9593 1.1693 -2.1998 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.6179 2.6459 -3.1142 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.9630 2.5680 -2.4405 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.6696 0.9129 -0.7557 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