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
-5.7597 0.0526 -0.5309 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.0010 -0.9962 -0.3359 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.5899 -0.8337 -0.0524 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.8257 -1.9751 0.1472 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.4936 -1.8717 0.4167 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.8567 -0.6126 0.5002 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.6562 0.4898 0.2949 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.0192 0.4110 0.0181 C 0 0 0 0 0 0 0 0 0 0 0 0
0.4778 -0.5698 0.7725 O 0 0 0 0 0 0 0 0 0 0 0 0
1.2464 0.5592 0.8880 C 0 0 0 0 0 0 0 0 0 0 0 0
1.8088 0.5783 2.1905 O 0 0 0 0 0 0 0 0 0 0 0 0
3.1855 0.6047 2.1543 C 0 0 0 0 0 0 0 0 0 0 0 0
4.0036 0.6267 3.1260 O 0 0 0 0 0 0 0 0 0 0 0 0
3.5494 0.6028 0.7503 C 0 0 0 0 0 0 0 0 0 0 0 0
2.4212 0.5760 -0.0221 C 0 0 0 0 0 0 0 0 0 0 0 0
2.5843 0.5704 -1.3911 C 0 0 0 0 0 0 0 0 0 0 0 0
3.8406 0.5910 -1.9792 C 0 0 0 0 0 0 0 0 0 0 0 0
4.9707 0.6179 -1.1830 C 0 0 0 0 0 0 0 0 0 0 0 0
4.8291 0.6239 0.1801 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.4770 1.0719 -0.5110 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.8286 -0.1319 -0.7433 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.4112 -1.9911 -0.3828 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.3175 -2.9659 0.0834 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.8668 -2.7578 0.5785 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.2495 1.5080 0.3403 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.5631 1.3339 -0.1280 H 0 0 0 0 0 0 0 0 0 0 0 0
0.6165 1.4720 0.7246 H 0 0 0 0 0 0 0 0 0 0 0 0
1.6989 0.5494 -2.0008 H 0 0 0 0 0 0 0 0 0 0 0 0
3.9859 0.5869 -3.0515 H 0 0 0 0 0 0 0 0 0 0 0 0
5.9783 0.6345 -1.6280 H 0 0 0 0 0 0 0 0 0 0 0 0
5.7186 0.6449 0.7884 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