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
5.6226 -0.9561 -1.1757 C 0 0 0 0 0 0 0 0 0 0 0 0
4.9957 0.1888 -1.1155 C 0 0 0 0 0 0 0 0 0 0 0 0
3.6227 0.2777 -0.6419 C 0 0 0 0 0 0 0 0 0 0 0 0
2.9702 1.5114 -0.5849 C 0 0 0 0 0 0 0 0 0 0 0 0
1.6878 1.6622 -0.1522 C 0 0 0 0 0 0 0 0 0 0 0 0
0.9473 0.5449 0.2676 C 0 0 0 0 0 0 0 0 0 0 0 0
1.5701 -0.6696 0.2185 C 0 0 0 0 0 0 0 0 0 0 0 0
2.8720 -0.7953 -0.2247 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.3455 0.7436 0.6973 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.2254 -0.2566 1.1499 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.6415 0.0868 2.4465 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.9910 0.3102 2.5178 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.6788 0.6353 3.5347 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.5069 0.1001 1.1737 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.4762 -0.2373 0.3450 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.7082 -0.4948 -1.0161 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.9814 -0.4087 -1.5267 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.0192 -0.0673 -0.6851 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.8069 0.1875 0.6494 C 0 0 0 0 0 0 0 0 0 0 0 0
6.6653 -0.9820 -1.5412 H 0 0 0 0 0 0 0 0 0 0 0 0
5.2256 -1.9194 -0.8991 H 0 0 0 0 0 0 0 0 0 0 0 0
5.5002 1.0894 -1.4212 H 0 0 0 0 0 0 0 0 0 0 0 0
3.5259 2.3843 -0.9048 H 0 0 0 0 0 0 0 0 0 0 0 0
1.1884 2.6360 -0.1128 H 0 0 0 0 0 0 0 0 0 0 0 0
1.0579 -1.5932 0.5301 H 0 0 0 0 0 0 0 0 0 0 0 0
3.3319 -1.7847 -0.2479 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.7681 -1.2797 1.1325 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.8561 -0.7594 -1.6342 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.1622 -0.6088 -2.5849 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.0154 -0.0040 -1.1035 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.6007 0.4585 1.3393 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