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
5.8705 -1.0451 0.0488 C 0 0 0 0 0 0 0 0 0 0 0 0
4.9959 -0.3471 0.7169 C 0 0 0 0 0 0 0 0 0 0 0 0
3.6239 -0.1894 0.2868 C 0 0 0 0 0 0 0 0 0 0 0 0
2.7831 0.5865 1.0942 C 0 0 0 0 0 0 0 0 0 0 0 0
1.4537 0.7525 0.6982 C 0 0 0 0 0 0 0 0 0 0 0 0
0.9612 0.1799 -0.4483 C 0 0 0 0 0 0 0 0 0 0 0 0
1.8336 -0.5982 -1.2436 C 0 0 0 0 0 0 0 0 0 0 0 0
3.1419 -0.7602 -0.8518 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.3359 0.3312 -0.8515 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.3119 1.0624 -0.1814 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.7683 2.0910 -1.0623 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.1108 1.9847 -1.3388 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.7653 2.7600 -2.0849 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.5830 0.8233 -0.6053 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.5353 0.2738 0.0779 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.7032 -0.8466 0.8616 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.9815 -1.3983 0.9313 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.0403 -0.8290 0.2305 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.8683 0.2846 -0.5471 C 0 0 0 0 0 0 0 0 0 0 0 0
5.6133 -1.5436 -0.8646 H 0 0 0 0 0 0 0 0 0 0 0 0
6.8927 -1.1299 0.4209 H 0 0 0 0 0 0 0 0 0 0 0 0
5.3366 0.1360 1.6473 H 0 0 0 0 0 0 0 0 0 0 0 0
3.1609 1.0416 1.9988 H 0 0 0 0 0 0 0 0 0 0 0 0
0.8525 1.3669 1.3696 H 0 0 0 0 0 0 0 0 0 0 0 0
1.4162 -1.0328 -2.1355 H 0 0 0 0 0 0 0 0 0 0 0 0
3.7748 -1.3761 -1.5098 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.9393 1.5387 0.7544 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.8991 -1.3006 1.4097 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.1437 -2.2798 1.5399 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.0361 -1.2589 0.2849 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.6887 0.7225 -1.0877 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