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
-5.6458 -1.5009 -1.0600 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.8988 -1.2552 -0.0240 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.5489 -0.6849 -0.1416 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.9644 -0.3653 -1.3412 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.6991 0.1652 -1.3868 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.9290 0.4138 -0.2407 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.5307 0.0872 0.9563 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.8135 -0.4507 1.0035 C 0 0 0 0 0 0 0 0 0 0 0 0
0.3259 0.9437 -0.3441 O 0 0 0 0 0 0 0 0 0 0 0 0
1.2268 1.2549 0.6751 C 0 0 0 0 0 0 0 0 0 0 0 0
1.6907 2.5928 0.5968 O 0 0 0 0 0 0 0 0 0 0 0 0
3.0476 2.6549 0.3545 C 0 0 0 0 0 0 0 0 0 0 0 0
3.7782 3.6733 0.2275 O 0 0 0 0 0 0 0 0 0 0 0 0
3.5309 1.2919 0.2633 C 0 0 0 0 0 0 0 0 0 0 0 0
2.4585 0.4465 0.4519 C 0 0 0 0 0 0 0 0 0 0 0 0
2.6248 -0.9126 0.4173 C 0 0 0 0 0 0 0 0 0 0 0 0
3.8647 -1.4802 0.1936 C 0 0 0 0 0 0 0 0 0 0 0 0
4.9508 -0.6563 0.0024 C 0 0 0 0 0 0 0 0 0 0 0 0
4.7793 0.7116 0.0380 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.6527 -1.9298 -0.9182 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.3995 -1.3326 -2.0935 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.2947 -1.4833 0.9678 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.5528 -0.5543 -2.2312 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.2593 0.4084 -2.3302 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.0048 0.2463 1.9072 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.2683 -0.7006 1.9559 H 0 0 0 0 0 0 0 0 0 0 0 0
0.8059 1.0171 1.6615 H 0 0 0 0 0 0 0 0 0 0 0 0
1.7994 -1.5998 0.5624 H 0 0 0 0 0 0 0 0 0 0 0 0
3.9990 -2.5524 0.1658 H 0 0 0 0 0 0 0 0 0 0 0 0
5.9529 -1.0584 -0.1782 H 0 0 0 0 0 0 0 0 0 0 0 0
5.6268 1.3698 -0.1112 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