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
5.4067 -1.6477 0.9772 C 0 0 0 0 0 0 0 0 0 0 0 0
4.8148 -1.5466 -0.1671 C 0 0 0 0 0 0 0 0 0 0 0 0
3.5091 -0.9368 -0.3307 C 0 0 0 0 0 0 0 0 0 0 0 0
2.9269 -0.8623 -1.6096 C 0 0 0 0 0 0 0 0 0 0 0 0
1.6983 -0.2838 -1.7344 C 0 0 0 0 0 0 0 0 0 0 0 0
0.9904 0.2414 -0.6345 C 0 0 0 0 0 0 0 0 0 0 0 0
1.5737 0.1584 0.5966 C 0 0 0 0 0 0 0 0 0 0 0 0
2.8223 -0.4271 0.7386 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.2361 0.8024 -0.8599 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.0696 1.3660 0.1011 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.4191 2.6989 -0.2141 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.7780 2.8402 -0.3468 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.4442 3.8863 -0.6235 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.3981 1.5479 -0.1133 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.3853 0.6647 0.1542 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.6903 -0.6406 0.4142 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.0117 -1.1021 0.4150 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.0184 -0.2119 0.1464 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.7292 1.1077 -0.1178 C 0 0 0 0 0 0 0 0 0 0 0 0
4.9820 -1.2920 1.8838 H 0 0 0 0 0 0 0 0 0 0 0 0
6.3987 -2.1243 1.0201 H 0 0 0 0 0 0 0 0 0 0 0 0
5.3081 -1.9366 -1.0787 H 0 0 0 0 0 0 0 0 0 0 0 0
3.4934 -1.2733 -2.4332 H 0 0 0 0 0 0 0 0 0 0 0 0
1.2391 -0.2213 -2.7206 H 0 0 0 0 0 0 0 0 0 0 0 0
1.1037 0.5364 1.5057 H 0 0 0 0 0 0 0 0 0 0 0 0
3.2479 -0.4669 1.7628 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.6057 1.3044 1.1058 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.9251 -1.3683 0.6294 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.2716 -2.1251 0.6171 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.0563 -0.5359 0.1387 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.4763 1.8480 -0.3344 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