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
5.7948 0.5639 0.6302 C 0 0 0 0 0 0 0 0 0 0 0 0
4.9158 -0.3927 0.7754 C 0 0 0 0 0 0 0 0 0 0 0 0
3.5634 -0.2496 0.2777 C 0 0 0 0 0 0 0 0 0 0 0 0
2.6358 -1.2681 0.4346 C 0 0 0 0 0 0 0 0 0 0 0 0
1.3362 -1.1908 -0.0168 C 0 0 0 0 0 0 0 0 0 0 0 0
0.9228 -0.0547 -0.6564 C 0 0 0 0 0 0 0 0 0 0 0 0
1.8223 0.9692 -0.8247 C 0 0 0 0 0 0 0 0 0 0 0 0
3.1384 0.8891 -0.3667 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.3415 0.0806 -1.1223 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.4187 -0.7905 -1.0792 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.9794 -1.0910 -2.3169 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.3005 -0.6948 -2.3118 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.1605 -0.7932 -3.2512 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.6033 -0.1129 -1.0109 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.4684 -0.1575 -0.2328 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.5016 0.3371 1.0501 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.6294 0.8877 1.6166 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.7702 0.9364 0.8448 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.7535 0.4395 -0.4572 C 0 0 0 0 0 0 0 0 0 0 0 0
5.5709 1.4968 0.1417 H 0 0 0 0 0 0 0 0 0 0 0 0
6.8217 0.4585 1.0066 H 0 0 0 0 0 0 0 0 0 0 0 0
5.1876 -1.3213 1.2772 H 0 0 0 0 0 0 0 0 0 0 0 0
2.9831 -2.1574 0.9428 H 0 0 0 0 0 0 0 0 0 0 0 0
0.6601 -2.0483 0.1490 H 0 0 0 0 0 0 0 0 0 0 0 0
1.5400 1.8979 -1.3296 H 0 0 0 0 0 0 0 0 0 0 0 0
3.7723 1.7400 -0.5430 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.1905 -1.7646 -0.5713 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.6045 0.3044 1.6720 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.6215 1.2620 2.6135 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.6837 1.3596 1.2434 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.6380 0.4647 -1.0891 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