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
5.6511 -0.4063 1.0279 C 0 0 0 0 0 0 0 0 0 0 0 0
4.9803 -0.7431 -0.0243 C 0 0 0 0 0 0 0 0 0 0 0 0
3.5910 -0.4037 -0.2276 C 0 0 0 0 0 0 0 0 0 0 0 0
2.9312 -0.8089 -1.4034 C 0 0 0 0 0 0 0 0 0 0 0 0
1.6222 -0.4988 -1.6135 C 0 0 0 0 0 0 0 0 0 0 0 0
0.8926 0.2362 -0.6597 C 0 0 0 0 0 0 0 0 0 0 0 0
1.5513 0.6213 0.4770 C 0 0 0 0 0 0 0 0 0 0 0 0
2.8873 0.3145 0.7099 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.4266 0.5004 -0.9635 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.3017 1.2144 -0.1389 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.8542 2.2761 -0.8645 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.2059 2.1057 -1.0374 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.9461 2.9223 -1.6589 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.5725 0.8595 -0.3895 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.4457 0.3003 0.1606 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.5523 -0.8969 0.8324 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.7584 -1.5507 0.9687 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.8907 -0.9958 0.4199 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.7886 0.2146 -0.2604 C 0 0 0 0 0 0 0 0 0 0 0 0
5.2158 0.1514 1.8242 H 0 0 0 0 0 0 0 0 0 0 0 0
6.7114 -0.6675 1.1789 H 0 0 0 0 0 0 0 0 0 0 0 0
5.4993 -1.3120 -0.7907 H 0 0 0 0 0 0 0 0 0 0 0 0
3.5404 -1.3725 -2.1044 H 0 0 0 0 0 0 0 0 0 0 0 0
1.1501 -0.8270 -2.5276 H 0 0 0 0 0 0 0 0 0 0 0 0
1.0482 1.1836 1.2405 H 0 0 0 0 0 0 0 0 0 0 0 0
3.3527 0.6578 1.6489 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.8284 1.5628 0.8144 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.6485 -1.3171 1.2573 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.8454 -2.4843 1.4918 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.8670 -1.4782 0.5031 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.6930 0.6417 -0.6895 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