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
2.9229 1.1217 -4.8313 C 0 0 0 0 0 0 0 0 0 0 0 0
3.1821 0.2446 -3.9035 C 0 0 0 0 0 0 0 0 0 0 0 0
2.2428 -0.0389 -2.8340 C 0 0 0 0 0 0 0 0 0 0 0 0
1.0189 0.5633 -2.6843 C 0 0 0 0 0 0 0 0 0 0 0 0
0.1522 0.2508 -1.6322 C 0 0 0 0 0 0 0 0 0 0 0 0
0.4814 -0.6850 -0.6820 C 0 0 0 0 0 0 0 0 0 0 0 0
1.7342 -1.3060 -0.8293 C 0 0 0 0 0 0 0 0 0 0 0 0
2.5666 -0.9932 -1.8559 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.3183 -1.0504 0.3874 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.5741 -0.5148 0.6465 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.5888 -1.5156 0.6811 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.1153 -1.5510 1.9525 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.0489 -2.3490 2.3026 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.4620 -0.5778 2.7818 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.5288 0.0628 2.0249 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.7495 1.0475 2.5578 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.9209 1.3857 3.8772 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.8639 0.7404 4.6472 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.6459 -0.2485 4.1105 C 0 0 0 0 0 0 0 0 0 0 0 0
2.0037 1.6711 -4.8431 H 0 0 0 0 0 0 0 0 0 0 0 0
3.6245 1.3307 -5.6265 H 0 0 0 0 0 0 0 0 0 0 0 0
4.1231 -0.2850 -3.9334 H 0 0 0 0 0 0 0 0 0 0 0 0
0.7035 1.3046 -3.3960 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.7974 0.7545 -1.5629 H 0 0 0 0 0 0 0 0 0 0 0 0
2.0038 -2.0457 -0.0853 H 0 0 0 0 0 0 0 0 0 0 0 0
3.5415 -1.4769 -1.9701 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.9256 0.2542 -0.0736 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.0148 1.5405 1.9325 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.3305 2.1535 4.3373 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.0170 0.9930 5.6979 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.3998 -0.7809 4.6835 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