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
5.8961 -1.2186 -0.1690 C 0 0 0 0 0 0 0 0 0 0 0 0
4.9466 -0.8645 -0.9827 C 0 0 0 0 0 0 0 0 0 0 0 0
3.6034 -0.4427 -0.5721 C 0 0 0 0 0 0 0 0 0 0 0 0
3.2014 -0.3766 0.7458 C 0 0 0 0 0 0 0 0 0 0 0 0
1.9378 0.0222 1.0920 C 0 0 0 0 0 0 0 0 0 0 0 0
0.9860 0.3848 0.1187 C 0 0 0 0 0 0 0 0 0 0 0 0
1.3756 0.3227 -1.1980 C 0 0 0 0 0 0 0 0 0 0 0 0
2.6712 -0.0878 -1.5212 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.2569 0.7742 0.5166 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.3171 1.1628 -0.2657 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.6814 2.4786 0.1206 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.0057 2.4904 0.5052 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.6579 3.4822 0.9054 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.5165 1.1350 0.3627 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.5215 0.3064 -0.1014 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.7904 -1.0229 -0.3081 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.0513 -1.5637 -0.0601 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.0603 -0.7324 0.4088 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.7804 0.6044 0.6139 C 0 0 0 0 0 0 0 0 0 0 0 0
5.7539 -1.2264 0.9097 H 0 0 0 0 0 0 0 0 0 0 0 0
6.8594 -1.5146 -0.5918 H 0 0 0 0 0 0 0 0 0 0 0 0
5.1428 -0.8745 -2.0619 H 0 0 0 0 0 0 0 0 0 0 0 0
3.9339 -0.6570 1.5227 H 0 0 0 0 0 0 0 0 0 0 0 0
1.6534 0.0638 2.1261 H 0 0 0 0 0 0 0 0 0 0 0 0
0.7019 0.5854 -2.0080 H 0 0 0 0 0 0 0 0 0 0 0 0
2.9479 -0.1264 -2.5653 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.0357 1.1237 -1.3384 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.0393 -1.7082 -0.6713 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.2739 -2.6098 -0.2195 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.0438 -1.1616 0.6007 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.5789 1.2512 0.9825 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