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
5.6696 -1.1702 0.4195 C 0 0 0 0 0 0 0 0 0 0 0 0
4.9582 -0.6835 -0.5633 C 0 0 0 0 0 0 0 0 0 0 0 0
3.5679 -0.2656 -0.4332 C 0 0 0 0 0 0 0 0 0 0 0 0
2.8679 -0.3417 0.7350 C 0 0 0 0 0 0 0 0 0 0 0 0
1.5227 0.0699 0.8324 C 0 0 0 0 0 0 0 0 0 0 0 0
0.8858 0.5628 -0.2689 C 0 0 0 0 0 0 0 0 0 0 0 0
1.6159 0.6345 -1.4576 C 0 0 0 0 0 0 0 0 0 0 0 0
2.9281 0.2356 -1.5628 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.4033 0.9811 -0.2673 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.2429 0.9635 0.8496 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.7397 2.2824 1.0857 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.0911 2.3161 0.8957 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.8612 3.3297 1.0203 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.5302 0.9909 0.5212 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.4549 0.1626 0.4847 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.5915 -1.1481 0.1578 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.8241 -1.6724 -0.1454 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.9298 -0.8552 -0.1159 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.7877 0.4630 0.2135 C 0 0 0 0 0 0 0 0 0 0 0 0
5.2427 -1.2840 1.3902 H 0 0 0 0 0 0 0 0 0 0 0 0
6.6872 -1.4591 0.2587 H 0 0 0 0 0 0 0 0 0 0 0 0
5.4760 -0.6015 -1.5253 H 0 0 0 0 0 0 0 0 0 0 0 0
3.3582 -0.7292 1.6135 H 0 0 0 0 0 0 0 0 0 0 0 0
1.0732 -0.0367 1.8046 H 0 0 0 0 0 0 0 0 0 0 0 0
1.1231 1.0216 -2.3315 H 0 0 0 0 0 0 0 0 0 0 0 0
3.4866 0.2946 -2.4881 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.7781 0.5723 1.7742 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.7209 -1.7776 0.1379 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.9556 -2.7263 -0.4113 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.9216 -1.2664 -0.3574 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.6302 1.1367 0.2479 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