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
5.5503 0.5161 1.6206 C 0 0 0 0 0 0 0 0 0 0 0 0
4.9415 -0.5306 1.1193 C 0 0 0 0 0 0 0 0 0 0 0 0
3.5880 -0.4733 0.6329 C 0 0 0 0 0 0 0 0 0 0 0 0
2.8738 0.6930 0.6757 C 0 0 0 0 0 0 0 0 0 0 0 0
1.5495 0.7447 0.1986 C 0 0 0 0 0 0 0 0 0 0 0 0
0.9557 -0.3762 -0.3169 C 0 0 0 0 0 0 0 0 0 0 0 0
1.6992 -1.5768 -0.3579 C 0 0 0 0 0 0 0 0 0 0 0 0
2.9817 -1.6033 0.1104 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.3268 -0.3632 -0.7887 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.2004 0.6978 -0.8327 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.7007 0.9543 -2.1395 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.0633 0.7813 -2.1948 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.8465 0.9185 -3.1785 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.5017 0.3899 -0.8627 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.4033 0.3362 -0.0412 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.6038 -0.0205 1.2828 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.8566 -0.3139 1.7723 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.9579 -0.2607 0.9512 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.7737 0.0961 -0.3822 C 0 0 0 0 0 0 0 0 0 0 0 0
6.5729 0.4145 1.9728 H 0 0 0 0 0 0 0 0 0 0 0 0
5.1027 1.4774 1.7080 H 0 0 0 0 0 0 0 0 0 0 0 0
5.4650 -1.5066 1.0562 H 0 0 0 0 0 0 0 0 0 0 0 0
3.2579 1.6309 1.0653 H 0 0 0 0 0 0 0 0 0 0 0 0
1.0297 1.7021 0.2584 H 0 0 0 0 0 0 0 0 0 0 0 0
1.1959 -2.4360 -0.7709 H 0 0 0 0 0 0 0 0 0 0 0 0
3.5620 -2.5388 0.0788 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.7634 1.6497 -0.4199 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.7741 -0.0806 1.9817 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.9600 -0.5846 2.8041 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.9650 -0.4801 1.2787 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.6289 0.1428 -1.0415 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