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
5.3568 -0.3472 -2.4459 C 0 0 0 0 0 0 0 0 0 0 0 0
4.3518 0.4532 -2.6766 C 0 0 0 0 0 0 0 0 0 0 0 0
3.0169 0.2730 -2.0874 C 0 0 0 0 0 0 0 0 0 0 0 0
2.6882 -0.7467 -1.2356 C 0 0 0 0 0 0 0 0 0 0 0 0
1.3950 -0.8657 -0.7052 C 0 0 0 0 0 0 0 0 0 0 0 0
0.3903 0.0254 -1.0058 C 0 0 0 0 0 0 0 0 0 0 0 0
0.7307 1.0538 -1.8678 C 0 0 0 0 0 0 0 0 0 0 0 0
1.9983 1.1744 -2.3906 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.8956 -0.0391 -0.5174 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.4371 -0.9835 0.3533 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.5368 -1.5651 -0.3027 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.7210 -1.2608 0.3300 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.9105 -1.6125 0.0192 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.3806 -0.4265 1.4752 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.0228 -0.2595 1.4924 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.4825 0.5057 2.5055 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.2544 1.0959 3.4824 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.6149 0.9069 3.4340 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.2025 0.1564 2.4497 C 0 0 0 0 0 0 0 0 0 0 0 0
6.3067 -0.1586 -2.9088 H 0 0 0 0 0 0 0 0 0 0 0 0
5.2304 -1.1896 -1.7957 H 0 0 0 0 0 0 0 0 0 0 0 0
4.5253 1.3115 -3.3547 H 0 0 0 0 0 0 0 0 0 0 0 0
3.4508 -1.4777 -0.9678 H 0 0 0 0 0 0 0 0 0 0 0 0
1.1810 -1.6807 -0.0412 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.0393 1.7850 -2.1331 H 0 0 0 0 0 0 0 0 0 0 0 0
2.2663 1.9922 -3.0754 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.7101 -1.7632 0.6691 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.3968 0.6128 2.4812 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.7518 1.6814 4.2430 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.2421 1.3552 4.1827 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.2896 -0.0062 2.3942 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