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
5.9558 0.7804 -0.5713 C 0 0 0 0 0 0 0 0 0 0 0 0
5.0708 -0.1623 -0.3423 C 0 0 0 0 0 0 0 0 0 0 0 0
3.6535 0.0884 -0.0950 C 0 0 0 0 0 0 0 0 0 0 0 0
3.0795 1.3352 -0.0725 C 0 0 0 0 0 0 0 0 0 0 0 0
1.7445 1.4997 0.1652 C 0 0 0 0 0 0 0 0 0 0 0 0
0.8957 0.4002 0.3981 C 0 0 0 0 0 0 0 0 0 0 0 0
1.5069 -0.8291 0.3674 C 0 0 0 0 0 0 0 0 0 0 0 0
2.8517 -1.0100 0.1290 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.4365 0.6449 0.6299 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.3767 -0.3416 0.8720 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.9624 -0.2361 2.1488 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.3235 -0.1475 2.0422 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.1569 -0.0418 2.9855 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.6740 -0.1951 0.6307 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.5103 -0.3110 -0.0650 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.6053 -0.3754 -1.4592 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.8188 -0.3247 -2.1120 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.9724 -0.2064 -1.3539 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.9267 -0.1396 0.0195 C 0 0 0 0 0 0 0 0 0 0 0 0
5.6466 1.8121 -0.5836 H 0 0 0 0 0 0 0 0 0 0 0 0
6.9873 0.4808 -0.7433 H 0 0 0 0 0 0 0 0 0 0 0 0
5.4397 -1.1958 -0.3410 H 0 0 0 0 0 0 0 0 0 0 0 0
3.7350 2.1951 -0.2531 H 0 0 0 0 0 0 0 0 0 0 0 0
1.2972 2.4852 0.1818 H 0 0 0 0 0 0 0 0 0 0 0 0
0.9015 -1.7298 0.5414 H 0 0 0 0 0 0 0 0 0 0 0 0
3.2784 -2.0274 0.1184 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.9449 -1.3955 0.8630 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.6735 -0.4672 -1.9977 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.8946 -0.3744 -3.1918 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.9312 -0.1653 -1.8480 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.8365 -0.0460 0.6239 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