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
5.9308 -0.1371 0.5658 C 0 0 0 0 0 0 0 0 0 0 0 0
5.0448 0.4967 -0.1470 C 0 0 0 0 0 0 0 0 0 0 0 0
3.6381 0.1325 -0.1376 C 0 0 0 0 0 0 0 0 0 0 0 0
3.1454 -0.9002 0.6196 C 0 0 0 0 0 0 0 0 0 0 0 0
1.8016 -1.2039 0.5915 C 0 0 0 0 0 0 0 0 0 0 0 0
0.8765 -0.4952 -0.1922 C 0 0 0 0 0 0 0 0 0 0 0 0
1.4081 0.5259 -0.9317 C 0 0 0 0 0 0 0 0 0 0 0 0
2.7433 0.8603 -0.9311 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.4437 -0.8240 -0.1944 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.4339 -0.1990 -0.9222 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.1151 -1.0471 -1.8013 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.4619 -1.0346 -1.5847 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.3858 -1.6649 -2.1752 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.6950 -0.1097 -0.4796 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.4957 0.3948 -0.0759 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.4903 1.3036 0.9748 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.6704 1.6757 1.5824 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.8883 1.1694 1.1795 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.8965 0.2707 0.1410 C 0 0 0 0 0 0 0 0 0 0 0 0
5.6807 -0.9635 1.2016 H 0 0 0 0 0 0 0 0 0 0 0 0
6.9851 0.1914 0.5126 H 0 0 0 0 0 0 0 0 0 0 0 0
5.3778 1.3385 -0.7782 H 0 0 0 0 0 0 0 0 0 0 0 0
3.8093 -1.5052 1.2624 H 0 0 0 0 0 0 0 0 0 0 0 0
1.4653 -2.0270 1.2069 H 0 0 0 0 0 0 0 0 0 0 0 0
0.7929 1.1603 -1.5888 H 0 0 0 0 0 0 0 0 0 0 0 0
3.1511 1.6688 -1.5193 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.0552 0.6570 -1.5564 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.5172 1.6986 1.2857 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.6621 2.3929 2.4111 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.7887 1.4868 1.6819 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.8511 -0.1487 -0.2011 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