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
5.6838 -1.0556 -1.1723 C 0 0 0 0 0 0 0 0 0 0 0 0
4.9578 -0.8550 -0.1221 C 0 0 0 0 0 0 0 0 0 0 0 0
3.5850 -0.4108 -0.1705 C 0 0 0 0 0 0 0 0 0 0 0 0
2.9726 -0.1749 -1.3765 C 0 0 0 0 0 0 0 0 0 0 0 0
1.6562 0.2494 -1.3704 C 0 0 0 0 0 0 0 0 0 0 0 0
0.9365 0.4442 -0.2013 C 0 0 0 0 0 0 0 0 0 0 0 0
1.5604 0.2050 0.9945 C 0 0 0 0 0 0 0 0 0 0 0 0
2.8622 -0.2152 1.0061 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.3705 0.8702 -0.3417 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.2872 1.1333 0.6777 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.7289 2.4488 0.5201 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.0643 2.4676 0.2235 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.8154 3.4784 0.0111 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.5329 1.0932 0.1823 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.4715 0.2784 0.4545 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.6158 -1.1152 0.4861 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.8634 -1.6370 0.2337 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.9578 -0.8455 -0.0448 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.7762 0.5209 -0.0669 C 0 0 0 0 0 0 0 0 0 0 0 0
5.2832 -0.8949 -2.1591 H 0 0 0 0 0 0 0 0 0 0 0 0
6.7172 -1.3933 -1.0308 H 0 0 0 0 0 0 0 0 0 0 0 0
5.3974 -1.0283 0.8671 H 0 0 0 0 0 0 0 0 0 0 0 0
3.4737 -0.3054 -2.3540 H 0 0 0 0 0 0 0 0 0 0 0 0
1.1679 0.4373 -2.3256 H 0 0 0 0 0 0 0 0 0 0 0 0
1.0183 0.3504 1.9190 H 0 0 0 0 0 0 0 0 0 0 0 0
3.3593 -0.4053 1.9445 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.8529 0.9611 1.6980 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.7666 -1.7565 0.7034 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.9868 -2.7327 0.2563 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.9300 -1.2973 -0.2395 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.6111 1.1849 -0.2821 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