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
5.8050 0.7625 0.1222 C 0 0 0 0 0 0 0 0 0 0 0 0
4.9985 -0.2135 -0.1378 C 0 0 0 0 0 0 0 0 0 0 0 0
3.5838 -0.1508 0.1417 C 0 0 0 0 0 0 0 0 0 0 0 0
2.7450 -1.2285 -0.1546 C 0 0 0 0 0 0 0 0 0 0 0 0
1.3785 -1.2066 0.0993 C 0 0 0 0 0 0 0 0 0 0 0 0
0.8454 -0.0791 0.6620 C 0 0 0 0 0 0 0 0 0 0 0 0
1.6687 0.9981 0.9609 C 0 0 0 0 0 0 0 0 0 0 0 0
3.0263 0.9616 0.7026 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.4617 0.0526 0.9507 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.4648 -0.8926 0.7388 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.1835 -1.1807 1.9318 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.4860 -0.7869 1.8551 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.4081 -0.8896 2.7339 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.6721 -0.1970 0.5391 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.4846 -0.2562 -0.1241 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.3803 0.2410 -1.4115 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.4759 0.8051 -2.0455 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.6759 0.8609 -1.3656 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.7995 0.3720 -0.0854 C 0 0 0 0 0 0 0 0 0 0 0 0
5.5229 1.6971 0.5600 H 0 0 0 0 0 0 0 0 0 0 0 0
6.8749 0.6319 -0.1237 H 0 0 0 0 0 0 0 0 0 0 0 0
5.3945 -1.1350 -0.5906 H 0 0 0 0 0 0 0 0 0 0 0 0
3.1733 -2.1174 -0.5997 H 0 0 0 0 0 0 0 0 0 0 0 0
0.7654 -2.0771 -0.1516 H 0 0 0 0 0 0 0 0 0 0 0 0
1.2537 1.8857 1.4030 H 0 0 0 0 0 0 0 0 0 0 0 0
3.6240 1.8538 0.9652 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.0888 -1.8363 0.2804 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.4443 0.2055 -1.9616 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.3915 1.2002 -3.0695 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.5160 1.3094 -1.8909 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.7272 0.4098 0.4533 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