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116199-87-2 | 1H-Benzimidazole-1-butanoic acid, 2,3-dihydro-3-(1-methylethenyl)-2-oxo-, ethyl ester
CAS No: 116199-87-2 Catalog No: AG000BVN MDL No:
Product Description
Catalog Number:
AG000BVN
Chemical Name:
1H-Benzimidazole-1-butanoic acid, 2,3-dihydro-3-(1-methylethenyl)-2-oxo-, ethyl ester
CAS Number:
116199-87-2
Molecular Formula:
C16H20N2O3
Molecular Weight:
288.3416
IUPAC Name:
ethyl 4-(2-oxo-3-prop-1-en-2-ylbenzimidazol-1-yl)butanoate
InChI:
InChI=1S/C16H20N2O3/c1-4-21-15(19)10-7-11-17-13-8-5-6-9-14(13)18(12(2)3)16(17)20/h5-6,8-9H,2,4,7,10-11H2,1,3H3
InChI Key:
OJACLUBSYIHTEB-UHFFFAOYSA-N
SMILES:
CCOC(=O)CCCn1c(=O)n(c2c1cccc2)C(=C)C
Properties
Complexity:
422
Compound Is Canonicalized:
Yes
Covalently-Bonded Unit Count:
1
Defined Atom Stereocenter Count:
0
Defined Bond Stereocenter Count:
0
Exact Mass:
288.147g/mol
Formal Charge:
0
Heavy Atom Count:
21
Hydrogen Bond Acceptor Count:
3
Hydrogen Bond Donor Count:
0
Isotope Atom Count:
0
Molecular Weight:
288.347g/mol
Monoisotopic Mass:
288.147g/mol
Rotatable Bond Count:
7
Topological Polar Surface Area:
49.8A^2
Undefined Atom Stereocenter Count:
0
Undefined Bond Stereocenter Count:
0
XLogP3:
2.3
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