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866932-84-5 | Benzoic acid, 5-[[4-[(4-butylphenyl)ethynyl]benzoyl]hexylamino]-2-fluoro-
CAS No: 866932-84-5 Catalog No: AG004KJR MDL No:
Product Description
Catalog Number:
AG004KJR
Chemical Name:
Benzoic acid, 5-[[4-[(4-butylphenyl)ethynyl]benzoyl]hexylamino]-2-fluoro-
CAS Number:
866932-84-5
Molecular Formula:
C32H34FNO3
Molecular Weight:
499.6157
IUPAC Name:
5-[[7-[4-[2-(4-butylphenyl)ethynyl]phenyl]-7-oxoheptyl]amino]-2-fluorobenzoic acid
InChI:
InChI=1S/C32H34FNO3/c1-2-3-8-24-10-12-25(13-11-24)14-15-26-16-18-27(19-17-26)31(35)9-6-4-5-7-22-34-28-20-21-30(33)29(23-28)32(36)37/h10-13,16-21,23,34H,2-9,22H2,1H3,(H,36,37)
InChI Key:
UKFXNDCPTCCBIM-UHFFFAOYSA-N
SMILES:
CCCCc1ccc(cc1)C#Cc1ccc(cc1)C(=O)CCCCCCNc1ccc(c(c1)C(=O)O)F
Properties
Complexity:
755
Compound Is Canonicalized:
Yes
Covalently-Bonded Unit Count:
1
Defined Atom Stereocenter Count:
0
Defined Bond Stereocenter Count:
0
Exact Mass:
499.252g/mol
Formal Charge:
0
Heavy Atom Count:
37
Hydrogen Bond Acceptor Count:
5
Hydrogen Bond Donor Count:
2
Isotope Atom Count:
0
Molecular Weight:
499.626g/mol
Monoisotopic Mass:
499.252g/mol
Rotatable Bond Count:
15
Topological Polar Surface Area:
66.4A^2
Undefined Atom Stereocenter Count:
0
Undefined Bond Stereocenter Count:
0
XLogP3:
8.4
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