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866932-45-8 | Benzoic acid, 5-[butyl[[4-(phenylethynyl)phenyl]methyl]amino]-2-fluoro-
CAS No: 866932-45-8 Catalog No: AG004OAN MDL No:
Product Description
Catalog Number:
AG004OAN
Chemical Name:
Benzoic acid, 5-[butyl[[4-(phenylethynyl)phenyl]methyl]amino]-2-fluoro-
CAS Number:
866932-45-8
Molecular Formula:
C26H24FNO2
Molecular Weight:
401.4727
IUPAC Name:
5-[butyl-[[4-(2-phenylethynyl)phenyl]methyl]amino]-2-fluorobenzoic acid
InChI:
InChI=1S/C26H24FNO2/c1-2-3-17-28(23-15-16-25(27)24(18-23)26(29)30)19-22-13-11-21(12-14-22)10-9-20-7-5-4-6-8-20/h4-8,11-16,18H,2-3,17,19H2,1H3,(H,29,30)
InChI Key:
MTPSWPPYOYEMTR-UHFFFAOYSA-N
SMILES:
CCCCN(c1ccc(c(c1)C(=O)O)F)Cc1ccc(cc1)C#Cc1ccccc1
Properties
Complexity:
595
Compound Is Canonicalized:
Yes
Covalently-Bonded Unit Count:
1
Defined Atom Stereocenter Count:
0
Defined Bond Stereocenter Count:
0
Exact Mass:
401.179g/mol
Formal Charge:
0
Heavy Atom Count:
30
Hydrogen Bond Acceptor Count:
4
Hydrogen Bond Donor Count:
1
Isotope Atom Count:
0
Molecular Weight:
401.481g/mol
Monoisotopic Mass:
401.179g/mol
Rotatable Bond Count:
9
Topological Polar Surface Area:
40.5A^2
Undefined Atom Stereocenter Count:
0
Undefined Bond Stereocenter Count:
0
XLogP3:
6.4
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