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Home > Fluorides > 121661-23-2
121661-23-2 | 6-Heptenoic acid, 7-[4-(2-fluorophenyl)-2-(1-methylethyl)-3-quinolinyl]-3,5-dihydroxy-, sodium salt (1:1)
CAS No: 121661-23-2 Catalog No: AG0015IE MDL No:
Product Description
Catalog Number:
AG0015IE
Chemical Name:
6-Heptenoic acid, 7-[4-(2-fluorophenyl)-2-(1-methylethyl)-3-quinolinyl]-3,5-dihydroxy-, sodium salt (1:1)
CAS Number:
121661-23-2
Molecular Formula:
C25H25FNNaO4
Molecular Weight:
445.4585
IUPAC Name:
sodium;7-[4-(2-fluorophenyl)-2-propan-2-ylquinolin-3-yl]-3,5-dihydroxyhept-6-enoate
InChI:
InChI=1S/C25H26FNO4.Na/c1-15(2)25-20(12-11-16(28)13-17(29)14-23(30)31)24(18-7-3-5-9-21(18)26)19-8-4-6-10-22(19)27-25;/h3-12,15-17,28-29H,13-14H2,1-2H3,(H,30,31);/q;+1/p-1
InChI Key:
KHMKOBLCCYYDDH-UHFFFAOYSA-M
SMILES:
OC(CC(CC(=O)[O-])O)C=Cc1c(nc2c(c1c1ccccc1F)cccc2)C(C)C.[Na+]
Properties
Complexity:
619
Compound Is Canonicalized:
Yes
Covalently-Bonded Unit Count:
2
Defined Atom Stereocenter Count:
0
Defined Bond Stereocenter Count:
0
Exact Mass:
445.167g/mol
Formal Charge:
0
Heavy Atom Count:
32
Hydrogen Bond Acceptor Count:
6
Hydrogen Bond Donor Count:
2
Isotope Atom Count:
0
Molecular Weight:
445.466g/mol
Monoisotopic Mass:
445.167g/mol
Rotatable Bond Count:
8
Topological Polar Surface Area:
93.5A^2
Undefined Atom Stereocenter Count:
2
Undefined Bond Stereocenter Count:
1
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