1-[2-(difluoromethyl)-4-(5-fluoro-2-methoxyphenyl)-2-hydroxy-4-methylpentyl]quinolin-4-one

C23H24F3NO3 — CID 10025074

IUPAC1-[2-(difluoromethyl)-4-(5-fluoro-2-methoxyphenyl)-2-hydroxy-4-methylpentyl]quinolin-4-one
SMILESCOc1ccc(F)cc1C(C)(C)CC(O)(Cn1ccc(=O)c2ccccc21)C(F)F
InChIInChI=1S/C23H24F3NO3/c1-22(2,17-12-15(24)8-9-20(17)30-3)13-23(29,21(25)26)14-27-11-10-19(28)16-6-4-5-7-18(16)27/h4-12,21,29H,13-14H2,1-3H3
InChIKeyQEGXCZGEWUZMCJ-UHFFFAOYSA-N
MW419.44 g/mol
LogP4.51
Rot. Bonds7

About 1-[2-(difluoromethyl)-4-(5-fluoro-2-methoxyphenyl)-2-hydroxy-4-methylpentyl]quinolin-4-one

1-[2-(difluoromethyl)-4-(5-fluoro-2-methoxyphenyl)-2-hydroxy-4-methylpentyl]quinolin-4-one (PubChem CID 10025074) has the molecular formula C23H24F3NO3 and a molecular weight of 419.44 g/mol. Its IUPAC name is 1-[2-(difluoromethyl)-4-(5-fluoro-2-methoxyphenyl)-2-hydroxy-4-methylpentyl]quinolin-4-one.

Molecular Properties

Compound Name1-[2-(difluoromethyl)-4-(5-fluoro-2-methoxyphenyl)-2-hydroxy-4-methylpentyl]quinolin-4-one
PubChem CID10025074
Molecular FormulaC23H24F3NO3
Molecular Weight419.44 g/mol
Exact Mass419.17
IUPAC Name1-[2-(difluoromethyl)-4-(5-fluoro-2-methoxyphenyl)-2-hydroxy-4-methylpentyl]quinolin-4-one
SMILESCOc1ccc(F)cc1C(C)(C)CC(O)(Cn1ccc(=O)c2ccccc21)C(F)F
InChIInChI=1S/C23H24F3NO3/c1-22(2,17-12-15(24)8-9-20(17)30-3)13-23(29,21(25)26)14-27-11-10-19(28)16-6-4-5-7-18(16)27/h4-12,21,29H,13-14H2,1-3H3
InChIKeyQEGXCZGEWUZMCJ-UHFFFAOYSA-N
XLogP4.51
TPSA51.46 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500419.44
LogP ≤ 54.51
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

CID 10026120
CID 10026120
CID 10252527
CID 10252527
CID 11690269
CID 11690269
CID 16099234
CID 16099234
CID 16099238
CID 16099238
CID 16099240
CID 16099240
CID 16099247
CID 16099247
CID 16099252
CID 16099252
CID 16099236
CID 16099236
CID 16099237
CID 16099237
CID 16099251
CID 16099251
CID 44560983
CID 44560983

Frequently Asked Questions

What is the IUPAC name of 1-[2-(difluoromethyl)-4-(5-fluoro-2-methoxyphenyl)-2-hydroxy-4-methylpentyl]quinolin-4-one?
The IUPAC name of 1-[2-(difluoromethyl)-4-(5-fluoro-2-methoxyphenyl)-2-hydroxy-4-methylpentyl]quinolin-4-one (CID 10025074) is 1-[2-(difluoromethyl)-4-(5-fluoro-2-methoxyphenyl)-2-hydroxy-4-methylpentyl]quinolin-4-one.
What is the SMILES notation for 1-[2-(difluoromethyl)-4-(5-fluoro-2-methoxyphenyl)-2-hydroxy-4-methylpentyl]quinolin-4-one?
The canonical SMILES for 1-[2-(difluoromethyl)-4-(5-fluoro-2-methoxyphenyl)-2-hydroxy-4-methylpentyl]quinolin-4-one is COc1ccc(F)cc1C(C)(C)CC(O)(Cn1ccc(=O)c2ccccc21)C(F)F.
What is the InChIKey of 1-[2-(difluoromethyl)-4-(5-fluoro-2-methoxyphenyl)-2-hydroxy-4-methylpentyl]quinolin-4-one?
The InChIKey is QEGXCZGEWUZMCJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H24F3NO3/c1-22(2,17-12-15(24)8-9-20(17)30-3)13-23(29,21(25)26)14-27-11-10-19(28)16-6-4-5-7-18(16)27/h4-12,21,29H,13-14H2,1-3H3.
What are the key properties of 1-[2-(difluoromethyl)-4-(5-fluoro-2-methoxyphenyl)-2-hydroxy-4-methylpentyl]quinolin-4-one?
1-[2-(difluoromethyl)-4-(5-fluoro-2-methoxyphenyl)-2-hydroxy-4-methylpentyl]quinolin-4-one has a molecular weight of 419.44 g/mol, XLogP of 4.51, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-(difluoromethyl)-4-(5-fluoro-2-methoxyphenyl)-2-hydroxy-4-methylpentyl]quinolin-4-one is sourced from PubChem (CID 10025074), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).