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

C23H25F2NO3 — CID 10092444

IUPAC1-[4-(5-fluoro-2-methoxyphenyl)-2-(fluoromethyl)-2-hydroxy-4-methylpentyl]quinolin-4-one
SMILESCOc1ccc(F)cc1C(C)(C)CC(O)(CF)Cn1ccc(=O)c2ccccc21
InChIInChI=1S/C23H25F2NO3/c1-22(2,18-12-16(25)8-9-21(18)29-3)13-23(28,14-24)15-26-11-10-20(27)17-6-4-5-7-19(17)26/h4-12,28H,13-15H2,1-3H3
InChIKeyWHASCUJPCLZNNI-UHFFFAOYSA-N
MW401.45 g/mol
LogP4.22
Rot. Bonds7

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

1-[4-(5-fluoro-2-methoxyphenyl)-2-(fluoromethyl)-2-hydroxy-4-methylpentyl]quinolin-4-one (PubChem CID 10092444) has the molecular formula C23H25F2NO3 and a molecular weight of 401.45 g/mol. Its IUPAC name is 1-[4-(5-fluoro-2-methoxyphenyl)-2-(fluoromethyl)-2-hydroxy-4-methylpentyl]quinolin-4-one.

Molecular Properties

Compound Name1-[4-(5-fluoro-2-methoxyphenyl)-2-(fluoromethyl)-2-hydroxy-4-methylpentyl]quinolin-4-one
PubChem CID10092444
Molecular FormulaC23H25F2NO3
Molecular Weight401.45 g/mol
Exact Mass401.18
IUPAC Name1-[4-(5-fluoro-2-methoxyphenyl)-2-(fluoromethyl)-2-hydroxy-4-methylpentyl]quinolin-4-one
SMILESCOc1ccc(F)cc1C(C)(C)CC(O)(CF)Cn1ccc(=O)c2ccccc21
InChIInChI=1S/C23H25F2NO3/c1-22(2,18-12-16(25)8-9-21(18)29-3)13-23(28,14-24)15-26-11-10-20(27)17-6-4-5-7-19(17)26/h4-12,28H,13-15H2,1-3H3
InChIKeyWHASCUJPCLZNNI-UHFFFAOYSA-N
XLogP4.22
TPSA51.46 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500401.45
LogP ≤ 54.22
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 1-[4-(5-fluoro-2-methoxyphenyl)-2-(fluoromethyl)-2-hydroxy-4-methylpentyl]quinolin-4-one?
The IUPAC name of 1-[4-(5-fluoro-2-methoxyphenyl)-2-(fluoromethyl)-2-hydroxy-4-methylpentyl]quinolin-4-one (CID 10092444) is 1-[4-(5-fluoro-2-methoxyphenyl)-2-(fluoromethyl)-2-hydroxy-4-methylpentyl]quinolin-4-one.
What is the SMILES notation for 1-[4-(5-fluoro-2-methoxyphenyl)-2-(fluoromethyl)-2-hydroxy-4-methylpentyl]quinolin-4-one?
The canonical SMILES for 1-[4-(5-fluoro-2-methoxyphenyl)-2-(fluoromethyl)-2-hydroxy-4-methylpentyl]quinolin-4-one is COc1ccc(F)cc1C(C)(C)CC(O)(CF)Cn1ccc(=O)c2ccccc21.
What is the InChIKey of 1-[4-(5-fluoro-2-methoxyphenyl)-2-(fluoromethyl)-2-hydroxy-4-methylpentyl]quinolin-4-one?
The InChIKey is WHASCUJPCLZNNI-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H25F2NO3/c1-22(2,18-12-16(25)8-9-21(18)29-3)13-23(28,14-24)15-26-11-10-20(27)17-6-4-5-7-19(17)26/h4-12,28H,13-15H2,1-3H3.
What are the key properties of 1-[4-(5-fluoro-2-methoxyphenyl)-2-(fluoromethyl)-2-hydroxy-4-methylpentyl]quinolin-4-one?
1-[4-(5-fluoro-2-methoxyphenyl)-2-(fluoromethyl)-2-hydroxy-4-methylpentyl]quinolin-4-one has a molecular weight of 401.45 g/mol, XLogP of 4.22, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-(5-fluoro-2-methoxyphenyl)-2-(fluoromethyl)-2-hydroxy-4-methylpentyl]quinolin-4-one is sourced from PubChem (CID 10092444), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).