1-[4-(5-fluoro-2-methylphenyl)-2-hydroxy-4-methyl-2-(trifluoromethyl)pentyl]-6-methylquinolin-4-one

C24H25F4NO2 — CID 67997148

IUPAC1-[4-(5-fluoro-2-methylphenyl)-2-hydroxy-4-methyl-2-(trifluoromethyl)pentyl]-6-methylquinolin-4-one
SMILESCc1ccc2c(c1)c(=O)ccn2CC(O)(CC(C)(C)c1cc(F)ccc1C)C(F)(F)F
InChIInChI=1S/C24H25F4NO2/c1-15-5-8-20-18(11-15)21(30)9-10-29(20)14-23(31,24(26,27)28)13-22(3,4)19-12-17(25)7-6-16(19)2/h5-12,31H,13-14H2,1-4H3
InChIKeyAIUAXPZVYMYIFH-UHFFFAOYSA-N
MW435.46 g/mol
LogP5.42
Rot. Bonds5

About 1-[4-(5-fluoro-2-methylphenyl)-2-hydroxy-4-methyl-2-(trifluoromethyl)pentyl]-6-methylquinolin-4-one

1-[4-(5-fluoro-2-methylphenyl)-2-hydroxy-4-methyl-2-(trifluoromethyl)pentyl]-6-methylquinolin-4-one (PubChem CID 67997148) has the molecular formula C24H25F4NO2 and a molecular weight of 435.46 g/mol. Its IUPAC name is 1-[4-(5-fluoro-2-methylphenyl)-2-hydroxy-4-methyl-2-(trifluoromethyl)pentyl]-6-methylquinolin-4-one.

Molecular Properties

Compound Name1-[4-(5-fluoro-2-methylphenyl)-2-hydroxy-4-methyl-2-(trifluoromethyl)pentyl]-6-methylquinolin-4-one
PubChem CID67997148
Molecular FormulaC24H25F4NO2
Molecular Weight435.46 g/mol
Exact Mass435.18
IUPAC Name1-[4-(5-fluoro-2-methylphenyl)-2-hydroxy-4-methyl-2-(trifluoromethyl)pentyl]-6-methylquinolin-4-one
SMILESCc1ccc2c(c1)c(=O)ccn2CC(O)(CC(C)(C)c1cc(F)ccc1C)C(F)(F)F
InChIInChI=1S/C24H25F4NO2/c1-15-5-8-20-18(11-15)21(30)9-10-29(20)14-23(31,24(26,27)28)13-22(3,4)19-12-17(25)7-6-16(19)2/h5-12,31H,13-14H2,1-4H3
InChIKeyAIUAXPZVYMYIFH-UHFFFAOYSA-N
XLogP5.42
TPSA42.23 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500435.46
LogP ≤ 55.42
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 1-[4-(5-fluoro-2-methylphenyl)-2-hydroxy-4-methyl-2-(trifluoromethyl)pentyl]-6-methylquinolin-4-one?
The IUPAC name of 1-[4-(5-fluoro-2-methylphenyl)-2-hydroxy-4-methyl-2-(trifluoromethyl)pentyl]-6-methylquinolin-4-one (CID 67997148) is 1-[4-(5-fluoro-2-methylphenyl)-2-hydroxy-4-methyl-2-(trifluoromethyl)pentyl]-6-methylquinolin-4-one.
What is the SMILES notation for 1-[4-(5-fluoro-2-methylphenyl)-2-hydroxy-4-methyl-2-(trifluoromethyl)pentyl]-6-methylquinolin-4-one?
The canonical SMILES for 1-[4-(5-fluoro-2-methylphenyl)-2-hydroxy-4-methyl-2-(trifluoromethyl)pentyl]-6-methylquinolin-4-one is Cc1ccc2c(c1)c(=O)ccn2CC(O)(CC(C)(C)c1cc(F)ccc1C)C(F)(F)F.
What is the InChIKey of 1-[4-(5-fluoro-2-methylphenyl)-2-hydroxy-4-methyl-2-(trifluoromethyl)pentyl]-6-methylquinolin-4-one?
The InChIKey is AIUAXPZVYMYIFH-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H25F4NO2/c1-15-5-8-20-18(11-15)21(30)9-10-29(20)14-23(31,24(26,27)28)13-22(3,4)19-12-17(25)7-6-16(19)2/h5-12,31H,13-14H2,1-4H3.
What are the key properties of 1-[4-(5-fluoro-2-methylphenyl)-2-hydroxy-4-methyl-2-(trifluoromethyl)pentyl]-6-methylquinolin-4-one?
1-[4-(5-fluoro-2-methylphenyl)-2-hydroxy-4-methyl-2-(trifluoromethyl)pentyl]-6-methylquinolin-4-one has a molecular weight of 435.46 g/mol, XLogP of 5.42, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-(5-fluoro-2-methylphenyl)-2-hydroxy-4-methyl-2-(trifluoromethyl)pentyl]-6-methylquinolin-4-one is sourced from PubChem (CID 67997148), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).