1-[4-(5-fluoro-2-methoxyphenyl)-2-hydroxy-4-methyl-2-(trifluoromethyl)pentyl]quinolin-4-one

C23H23F4NO3 — CID 10252527

IUPAC1-[4-(5-fluoro-2-methoxyphenyl)-2-hydroxy-4-methyl-2-(trifluoromethyl)pentyl]quinolin-4-one
SMILESCOc1ccc(F)cc1C(C)(C)CC(O)(Cn1ccc(=O)c2ccccc21)C(F)(F)F
InChIInChI=1S/C23H23F4NO3/c1-21(2,17-12-15(24)8-9-20(17)31-3)13-22(30,23(25,26)27)14-28-11-10-19(29)16-6-4-5-7-18(16)28/h4-12,30H,13-14H2,1-3H3
InChIKeyPVYTWCNJUWKUOG-UHFFFAOYSA-N
MW437.43 g/mol
LogP4.81
Rot. Bonds6

About 1-[4-(5-fluoro-2-methoxyphenyl)-2-hydroxy-4-methyl-2-(trifluoromethyl)pentyl]quinolin-4-one

1-[4-(5-fluoro-2-methoxyphenyl)-2-hydroxy-4-methyl-2-(trifluoromethyl)pentyl]quinolin-4-one (PubChem CID 10252527) has the molecular formula C23H23F4NO3 and a molecular weight of 437.43 g/mol. Its IUPAC name is 1-[4-(5-fluoro-2-methoxyphenyl)-2-hydroxy-4-methyl-2-(trifluoromethyl)pentyl]quinolin-4-one.

Molecular Properties

Compound Name1-[4-(5-fluoro-2-methoxyphenyl)-2-hydroxy-4-methyl-2-(trifluoromethyl)pentyl]quinolin-4-one
PubChem CID10252527
Molecular FormulaC23H23F4NO3
Molecular Weight437.43 g/mol
Exact Mass437.16
IUPAC Name1-[4-(5-fluoro-2-methoxyphenyl)-2-hydroxy-4-methyl-2-(trifluoromethyl)pentyl]quinolin-4-one
SMILESCOc1ccc(F)cc1C(C)(C)CC(O)(Cn1ccc(=O)c2ccccc21)C(F)(F)F
InChIInChI=1S/C23H23F4NO3/c1-21(2,17-12-15(24)8-9-20(17)31-3)13-22(30,23(25,26)27)14-28-11-10-19(29)16-6-4-5-7-18(16)28/h4-12,30H,13-14H2,1-3H3
InChIKeyPVYTWCNJUWKUOG-UHFFFAOYSA-N
XLogP4.81
TPSA51.46 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500437.43
LogP ≤ 54.81
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-hydroxy-4-methyl-2-(trifluoromethyl)pentyl]quinolin-4-one?
The IUPAC name of 1-[4-(5-fluoro-2-methoxyphenyl)-2-hydroxy-4-methyl-2-(trifluoromethyl)pentyl]quinolin-4-one (CID 10252527) is 1-[4-(5-fluoro-2-methoxyphenyl)-2-hydroxy-4-methyl-2-(trifluoromethyl)pentyl]quinolin-4-one.
What is the SMILES notation for 1-[4-(5-fluoro-2-methoxyphenyl)-2-hydroxy-4-methyl-2-(trifluoromethyl)pentyl]quinolin-4-one?
The canonical SMILES for 1-[4-(5-fluoro-2-methoxyphenyl)-2-hydroxy-4-methyl-2-(trifluoromethyl)pentyl]quinolin-4-one is COc1ccc(F)cc1C(C)(C)CC(O)(Cn1ccc(=O)c2ccccc21)C(F)(F)F.
What is the InChIKey of 1-[4-(5-fluoro-2-methoxyphenyl)-2-hydroxy-4-methyl-2-(trifluoromethyl)pentyl]quinolin-4-one?
The InChIKey is PVYTWCNJUWKUOG-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H23F4NO3/c1-21(2,17-12-15(24)8-9-20(17)31-3)13-22(30,23(25,26)27)14-28-11-10-19(29)16-6-4-5-7-18(16)28/h4-12,30H,13-14H2,1-3H3.
What are the key properties of 1-[4-(5-fluoro-2-methoxyphenyl)-2-hydroxy-4-methyl-2-(trifluoromethyl)pentyl]quinolin-4-one?
1-[4-(5-fluoro-2-methoxyphenyl)-2-hydroxy-4-methyl-2-(trifluoromethyl)pentyl]quinolin-4-one has a molecular weight of 437.43 g/mol, XLogP of 4.81, 6 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-hydroxy-4-methyl-2-(trifluoromethyl)pentyl]quinolin-4-one is sourced from PubChem (CID 10252527), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).