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

C23H24F3NO3 — CID 11690269

IUPAC1-[2-hydroxy-4-(2-hydroxy-5-methylphenyl)-4-methyl-2-(trifluoromethyl)pentyl]quinolin-4-one
SMILESCc1ccc(O)c(C(C)(C)CC(O)(Cn2ccc(=O)c3ccccc32)C(F)(F)F)c1
InChIInChI=1S/C23H24F3NO3/c1-15-8-9-20(29)17(12-15)21(2,3)13-22(30,23(24,25)26)14-27-11-10-19(28)16-6-4-5-7-18(16)27/h4-12,29-30H,13-14H2,1-3H3
InChIKeyVGCGSAUUQCQDAY-UHFFFAOYSA-N
MW419.44 g/mol
LogP4.68
Rot. Bonds5

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

1-[2-hydroxy-4-(2-hydroxy-5-methylphenyl)-4-methyl-2-(trifluoromethyl)pentyl]quinolin-4-one (PubChem CID 11690269) has the molecular formula C23H24F3NO3 and a molecular weight of 419.44 g/mol. Its IUPAC name is 1-[2-hydroxy-4-(2-hydroxy-5-methylphenyl)-4-methyl-2-(trifluoromethyl)pentyl]quinolin-4-one.

Molecular Properties

Compound Name1-[2-hydroxy-4-(2-hydroxy-5-methylphenyl)-4-methyl-2-(trifluoromethyl)pentyl]quinolin-4-one
PubChem CID11690269
Molecular FormulaC23H24F3NO3
Molecular Weight419.44 g/mol
Exact Mass419.17
IUPAC Name1-[2-hydroxy-4-(2-hydroxy-5-methylphenyl)-4-methyl-2-(trifluoromethyl)pentyl]quinolin-4-one
SMILESCc1ccc(O)c(C(C)(C)CC(O)(Cn2ccc(=O)c3ccccc32)C(F)(F)F)c1
InChIInChI=1S/C23H24F3NO3/c1-15-8-9-20(29)17(12-15)21(2,3)13-22(30,23(24,25)26)14-27-11-10-19(28)16-6-4-5-7-18(16)27/h4-12,29-30H,13-14H2,1-3H3
InChIKeyVGCGSAUUQCQDAY-UHFFFAOYSA-N
XLogP4.68
TPSA62.46 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500419.44
LogP ≤ 54.68
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 1-[2-hydroxy-4-(2-hydroxy-5-methylphenyl)-4-methyl-2-(trifluoromethyl)pentyl]quinolin-4-one?
The IUPAC name of 1-[2-hydroxy-4-(2-hydroxy-5-methylphenyl)-4-methyl-2-(trifluoromethyl)pentyl]quinolin-4-one (CID 11690269) is 1-[2-hydroxy-4-(2-hydroxy-5-methylphenyl)-4-methyl-2-(trifluoromethyl)pentyl]quinolin-4-one.
What is the SMILES notation for 1-[2-hydroxy-4-(2-hydroxy-5-methylphenyl)-4-methyl-2-(trifluoromethyl)pentyl]quinolin-4-one?
The canonical SMILES for 1-[2-hydroxy-4-(2-hydroxy-5-methylphenyl)-4-methyl-2-(trifluoromethyl)pentyl]quinolin-4-one is Cc1ccc(O)c(C(C)(C)CC(O)(Cn2ccc(=O)c3ccccc32)C(F)(F)F)c1.
What is the InChIKey of 1-[2-hydroxy-4-(2-hydroxy-5-methylphenyl)-4-methyl-2-(trifluoromethyl)pentyl]quinolin-4-one?
The InChIKey is VGCGSAUUQCQDAY-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H24F3NO3/c1-15-8-9-20(29)17(12-15)21(2,3)13-22(30,23(24,25)26)14-27-11-10-19(28)16-6-4-5-7-18(16)27/h4-12,29-30H,13-14H2,1-3H3.
What are the key properties of 1-[2-hydroxy-4-(2-hydroxy-5-methylphenyl)-4-methyl-2-(trifluoromethyl)pentyl]quinolin-4-one?
1-[2-hydroxy-4-(2-hydroxy-5-methylphenyl)-4-methyl-2-(trifluoromethyl)pentyl]quinolin-4-one has a molecular weight of 419.44 g/mol, XLogP of 4.68, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-hydroxy-4-(2-hydroxy-5-methylphenyl)-4-methyl-2-(trifluoromethyl)pentyl]quinolin-4-one is sourced from PubChem (CID 11690269), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).