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

C26H30FNO3 — CID 10047929

IUPAC1-[2-cyclobutyl-4-(5-fluoro-2-methoxyphenyl)-2-hydroxy-4-methylpentyl]quinolin-4-one
SMILESCOc1ccc(F)cc1C(C)(C)CC(O)(Cn1ccc(=O)c2ccccc21)C1CCC1
InChIInChI=1S/C26H30FNO3/c1-25(2,21-15-19(27)11-12-24(21)31-3)16-26(30,18-7-6-8-18)17-28-14-13-23(29)20-9-4-5-10-22(20)28/h4-5,9-15,18,30H,6-8,16-17H2,1-3H3
InChIKeyJQBCHUPQIQNVAE-UHFFFAOYSA-N
MW423.53 g/mol
LogP5.05
Rot. Bonds7

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

1-[2-cyclobutyl-4-(5-fluoro-2-methoxyphenyl)-2-hydroxy-4-methylpentyl]quinolin-4-one (PubChem CID 10047929) has the molecular formula C26H30FNO3 and a molecular weight of 423.53 g/mol. Its IUPAC name is 1-[2-cyclobutyl-4-(5-fluoro-2-methoxyphenyl)-2-hydroxy-4-methylpentyl]quinolin-4-one.

Molecular Properties

Compound Name1-[2-cyclobutyl-4-(5-fluoro-2-methoxyphenyl)-2-hydroxy-4-methylpentyl]quinolin-4-one
PubChem CID10047929
Molecular FormulaC26H30FNO3
Molecular Weight423.53 g/mol
Exact Mass423.22
IUPAC Name1-[2-cyclobutyl-4-(5-fluoro-2-methoxyphenyl)-2-hydroxy-4-methylpentyl]quinolin-4-one
SMILESCOc1ccc(F)cc1C(C)(C)CC(O)(Cn1ccc(=O)c2ccccc21)C1CCC1
InChIInChI=1S/C26H30FNO3/c1-25(2,21-15-19(27)11-12-24(21)31-3)16-26(30,18-7-6-8-18)17-28-14-13-23(29)20-9-4-5-10-22(20)28/h4-5,9-15,18,30H,6-8,16-17H2,1-3H3
InChIKeyJQBCHUPQIQNVAE-UHFFFAOYSA-N
XLogP5.05
TPSA51.46 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500423.53
LogP ≤ 55.05
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 1-[2-cyclobutyl-4-(5-fluoro-2-methoxyphenyl)-2-hydroxy-4-methylpentyl]quinolin-4-one?
The IUPAC name of 1-[2-cyclobutyl-4-(5-fluoro-2-methoxyphenyl)-2-hydroxy-4-methylpentyl]quinolin-4-one (CID 10047929) is 1-[2-cyclobutyl-4-(5-fluoro-2-methoxyphenyl)-2-hydroxy-4-methylpentyl]quinolin-4-one.
What is the SMILES notation for 1-[2-cyclobutyl-4-(5-fluoro-2-methoxyphenyl)-2-hydroxy-4-methylpentyl]quinolin-4-one?
The canonical SMILES for 1-[2-cyclobutyl-4-(5-fluoro-2-methoxyphenyl)-2-hydroxy-4-methylpentyl]quinolin-4-one is COc1ccc(F)cc1C(C)(C)CC(O)(Cn1ccc(=O)c2ccccc21)C1CCC1.
What is the InChIKey of 1-[2-cyclobutyl-4-(5-fluoro-2-methoxyphenyl)-2-hydroxy-4-methylpentyl]quinolin-4-one?
The InChIKey is JQBCHUPQIQNVAE-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H30FNO3/c1-25(2,21-15-19(27)11-12-24(21)31-3)16-26(30,18-7-6-8-18)17-28-14-13-23(29)20-9-4-5-10-22(20)28/h4-5,9-15,18,30H,6-8,16-17H2,1-3H3.
What are the key properties of 1-[2-cyclobutyl-4-(5-fluoro-2-methoxyphenyl)-2-hydroxy-4-methylpentyl]quinolin-4-one?
1-[2-cyclobutyl-4-(5-fluoro-2-methoxyphenyl)-2-hydroxy-4-methylpentyl]quinolin-4-one has a molecular weight of 423.53 g/mol, XLogP of 5.05, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-cyclobutyl-4-(5-fluoro-2-methoxyphenyl)-2-hydroxy-4-methylpentyl]quinolin-4-one is sourced from PubChem (CID 10047929), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).