2-butyl-4-[(1-hexyl-4-hydroxy-2-oxoquinoline-3-carbonyl)amino]benzoic acid

C27H32N2O5 — CID 131984445

IUPAC2-butyl-4-[(1-hexyl-4-hydroxy-2-oxoquinoline-3-carbonyl)amino]benzoic acid
SMILESCCCCCCn1c(=O)c(C(=O)Nc2ccc(C(=O)O)c(CCCC)c2)c(O)c2ccccc21
InChIInChI=1S/C27H32N2O5/c1-3-5-7-10-16-29-22-13-9-8-12-21(22)24(30)23(26(29)32)25(31)28-19-14-15-20(27(33)34)18(17-19)11-6-4-2/h8-9,12-15,17,30H,3-7,10-11,16H2,1-2H3,(H,28,31)(H,33,34)
InChIKeyHUELSLDOVWKERV-UHFFFAOYSA-N
MW464.56 g/mol
LogP5.58
Rot. Bonds11

About 2-butyl-4-[(1-hexyl-4-hydroxy-2-oxoquinoline-3-carbonyl)amino]benzoic acid

2-butyl-4-[(1-hexyl-4-hydroxy-2-oxoquinoline-3-carbonyl)amino]benzoic acid (PubChem CID 131984445) has the molecular formula C27H32N2O5 and a molecular weight of 464.56 g/mol. Its IUPAC name is 2-butyl-4-[(1-hexyl-4-hydroxy-2-oxoquinoline-3-carbonyl)amino]benzoic acid.

Molecular Properties

Compound Name2-butyl-4-[(1-hexyl-4-hydroxy-2-oxoquinoline-3-carbonyl)amino]benzoic acid
PubChem CID131984445
Molecular FormulaC27H32N2O5
Molecular Weight464.56 g/mol
Exact Mass464.23
IUPAC Name2-butyl-4-[(1-hexyl-4-hydroxy-2-oxoquinoline-3-carbonyl)amino]benzoic acid
SMILESCCCCCCn1c(=O)c(C(=O)Nc2ccc(C(=O)O)c(CCCC)c2)c(O)c2ccccc21
InChIInChI=1S/C27H32N2O5/c1-3-5-7-10-16-29-22-13-9-8-12-21(22)24(30)23(26(29)32)25(31)28-19-14-15-20(27(33)34)18(17-19)11-6-4-2/h8-9,12-15,17,30H,3-7,10-11,16H2,1-2H3,(H,28,31)(H,33,34)
InChIKeyHUELSLDOVWKERV-UHFFFAOYSA-N
XLogP5.58
TPSA108.63 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds11
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500464.56
LogP ≤ 55.58
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

Analyze 2-butyl-4-[(1-hexyl-4-hydroxy-2-oxoquinoline-3-carbonyl)amino]benzoic acid with MolForge

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Related Compounds

2-benzyl-4-[(1-hexyl-4-hydroxy-2-oxoquinoline-3-carbonyl)amino]benzoic acid
CID 131984444
N-(4-fluorophenyl)-1-heptyl-4-hydroxy-2-oxoquinoline-3-carboxamide
CID 54680778
4-hydroxy-N-(3-methylphenyl)-2-oxo-1-pentylquinoline-3-carboxamide
CID 54678423
N-(3,5-dimethylphenyl)-4-hydroxy-2-oxo-1-pentylquinoline-3-carboxamide
CID 54698348
N-(4-ethoxyphenyl)-1-heptyl-4-hydroxy-2-oxoquinoline-3-carboxamide
CID 54681664
ethyl 4-[(4-hydroxy-2-oxo-1-pentylquinoline-3-carbonyl)amino]benzoate
CID 54676600
4-hydroxy-2-oxo-1-pentyl-N-pyridin-3-ylquinoline-3-carboxamide
CID 54682093
1-butyl-4-hydroxy-2-oxo-N-(4-propoxyphenyl)quinoline-3-carboxamide
CID 54686346
N-(2,5-dimethylphenyl)-1-hexyl-4-hydroxy-2-oxoquinoline-3-carboxamide
CID 54677434
propyl 4-[(1-butyl-4-hydroxy-2-oxoquinoline-3-carbonyl)amino]benzoate
CID 54683102
N-(2,3-dichlorophenyl)-4-hydroxy-1-octyl-2-oxoquinoline-3-carboxamide
CID 54686345
1-butyl-N-(2,3-dimethylphenyl)-4-hydroxy-2-oxoquinoline-3-carboxamide
CID 54678835

Frequently Asked Questions

What is the IUPAC name of 2-butyl-4-[(1-hexyl-4-hydroxy-2-oxoquinoline-3-carbonyl)amino]benzoic acid?
The IUPAC name of 2-butyl-4-[(1-hexyl-4-hydroxy-2-oxoquinoline-3-carbonyl)amino]benzoic acid (CID 131984445) is 2-butyl-4-[(1-hexyl-4-hydroxy-2-oxoquinoline-3-carbonyl)amino]benzoic acid.
What is the SMILES notation for 2-butyl-4-[(1-hexyl-4-hydroxy-2-oxoquinoline-3-carbonyl)amino]benzoic acid?
The canonical SMILES for 2-butyl-4-[(1-hexyl-4-hydroxy-2-oxoquinoline-3-carbonyl)amino]benzoic acid is CCCCCCn1c(=O)c(C(=O)Nc2ccc(C(=O)O)c(CCCC)c2)c(O)c2ccccc21.
What is the InChIKey of 2-butyl-4-[(1-hexyl-4-hydroxy-2-oxoquinoline-3-carbonyl)amino]benzoic acid?
The InChIKey is HUELSLDOVWKERV-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H32N2O5/c1-3-5-7-10-16-29-22-13-9-8-12-21(22)24(30)23(26(29)32)25(31)28-19-14-15-20(27(33)34)18(17-19)11-6-4-2/h8-9,12-15,17,30H,3-7,10-11,16H2,1-2H3,(H,28,31)(H,33,34).
What are the key properties of 2-butyl-4-[(1-hexyl-4-hydroxy-2-oxoquinoline-3-carbonyl)amino]benzoic acid?
2-butyl-4-[(1-hexyl-4-hydroxy-2-oxoquinoline-3-carbonyl)amino]benzoic acid has a molecular weight of 464.56 g/mol, XLogP of 5.58, 11 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-butyl-4-[(1-hexyl-4-hydroxy-2-oxoquinoline-3-carbonyl)amino]benzoic acid is sourced from PubChem (CID 131984445), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).