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

C30H30N2O5 — CID 131984444

IUPAC2-benzyl-4-[(1-hexyl-4-hydroxy-2-oxoquinoline-3-carbonyl)amino]benzoic acid
SMILESCCCCCCn1c(=O)c(C(=O)Nc2ccc(C(=O)O)c(Cc3ccccc3)c2)c(O)c2ccccc21
InChIInChI=1S/C30H30N2O5/c1-2-3-4-10-17-32-25-14-9-8-13-24(25)27(33)26(29(32)35)28(34)31-22-15-16-23(30(36)37)21(19-22)18-20-11-6-5-7-12-20/h5-9,11-16,19,33H,2-4,10,17-18H2,1H3,(H,31,34)(H,36,37)
InChIKeyCXVHGLHEFFSIMY-UHFFFAOYSA-N
MW498.58 g/mol
LogP5.83
Rot. Bonds10

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

2-benzyl-4-[(1-hexyl-4-hydroxy-2-oxoquinoline-3-carbonyl)amino]benzoic acid (PubChem CID 131984444) has the molecular formula C30H30N2O5 and a molecular weight of 498.58 g/mol. Its IUPAC name is 2-benzyl-4-[(1-hexyl-4-hydroxy-2-oxoquinoline-3-carbonyl)amino]benzoic acid.

Molecular Properties

Compound Name2-benzyl-4-[(1-hexyl-4-hydroxy-2-oxoquinoline-3-carbonyl)amino]benzoic acid
PubChem CID131984444
Molecular FormulaC30H30N2O5
Molecular Weight498.58 g/mol
Exact Mass498.22
IUPAC Name2-benzyl-4-[(1-hexyl-4-hydroxy-2-oxoquinoline-3-carbonyl)amino]benzoic acid
SMILESCCCCCCn1c(=O)c(C(=O)Nc2ccc(C(=O)O)c(Cc3ccccc3)c2)c(O)c2ccccc21
InChIInChI=1S/C30H30N2O5/c1-2-3-4-10-17-32-25-14-9-8-13-24(25)27(33)26(29(32)35)28(34)31-22-15-16-23(30(36)37)21(19-22)18-20-11-6-5-7-12-20/h5-9,11-16,19,33H,2-4,10,17-18H2,1H3,(H,31,34)(H,36,37)
InChIKeyCXVHGLHEFFSIMY-UHFFFAOYSA-N
XLogP5.83
TPSA108.63 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds10
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500498.58
LogP ≤ 55.83
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

2-butyl-4-[(1-hexyl-4-hydroxy-2-oxoquinoline-3-carbonyl)amino]benzoic acid
CID 131984445
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
N-benzyl-1-butyl-4-hydroxy-2-oxoquinoline-3-carboxamide
CID 54687815
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
1-butyl-4-hydroxy-2-oxo-N-(2-phenylethyl)quinoline-3-carboxamide
CID 54682638
propyl 4-[(1-butyl-4-hydroxy-2-oxoquinoline-3-carbonyl)amino]benzoate
CID 54683102

Frequently Asked Questions

What is the IUPAC name of 2-benzyl-4-[(1-hexyl-4-hydroxy-2-oxoquinoline-3-carbonyl)amino]benzoic acid?
The IUPAC name of 2-benzyl-4-[(1-hexyl-4-hydroxy-2-oxoquinoline-3-carbonyl)amino]benzoic acid (CID 131984444) is 2-benzyl-4-[(1-hexyl-4-hydroxy-2-oxoquinoline-3-carbonyl)amino]benzoic acid.
What is the SMILES notation for 2-benzyl-4-[(1-hexyl-4-hydroxy-2-oxoquinoline-3-carbonyl)amino]benzoic acid?
The canonical SMILES for 2-benzyl-4-[(1-hexyl-4-hydroxy-2-oxoquinoline-3-carbonyl)amino]benzoic acid is CCCCCCn1c(=O)c(C(=O)Nc2ccc(C(=O)O)c(Cc3ccccc3)c2)c(O)c2ccccc21.
What is the InChIKey of 2-benzyl-4-[(1-hexyl-4-hydroxy-2-oxoquinoline-3-carbonyl)amino]benzoic acid?
The InChIKey is CXVHGLHEFFSIMY-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H30N2O5/c1-2-3-4-10-17-32-25-14-9-8-13-24(25)27(33)26(29(32)35)28(34)31-22-15-16-23(30(36)37)21(19-22)18-20-11-6-5-7-12-20/h5-9,11-16,19,33H,2-4,10,17-18H2,1H3,(H,31,34)(H,36,37).
What are the key properties of 2-benzyl-4-[(1-hexyl-4-hydroxy-2-oxoquinoline-3-carbonyl)amino]benzoic acid?
2-benzyl-4-[(1-hexyl-4-hydroxy-2-oxoquinoline-3-carbonyl)amino]benzoic acid has a molecular weight of 498.58 g/mol, XLogP of 5.83, 10 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-benzyl-4-[(1-hexyl-4-hydroxy-2-oxoquinoline-3-carbonyl)amino]benzoic acid is sourced from PubChem (CID 131984444), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).