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'}

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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).