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

C23H24N2O5 — CID 57331381

IUPAC4-[(1-hexyl-4-hydroxy-2-oxoquinoline-3-carbonyl)amino]benzoic acid
SMILESCCCCCCn1c(=O)c(C(=O)Nc2ccc(C(=O)O)cc2)c(O)c2ccccc21
InChIInChI=1S/C23H24N2O5/c1-2-3-4-7-14-25-18-9-6-5-8-17(18)20(26)19(22(25)28)21(27)24-16-12-10-15(11-13-16)23(29)30/h5-6,8-13,26H,2-4,7,14H2,1H3,(H,24,27)(H,29,30)
InChIKeyAXXMRDVYSRUCIM-UHFFFAOYSA-N
MW408.45 g/mol
LogP4.24
Rot. Bonds8

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

4-[(1-hexyl-4-hydroxy-2-oxoquinoline-3-carbonyl)amino]benzoic acid (PubChem CID 57331381) has the molecular formula C23H24N2O5 and a molecular weight of 408.45 g/mol. Its IUPAC name is 4-[(1-hexyl-4-hydroxy-2-oxoquinoline-3-carbonyl)amino]benzoic acid.

Molecular Properties

Compound Name4-[(1-hexyl-4-hydroxy-2-oxoquinoline-3-carbonyl)amino]benzoic acid
PubChem CID57331381
Molecular FormulaC23H24N2O5
Molecular Weight408.45 g/mol
Exact Mass408.17
IUPAC Name4-[(1-hexyl-4-hydroxy-2-oxoquinoline-3-carbonyl)amino]benzoic acid
SMILESCCCCCCn1c(=O)c(C(=O)Nc2ccc(C(=O)O)cc2)c(O)c2ccccc21
InChIInChI=1S/C23H24N2O5/c1-2-3-4-7-14-25-18-9-6-5-8-17(18)20(26)19(22(25)28)21(27)24-16-12-10-15(11-13-16)23(29)30/h5-6,8-13,26H,2-4,7,14H2,1H3,(H,24,27)(H,29,30)
InChIKeyAXXMRDVYSRUCIM-UHFFFAOYSA-N
XLogP4.24
TPSA108.63 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500408.45
LogP ≤ 54.24
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 4-[(1-hexyl-4-hydroxy-2-oxoquinoline-3-carbonyl)amino]benzoic acid?
The IUPAC name of 4-[(1-hexyl-4-hydroxy-2-oxoquinoline-3-carbonyl)amino]benzoic acid (CID 57331381) is 4-[(1-hexyl-4-hydroxy-2-oxoquinoline-3-carbonyl)amino]benzoic acid.
What is the SMILES notation for 4-[(1-hexyl-4-hydroxy-2-oxoquinoline-3-carbonyl)amino]benzoic acid?
The canonical SMILES for 4-[(1-hexyl-4-hydroxy-2-oxoquinoline-3-carbonyl)amino]benzoic acid is CCCCCCn1c(=O)c(C(=O)Nc2ccc(C(=O)O)cc2)c(O)c2ccccc21.
What is the InChIKey of 4-[(1-hexyl-4-hydroxy-2-oxoquinoline-3-carbonyl)amino]benzoic acid?
The InChIKey is AXXMRDVYSRUCIM-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H24N2O5/c1-2-3-4-7-14-25-18-9-6-5-8-17(18)20(26)19(22(25)28)21(27)24-16-12-10-15(11-13-16)23(29)30/h5-6,8-13,26H,2-4,7,14H2,1H3,(H,24,27)(H,29,30).
What are the key properties of 4-[(1-hexyl-4-hydroxy-2-oxoquinoline-3-carbonyl)amino]benzoic acid?
4-[(1-hexyl-4-hydroxy-2-oxoquinoline-3-carbonyl)amino]benzoic acid has a molecular weight of 408.45 g/mol, XLogP of 4.24, 8 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(1-hexyl-4-hydroxy-2-oxoquinoline-3-carbonyl)amino]benzoic acid is sourced from PubChem (CID 57331381), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).