propyl 4-[(1-hexyl-4-hydroxy-2-oxoquinoline-3-carbonyl)amino]benzoate

C26H30N2O5 — CID 54683103

IUPACpropyl 4-[(1-hexyl-4-hydroxy-2-oxoquinoline-3-carbonyl)amino]benzoate
SMILESCCCCCCn1c(=O)c(C(=O)Nc2ccc(C(=O)OCCC)cc2)c(O)c2ccccc21
InChIInChI=1S/C26H30N2O5/c1-3-5-6-9-16-28-21-11-8-7-10-20(21)23(29)22(25(28)31)24(30)27-19-14-12-18(13-15-19)26(32)33-17-4-2/h7-8,10-15,29H,3-6,9,16-17H2,1-2H3,(H,27,30)
InChIKeyMDLUYYGRCGDKGL-UHFFFAOYSA-N
MW450.54 g/mol
LogP5.11
Rot. Bonds10

About propyl 4-[(1-hexyl-4-hydroxy-2-oxoquinoline-3-carbonyl)amino]benzoate

propyl 4-[(1-hexyl-4-hydroxy-2-oxoquinoline-3-carbonyl)amino]benzoate (PubChem CID 54683103) has the molecular formula C26H30N2O5 and a molecular weight of 450.54 g/mol. Its IUPAC name is propyl 4-[(1-hexyl-4-hydroxy-2-oxoquinoline-3-carbonyl)amino]benzoate.

Molecular Properties

Compound Namepropyl 4-[(1-hexyl-4-hydroxy-2-oxoquinoline-3-carbonyl)amino]benzoate
PubChem CID54683103
Molecular FormulaC26H30N2O5
Molecular Weight450.54 g/mol
Exact Mass450.22
IUPAC Namepropyl 4-[(1-hexyl-4-hydroxy-2-oxoquinoline-3-carbonyl)amino]benzoate
SMILESCCCCCCn1c(=O)c(C(=O)Nc2ccc(C(=O)OCCC)cc2)c(O)c2ccccc21
InChIInChI=1S/C26H30N2O5/c1-3-5-6-9-16-28-21-11-8-7-10-20(21)23(29)22(25(28)31)24(30)27-19-14-12-18(13-15-19)26(32)33-17-4-2/h7-8,10-15,29H,3-6,9,16-17H2,1-2H3,(H,27,30)
InChIKeyMDLUYYGRCGDKGL-UHFFFAOYSA-N
XLogP5.11
TPSA97.63 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds10
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500450.54
LogP ≤ 55.11
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze propyl 4-[(1-hexyl-4-hydroxy-2-oxoquinoline-3-carbonyl)amino]benzoate with MolForge

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

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of propyl 4-[(1-hexyl-4-hydroxy-2-oxoquinoline-3-carbonyl)amino]benzoate?
The IUPAC name of propyl 4-[(1-hexyl-4-hydroxy-2-oxoquinoline-3-carbonyl)amino]benzoate (CID 54683103) is propyl 4-[(1-hexyl-4-hydroxy-2-oxoquinoline-3-carbonyl)amino]benzoate.
What is the SMILES notation for propyl 4-[(1-hexyl-4-hydroxy-2-oxoquinoline-3-carbonyl)amino]benzoate?
The canonical SMILES for propyl 4-[(1-hexyl-4-hydroxy-2-oxoquinoline-3-carbonyl)amino]benzoate is CCCCCCn1c(=O)c(C(=O)Nc2ccc(C(=O)OCCC)cc2)c(O)c2ccccc21.
What is the InChIKey of propyl 4-[(1-hexyl-4-hydroxy-2-oxoquinoline-3-carbonyl)amino]benzoate?
The InChIKey is MDLUYYGRCGDKGL-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H30N2O5/c1-3-5-6-9-16-28-21-11-8-7-10-20(21)23(29)22(25(28)31)24(30)27-19-14-12-18(13-15-19)26(32)33-17-4-2/h7-8,10-15,29H,3-6,9,16-17H2,1-2H3,(H,27,30).
What are the key properties of propyl 4-[(1-hexyl-4-hydroxy-2-oxoquinoline-3-carbonyl)amino]benzoate?
propyl 4-[(1-hexyl-4-hydroxy-2-oxoquinoline-3-carbonyl)amino]benzoate has a molecular weight of 450.54 g/mol, XLogP of 5.11, 10 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for propyl 4-[(1-hexyl-4-hydroxy-2-oxoquinoline-3-carbonyl)amino]benzoate is sourced from PubChem (CID 54683103), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).