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

C27H32N2O5 — CID 67627060

IUPACtert-butyl 4-[(1-hexyl-4-hydroxy-2-oxoquinoline-3-carbonyl)amino]benzoate
SMILESCCCCCCn1c(=O)c(C(=O)Nc2ccc(C(=O)OC(C)(C)C)cc2)c(O)c2ccccc21
InChIInChI=1S/C27H32N2O5/c1-5-6-7-10-17-29-21-12-9-8-11-20(21)23(30)22(25(29)32)24(31)28-19-15-13-18(14-16-19)26(33)34-27(2,3)4/h8-9,11-16,30H,5-7,10,17H2,1-4H3,(H,28,31)
InChIKeyPMOHJLLVOYCGBV-UHFFFAOYSA-N
MW464.56 g/mol
LogP5.49
Rot. Bonds8

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

tert-butyl 4-[(1-hexyl-4-hydroxy-2-oxoquinoline-3-carbonyl)amino]benzoate (PubChem CID 67627060) has the molecular formula C27H32N2O5 and a molecular weight of 464.56 g/mol. Its IUPAC name is tert-butyl 4-[(1-hexyl-4-hydroxy-2-oxoquinoline-3-carbonyl)amino]benzoate.

Molecular Properties

Compound Nametert-butyl 4-[(1-hexyl-4-hydroxy-2-oxoquinoline-3-carbonyl)amino]benzoate
PubChem CID67627060
Molecular FormulaC27H32N2O5
Molecular Weight464.56 g/mol
Exact Mass464.23
IUPAC Nametert-butyl 4-[(1-hexyl-4-hydroxy-2-oxoquinoline-3-carbonyl)amino]benzoate
SMILESCCCCCCn1c(=O)c(C(=O)Nc2ccc(C(=O)OC(C)(C)C)cc2)c(O)c2ccccc21
InChIInChI=1S/C27H32N2O5/c1-5-6-7-10-17-29-21-12-9-8-11-20(21)23(30)22(25(29)32)24(31)28-19-15-13-18(14-16-19)26(33)34-27(2,3)4/h8-9,11-16,30H,5-7,10,17H2,1-4H3,(H,28,31)
InChIKeyPMOHJLLVOYCGBV-UHFFFAOYSA-N
XLogP5.49
TPSA97.63 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500464.56
LogP ≤ 55.49
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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 tert-butyl 4-[(1-hexyl-4-hydroxy-2-oxoquinoline-3-carbonyl)amino]benzoate?
The IUPAC name of tert-butyl 4-[(1-hexyl-4-hydroxy-2-oxoquinoline-3-carbonyl)amino]benzoate (CID 67627060) is tert-butyl 4-[(1-hexyl-4-hydroxy-2-oxoquinoline-3-carbonyl)amino]benzoate.
What is the SMILES notation for tert-butyl 4-[(1-hexyl-4-hydroxy-2-oxoquinoline-3-carbonyl)amino]benzoate?
The canonical SMILES for tert-butyl 4-[(1-hexyl-4-hydroxy-2-oxoquinoline-3-carbonyl)amino]benzoate is CCCCCCn1c(=O)c(C(=O)Nc2ccc(C(=O)OC(C)(C)C)cc2)c(O)c2ccccc21.
What is the InChIKey of tert-butyl 4-[(1-hexyl-4-hydroxy-2-oxoquinoline-3-carbonyl)amino]benzoate?
The InChIKey is PMOHJLLVOYCGBV-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H32N2O5/c1-5-6-7-10-17-29-21-12-9-8-11-20(21)23(30)22(25(29)32)24(31)28-19-15-13-18(14-16-19)26(33)34-27(2,3)4/h8-9,11-16,30H,5-7,10,17H2,1-4H3,(H,28,31).
What are the key properties of tert-butyl 4-[(1-hexyl-4-hydroxy-2-oxoquinoline-3-carbonyl)amino]benzoate?
tert-butyl 4-[(1-hexyl-4-hydroxy-2-oxoquinoline-3-carbonyl)amino]benzoate has a molecular weight of 464.56 g/mol, XLogP of 5.49, 8 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 4-[(1-hexyl-4-hydroxy-2-oxoquinoline-3-carbonyl)amino]benzoate is sourced from PubChem (CID 67627060), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).