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

C26H29ClN2O5 — CID 134145103

IUPACpropyl 2-chloro-4-[(1-hexyl-4-hydroxy-2-oxoquinoline-3-carbonyl)amino]benzoate
SMILESCCCCCCn1c(=O)c(C(=O)Nc2ccc(C(=O)OCCC)c(Cl)c2)c(O)c2ccccc21
InChIInChI=1S/C26H29ClN2O5/c1-3-5-6-9-14-29-21-11-8-7-10-19(21)23(30)22(25(29)32)24(31)28-17-12-13-18(20(27)16-17)26(33)34-15-4-2/h7-8,10-13,16,30H,3-6,9,14-15H2,1-2H3,(H,28,31)
InChIKeyMUUGAAQKQJHBEK-UHFFFAOYSA-N
MW484.98 g/mol
LogP5.76
Rot. Bonds10

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

propyl 2-chloro-4-[(1-hexyl-4-hydroxy-2-oxoquinoline-3-carbonyl)amino]benzoate (PubChem CID 134145103) has the molecular formula C26H29ClN2O5 and a molecular weight of 484.98 g/mol. Its IUPAC name is propyl 2-chloro-4-[(1-hexyl-4-hydroxy-2-oxoquinoline-3-carbonyl)amino]benzoate.

Molecular Properties

Compound Namepropyl 2-chloro-4-[(1-hexyl-4-hydroxy-2-oxoquinoline-3-carbonyl)amino]benzoate
PubChem CID134145103
Molecular FormulaC26H29ClN2O5
Molecular Weight484.98 g/mol
Exact Mass484.18
IUPAC Namepropyl 2-chloro-4-[(1-hexyl-4-hydroxy-2-oxoquinoline-3-carbonyl)amino]benzoate
SMILESCCCCCCn1c(=O)c(C(=O)Nc2ccc(C(=O)OCCC)c(Cl)c2)c(O)c2ccccc21
InChIInChI=1S/C26H29ClN2O5/c1-3-5-6-9-14-29-21-11-8-7-10-19(21)23(30)22(25(29)32)24(31)28-17-12-13-18(20(27)16-17)26(33)34-15-4-2/h7-8,10-13,16,30H,3-6,9,14-15H2,1-2H3,(H,28,31)
InChIKeyMUUGAAQKQJHBEK-UHFFFAOYSA-N
XLogP5.76
TPSA97.63 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds10
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500484.98
LogP ≤ 55.76
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 propyl 2-chloro-4-[(1-hexyl-4-hydroxy-2-oxoquinoline-3-carbonyl)amino]benzoate?
The IUPAC name of propyl 2-chloro-4-[(1-hexyl-4-hydroxy-2-oxoquinoline-3-carbonyl)amino]benzoate (CID 134145103) is propyl 2-chloro-4-[(1-hexyl-4-hydroxy-2-oxoquinoline-3-carbonyl)amino]benzoate.
What is the SMILES notation for propyl 2-chloro-4-[(1-hexyl-4-hydroxy-2-oxoquinoline-3-carbonyl)amino]benzoate?
The canonical SMILES for propyl 2-chloro-4-[(1-hexyl-4-hydroxy-2-oxoquinoline-3-carbonyl)amino]benzoate is CCCCCCn1c(=O)c(C(=O)Nc2ccc(C(=O)OCCC)c(Cl)c2)c(O)c2ccccc21.
What is the InChIKey of propyl 2-chloro-4-[(1-hexyl-4-hydroxy-2-oxoquinoline-3-carbonyl)amino]benzoate?
The InChIKey is MUUGAAQKQJHBEK-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H29ClN2O5/c1-3-5-6-9-14-29-21-11-8-7-10-19(21)23(30)22(25(29)32)24(31)28-17-12-13-18(20(27)16-17)26(33)34-15-4-2/h7-8,10-13,16,30H,3-6,9,14-15H2,1-2H3,(H,28,31).
What are the key properties of propyl 2-chloro-4-[(1-hexyl-4-hydroxy-2-oxoquinoline-3-carbonyl)amino]benzoate?
propyl 2-chloro-4-[(1-hexyl-4-hydroxy-2-oxoquinoline-3-carbonyl)amino]benzoate has a molecular weight of 484.98 g/mol, XLogP of 5.76, 10 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for propyl 2-chloro-4-[(1-hexyl-4-hydroxy-2-oxoquinoline-3-carbonyl)amino]benzoate is sourced from PubChem (CID 134145103), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).