ethyl 4-hydroxy-2-oxo-1-pentylquinoline-3-carboxylate

C17H21NO4 — CID 54677802

IUPACethyl 4-hydroxy-2-oxo-1-pentylquinoline-3-carboxylate
SMILESCCCCCn1c(=O)c(C(=O)OCC)c(O)c2ccccc21
InChIInChI=1S/C17H21NO4/c1-3-5-8-11-18-13-10-7-6-9-12(13)15(19)14(16(18)20)17(21)22-4-2/h6-7,9-10,19H,3-5,8,11H2,1-2H3
InChIKeyQSJZIXCXEQQEME-UHFFFAOYSA-N
MW303.36 g/mol
LogP3.07
Rot. Bonds6

About ethyl 4-hydroxy-2-oxo-1-pentylquinoline-3-carboxylate

ethyl 4-hydroxy-2-oxo-1-pentylquinoline-3-carboxylate (PubChem CID 54677802) has the molecular formula C17H21NO4 and a molecular weight of 303.36 g/mol. Its IUPAC name is ethyl 4-hydroxy-2-oxo-1-pentylquinoline-3-carboxylate.

Molecular Properties

Compound Nameethyl 4-hydroxy-2-oxo-1-pentylquinoline-3-carboxylate
PubChem CID54677802
Molecular FormulaC17H21NO4
Molecular Weight303.36 g/mol
Exact Mass303.15
IUPAC Nameethyl 4-hydroxy-2-oxo-1-pentylquinoline-3-carboxylate
SMILESCCCCCn1c(=O)c(C(=O)OCC)c(O)c2ccccc21
InChIInChI=1S/C17H21NO4/c1-3-5-8-11-18-13-10-7-6-9-12(13)15(19)14(16(18)20)17(21)22-4-2/h6-7,9-10,19H,3-5,8,11H2,1-2H3
InChIKeyQSJZIXCXEQQEME-UHFFFAOYSA-N
XLogP3.07
TPSA68.53 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500303.36
LogP ≤ 53.07
H-Bond Donors ≤ 51
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 ethyl 4-hydroxy-2-oxo-1-pentylquinoline-3-carboxylate?
The IUPAC name of ethyl 4-hydroxy-2-oxo-1-pentylquinoline-3-carboxylate (CID 54677802) is ethyl 4-hydroxy-2-oxo-1-pentylquinoline-3-carboxylate.
What is the SMILES notation for ethyl 4-hydroxy-2-oxo-1-pentylquinoline-3-carboxylate?
The canonical SMILES for ethyl 4-hydroxy-2-oxo-1-pentylquinoline-3-carboxylate is CCCCCn1c(=O)c(C(=O)OCC)c(O)c2ccccc21.
What is the InChIKey of ethyl 4-hydroxy-2-oxo-1-pentylquinoline-3-carboxylate?
The InChIKey is QSJZIXCXEQQEME-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H21NO4/c1-3-5-8-11-18-13-10-7-6-9-12(13)15(19)14(16(18)20)17(21)22-4-2/h6-7,9-10,19H,3-5,8,11H2,1-2H3.
What are the key properties of ethyl 4-hydroxy-2-oxo-1-pentylquinoline-3-carboxylate?
ethyl 4-hydroxy-2-oxo-1-pentylquinoline-3-carboxylate has a molecular weight of 303.36 g/mol, XLogP of 3.07, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4-hydroxy-2-oxo-1-pentylquinoline-3-carboxylate is sourced from PubChem (CID 54677802), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).