ethyl 4-oxo-2-pentadecyl-1H-quinoline-3-carboxylate

C27H41NO3 — CID 44591152

IUPACethyl 4-oxo-2-pentadecyl-1H-quinoline-3-carboxylate
SMILESCCCCCCCCCCCCCCCc1[nH]c2ccccc2c(=O)c1C(=O)OCC
InChIInChI=1S/C27H41NO3/c1-3-5-6-7-8-9-10-11-12-13-14-15-16-21-24-25(27(30)31-4-2)26(29)22-19-17-18-20-23(22)28-24/h17-20H,3-16,21H2,1-2H3,(H,28,29)
InChIKeyQIAFIRCVURSDHJ-UHFFFAOYSA-N
MW427.63 g/mol
LogP7.34
Rot. Bonds16

About ethyl 4-oxo-2-pentadecyl-1H-quinoline-3-carboxylate

ethyl 4-oxo-2-pentadecyl-1H-quinoline-3-carboxylate (PubChem CID 44591152) has the molecular formula C27H41NO3 and a molecular weight of 427.63 g/mol. Its IUPAC name is ethyl 4-oxo-2-pentadecyl-1H-quinoline-3-carboxylate.

Molecular Properties

Compound Nameethyl 4-oxo-2-pentadecyl-1H-quinoline-3-carboxylate
PubChem CID44591152
Molecular FormulaC27H41NO3
Molecular Weight427.63 g/mol
Exact Mass427.31
IUPAC Nameethyl 4-oxo-2-pentadecyl-1H-quinoline-3-carboxylate
SMILESCCCCCCCCCCCCCCCc1[nH]c2ccccc2c(=O)c1C(=O)OCC
InChIInChI=1S/C27H41NO3/c1-3-5-6-7-8-9-10-11-12-13-14-15-16-21-24-25(27(30)31-4-2)26(29)22-19-17-18-20-23(22)28-24/h17-20H,3-16,21H2,1-2H3,(H,28,29)
InChIKeyQIAFIRCVURSDHJ-UHFFFAOYSA-N
XLogP7.34
TPSA59.16 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds16
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500427.63
LogP ≤ 57.34
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze ethyl 4-oxo-2-pentadecyl-1H-quinoline-3-carboxylate 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 ethyl 4-oxo-2-pentadecyl-1H-quinoline-3-carboxylate?
The IUPAC name of ethyl 4-oxo-2-pentadecyl-1H-quinoline-3-carboxylate (CID 44591152) is ethyl 4-oxo-2-pentadecyl-1H-quinoline-3-carboxylate.
What is the SMILES notation for ethyl 4-oxo-2-pentadecyl-1H-quinoline-3-carboxylate?
The canonical SMILES for ethyl 4-oxo-2-pentadecyl-1H-quinoline-3-carboxylate is CCCCCCCCCCCCCCCc1[nH]c2ccccc2c(=O)c1C(=O)OCC.
What is the InChIKey of ethyl 4-oxo-2-pentadecyl-1H-quinoline-3-carboxylate?
The InChIKey is QIAFIRCVURSDHJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H41NO3/c1-3-5-6-7-8-9-10-11-12-13-14-15-16-21-24-25(27(30)31-4-2)26(29)22-19-17-18-20-23(22)28-24/h17-20H,3-16,21H2,1-2H3,(H,28,29).
What are the key properties of ethyl 4-oxo-2-pentadecyl-1H-quinoline-3-carboxylate?
ethyl 4-oxo-2-pentadecyl-1H-quinoline-3-carboxylate has a molecular weight of 427.63 g/mol, XLogP of 7.34, 16 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4-oxo-2-pentadecyl-1H-quinoline-3-carboxylate is sourced from PubChem (CID 44591152), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).