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

C22H31NO3 — CID 44591150

IUPACethyl 2-decyl-4-oxo-1H-quinoline-3-carboxylate
SMILESCCCCCCCCCCc1[nH]c2ccccc2c(=O)c1C(=O)OCC
InChIInChI=1S/C22H31NO3/c1-3-5-6-7-8-9-10-11-16-19-20(22(25)26-4-2)21(24)17-14-12-13-15-18(17)23-19/h12-15H,3-11,16H2,1-2H3,(H,23,24)
InChIKeyCLXIBGIRNLPQLY-UHFFFAOYSA-N
MW357.49 g/mol
LogP5.39
Rot. Bonds11

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

ethyl 2-decyl-4-oxo-1H-quinoline-3-carboxylate (PubChem CID 44591150) has the molecular formula C22H31NO3 and a molecular weight of 357.49 g/mol. Its IUPAC name is ethyl 2-decyl-4-oxo-1H-quinoline-3-carboxylate.

Molecular Properties

Compound Nameethyl 2-decyl-4-oxo-1H-quinoline-3-carboxylate
PubChem CID44591150
Molecular FormulaC22H31NO3
Molecular Weight357.49 g/mol
Exact Mass357.23
IUPAC Nameethyl 2-decyl-4-oxo-1H-quinoline-3-carboxylate
SMILESCCCCCCCCCCc1[nH]c2ccccc2c(=O)c1C(=O)OCC
InChIInChI=1S/C22H31NO3/c1-3-5-6-7-8-9-10-11-16-19-20(22(25)26-4-2)21(24)17-14-12-13-15-18(17)23-19/h12-15H,3-11,16H2,1-2H3,(H,23,24)
InChIKeyCLXIBGIRNLPQLY-UHFFFAOYSA-N
XLogP5.39
TPSA59.16 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds11
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500357.49
LogP ≤ 55.39
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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 2-decyl-4-oxo-1H-quinoline-3-carboxylate?
The IUPAC name of ethyl 2-decyl-4-oxo-1H-quinoline-3-carboxylate (CID 44591150) is ethyl 2-decyl-4-oxo-1H-quinoline-3-carboxylate.
What is the SMILES notation for ethyl 2-decyl-4-oxo-1H-quinoline-3-carboxylate?
The canonical SMILES for ethyl 2-decyl-4-oxo-1H-quinoline-3-carboxylate is CCCCCCCCCCc1[nH]c2ccccc2c(=O)c1C(=O)OCC.
What is the InChIKey of ethyl 2-decyl-4-oxo-1H-quinoline-3-carboxylate?
The InChIKey is CLXIBGIRNLPQLY-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H31NO3/c1-3-5-6-7-8-9-10-11-16-19-20(22(25)26-4-2)21(24)17-14-12-13-15-18(17)23-19/h12-15H,3-11,16H2,1-2H3,(H,23,24).
What are the key properties of ethyl 2-decyl-4-oxo-1H-quinoline-3-carboxylate?
ethyl 2-decyl-4-oxo-1H-quinoline-3-carboxylate has a molecular weight of 357.49 g/mol, XLogP of 5.39, 11 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-decyl-4-oxo-1H-quinoline-3-carboxylate is sourced from PubChem (CID 44591150), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).