ethyl 6-decoxy-7-ethoxy-4-oxo-1H-quinoline-3-carboxylate

C24H35NO5 — CID 29112

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IUPACethyl 6-decoxy-7-ethoxy-4-oxo-1H-quinoline-3-carboxylate
SMILESCCCCCCCCCCOc1cc2c(=O)c(C(=O)OCC)c[nH]c2cc1OCC
InChIInChI=1S/C24H35NO5/c1-4-7-8-9-10-11-12-13-14-30-21-15-18-20(16-22(21)28-5-2)25-17-19(23(18)26)24(27)29-6-3/h15-17H,4-14H2,1-3H3,(H,25,26)
InChIKeyJHAYEQICABJSTP-UHFFFAOYSA-N
MW417.55 g/mol
LogP5.62
Rot. Bonds14

About ethyl 6-decoxy-7-ethoxy-4-oxo-1H-quinoline-3-carboxylate

ethyl 6-decoxy-7-ethoxy-4-oxo-1H-quinoline-3-carboxylate (PubChem CID 29112) has the molecular formula C24H35NO5 and a molecular weight of 417.55 g/mol. Its IUPAC name is ethyl 6-decoxy-7-ethoxy-4-oxo-1H-quinoline-3-carboxylate.

Molecular Properties

Compound Nameethyl 6-decoxy-7-ethoxy-4-oxo-1H-quinoline-3-carboxylate
PubChem CID29112
Molecular FormulaC24H35NO5
Molecular Weight417.55 g/mol
Exact Mass417.25
IUPAC Nameethyl 6-decoxy-7-ethoxy-4-oxo-1H-quinoline-3-carboxylate
SMILESCCCCCCCCCCOc1cc2c(=O)c(C(=O)OCC)c[nH]c2cc1OCC
InChIInChI=1S/C24H35NO5/c1-4-7-8-9-10-11-12-13-14-30-21-15-18-20(16-22(21)28-5-2)25-17-19(23(18)26)24(27)29-6-3/h15-17H,4-14H2,1-3H3,(H,25,26)
InChIKeyJHAYEQICABJSTP-UHFFFAOYSA-N
XLogP5.62
TPSA77.62 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds14
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500417.55
LogP ≤ 55.62
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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Related Compounds

Oxolinic Acid
CID 4628
Nequinate
CID 26383
Buquinolate
CID 21651
Ethyl 6-methoxy-4-oxo-1,4-dihydroquinoline-3-carboxylate
CID 228284
Cyproquinate
CID 29636
6,7-Dimethoxy-4-hydroxyquinoline
CID 459611
Miloxacin
CID 37614
Quincarbate
CID 323967
6-Butyl-4-hydroxy-3-methoxycarbonyl-7-beta-phenoxyethoxyquinoline
CID 193550
ethyl 6-butyl-4-oxo-7-(2-phenoxyethoxy)-1H-quinoline-3-carboxylate
CID 132553883
methyl 4-oxo-6-pentyl-7-(2-phenoxyethoxy)-1H-quinoline-3-carboxylate
CID 140877888
methyl 6-ethyl-4-oxo-7-(2-phenoxyethoxy)-1H-quinoline-3-carboxylate
CID 140877891

Frequently Asked Questions

What is the IUPAC name of ethyl 6-decoxy-7-ethoxy-4-oxo-1H-quinoline-3-carboxylate?
The IUPAC name of ethyl 6-decoxy-7-ethoxy-4-oxo-1H-quinoline-3-carboxylate (CID 29112) is ethyl 6-decoxy-7-ethoxy-4-oxo-1H-quinoline-3-carboxylate.
What is the SMILES notation for ethyl 6-decoxy-7-ethoxy-4-oxo-1H-quinoline-3-carboxylate?
The canonical SMILES for ethyl 6-decoxy-7-ethoxy-4-oxo-1H-quinoline-3-carboxylate is CCCCCCCCCCOc1cc2c(=O)c(C(=O)OCC)c[nH]c2cc1OCC.
What is the InChIKey of ethyl 6-decoxy-7-ethoxy-4-oxo-1H-quinoline-3-carboxylate?
The InChIKey is JHAYEQICABJSTP-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H35NO5/c1-4-7-8-9-10-11-12-13-14-30-21-15-18-20(16-22(21)28-5-2)25-17-19(23(18)26)24(27)29-6-3/h15-17H,4-14H2,1-3H3,(H,25,26).
What are the key properties of ethyl 6-decoxy-7-ethoxy-4-oxo-1H-quinoline-3-carboxylate?
ethyl 6-decoxy-7-ethoxy-4-oxo-1H-quinoline-3-carboxylate has a molecular weight of 417.55 g/mol, XLogP of 5.62, 14 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 6-decoxy-7-ethoxy-4-oxo-1H-quinoline-3-carboxylate is sourced from PubChem (CID 29112), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).