ethyl 6-decoxy-7-ethoxy-4-hydroxy-2-oxo-1H-quinoline-3-carboxylate

C24H35NO6 — CID 123144024

IUPACethyl 6-decoxy-7-ethoxy-4-hydroxy-2-oxo-1H-quinoline-3-carboxylate
SMILESCCCCCCCCCCOc1cc2c(O)c(C(=O)OCC)c(=O)[nH]c2cc1OCC
InChIInChI=1S/C24H35NO6/c1-4-7-8-9-10-11-12-13-14-31-19-15-17-18(16-20(19)29-5-2)25-23(27)21(22(17)26)24(28)30-6-3/h15-16H,4-14H2,1-3H3,(H2,25,26,27)
InChIKeyGVDAKTOCHIFJTF-UHFFFAOYSA-N
MW433.55 g/mol
LogP5.33
Rot. Bonds14

About ethyl 6-decoxy-7-ethoxy-4-hydroxy-2-oxo-1H-quinoline-3-carboxylate

ethyl 6-decoxy-7-ethoxy-4-hydroxy-2-oxo-1H-quinoline-3-carboxylate (PubChem CID 123144024) has the molecular formula C24H35NO6 and a molecular weight of 433.55 g/mol. Its IUPAC name is ethyl 6-decoxy-7-ethoxy-4-hydroxy-2-oxo-1H-quinoline-3-carboxylate.

Molecular Properties

Compound Nameethyl 6-decoxy-7-ethoxy-4-hydroxy-2-oxo-1H-quinoline-3-carboxylate
PubChem CID123144024
Molecular FormulaC24H35NO6
Molecular Weight433.55 g/mol
Exact Mass433.25
IUPAC Nameethyl 6-decoxy-7-ethoxy-4-hydroxy-2-oxo-1H-quinoline-3-carboxylate
SMILESCCCCCCCCCCOc1cc2c(O)c(C(=O)OCC)c(=O)[nH]c2cc1OCC
InChIInChI=1S/C24H35NO6/c1-4-7-8-9-10-11-12-13-14-31-19-15-17-18(16-20(19)29-5-2)25-23(27)21(22(17)26)24(28)30-6-3/h15-16H,4-14H2,1-3H3,(H2,25,26,27)
InChIKeyGVDAKTOCHIFJTF-UHFFFAOYSA-N
XLogP5.33
TPSA97.85 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds14
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500433.55
LogP ≤ 55.33
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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Related Compounds

prop-2-enyl 4-hydroxy-6,7-dimethoxy-2-oxo-1H-quinoline-3-carboxylate
CID 54732863
ethyl 3,4,5-tridodecoxybenzoate;ethyl 3,4,5-trihydroxybenzoate
CID 159904194
butyl 4-[(4-hydroxy-6,7-dimethoxy-2-oxo-1H-quinoline-3-carbonyl)amino]benzoate
CID 54682431
ethyl 4-[7-(4-ethoxy-4-oxobutoxy)-3,6,10,11-tetrapentoxytriphenylen-2-yl]oxybutanoate
CID 86346201
ethyl 6-dodecoxy-7-methyl-4-oxo-1H-quinoline-3-carboxylate
CID 141170084
2-dodecoxy-3,6,7,10,11-pentahexoxytriphenylene
CID 86225228
2,3,6,7,10-pentahexoxy-11-[7-(3,6,7,10,11-pentahexoxytriphenylen-2-yl)oxyheptoxy]triphenylene
CID 100981967
6-decoxy-7-ethoxy-2-ethyl-4-oxo-1H-quinoline-3-carboxylic acid;1H-quinolin-4-one
CID 160926484
ethyl 4-hydroxy-6-oxo-7H-thieno[2,3-b]pyridine-5-carboxylate
CID 54734835
ethyl 4-hydroxy-5,6-dimethyl-2-oxo-1H-pyridine-3-carboxylate
CID 54694602
2,3-dibutoxy-6,7,10,11-tetrakis-decoxytriphenylene
CID 86203884
2,3,6,7,10-pentahexoxy-11-[3-(3,6,7,10,11-pentahexoxytriphenylen-2-yl)oxypropoxy]triphenylene
CID 100981965

Frequently Asked Questions

What is the IUPAC name of ethyl 6-decoxy-7-ethoxy-4-hydroxy-2-oxo-1H-quinoline-3-carboxylate?
The IUPAC name of ethyl 6-decoxy-7-ethoxy-4-hydroxy-2-oxo-1H-quinoline-3-carboxylate (CID 123144024) is ethyl 6-decoxy-7-ethoxy-4-hydroxy-2-oxo-1H-quinoline-3-carboxylate.
What is the SMILES notation for ethyl 6-decoxy-7-ethoxy-4-hydroxy-2-oxo-1H-quinoline-3-carboxylate?
The canonical SMILES for ethyl 6-decoxy-7-ethoxy-4-hydroxy-2-oxo-1H-quinoline-3-carboxylate is CCCCCCCCCCOc1cc2c(O)c(C(=O)OCC)c(=O)[nH]c2cc1OCC.
What is the InChIKey of ethyl 6-decoxy-7-ethoxy-4-hydroxy-2-oxo-1H-quinoline-3-carboxylate?
The InChIKey is GVDAKTOCHIFJTF-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H35NO6/c1-4-7-8-9-10-11-12-13-14-31-19-15-17-18(16-20(19)29-5-2)25-23(27)21(22(17)26)24(28)30-6-3/h15-16H,4-14H2,1-3H3,(H2,25,26,27).
What are the key properties of ethyl 6-decoxy-7-ethoxy-4-hydroxy-2-oxo-1H-quinoline-3-carboxylate?
ethyl 6-decoxy-7-ethoxy-4-hydroxy-2-oxo-1H-quinoline-3-carboxylate has a molecular weight of 433.55 g/mol, XLogP of 5.33, 14 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 6-decoxy-7-ethoxy-4-hydroxy-2-oxo-1H-quinoline-3-carboxylate is sourced from PubChem (CID 123144024), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).