ethyl 6-dodecoxy-7-methyl-4-oxo-1H-quinoline-3-carboxylate

C25H37NO4 — CID 141170084

IUPACethyl 6-dodecoxy-7-methyl-4-oxo-1H-quinoline-3-carboxylate
SMILESCCCCCCCCCCCCOc1cc2c(=O)c(C(=O)OCC)c[nH]c2cc1C
InChIInChI=1S/C25H37NO4/c1-4-6-7-8-9-10-11-12-13-14-15-30-23-17-20-22(16-19(23)3)26-18-21(24(20)27)25(28)29-5-2/h16-18H,4-15H2,1-3H3,(H,26,27)
InChIKeyCBEXKLZJRGVJPG-UHFFFAOYSA-N
MW415.57 g/mol
LogP6.31
Rot. Bonds14

About ethyl 6-dodecoxy-7-methyl-4-oxo-1H-quinoline-3-carboxylate

ethyl 6-dodecoxy-7-methyl-4-oxo-1H-quinoline-3-carboxylate (PubChem CID 141170084) has the molecular formula C25H37NO4 and a molecular weight of 415.57 g/mol. Its IUPAC name is ethyl 6-dodecoxy-7-methyl-4-oxo-1H-quinoline-3-carboxylate.

Molecular Properties

Compound Nameethyl 6-dodecoxy-7-methyl-4-oxo-1H-quinoline-3-carboxylate
PubChem CID141170084
Molecular FormulaC25H37NO4
Molecular Weight415.57 g/mol
Exact Mass415.27
IUPAC Nameethyl 6-dodecoxy-7-methyl-4-oxo-1H-quinoline-3-carboxylate
SMILESCCCCCCCCCCCCOc1cc2c(=O)c(C(=O)OCC)c[nH]c2cc1C
InChIInChI=1S/C25H37NO4/c1-4-6-7-8-9-10-11-12-13-14-15-30-23-17-20-22(16-19(23)3)26-18-21(24(20)27)25(28)29-5-2/h16-18H,4-15H2,1-3H3,(H,26,27)
InChIKeyCBEXKLZJRGVJPG-UHFFFAOYSA-N
XLogP6.31
TPSA68.39 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds14
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500415.57
LogP ≤ 56.31
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

ethyl 7-methyl-6-[2-(2-methylphenoxy)ethoxy]-4-oxo-1H-quinoline-3-carboxylate
CID 46192913
ethyl 6-dodecoxy-4-oxo-7-phenyl-1H-quinoline-3-carboxylate
CID 141212218
ethyl 4-oxo-7-tetradecoxy-1H-quinoline-3-carboxylate
CID 154101984
ethyl 6-fluoro-7-methyl-4-oxo-1H-quinoline-3-carboxylate
CID 12733854
ethyl 7-ethyl-4-oxo-6-(2-phenoxyethoxy)-1H-quinoline-3-carboxylate
CID 46192775
ethyl 7-iodo-6-methoxy-4-oxo-1H-quinoline-3-carboxylate
CID 78358217
ethyl 7-methoxy-6-[2-(2-methylphenyl)ethoxy]-4-oxo-1H-quinoline-3-carboxylate
CID 25105443
ethyl 7-methyl-4-oxo-6-propoxy-1H-1,8-naphthyridine-3-carboxylate
CID 19374300
ethyl 4-methyl-2,6-dioxo-9H-pyrano[3,2-g]quinoline-7-carboxylate
CID 10851683
butyl 4-oxo-1H-quinoline-3-carboxylate
CID 11630136
ethyl 4-oxo-6-(trifluoromethylamino)-1H-quinoline-3-carboxylate
CID 162518104
ethyl 7-chloro-6-(4-chlorophenoxy)-4-oxo-1H-quinoline-3-carboxylate
CID 1069432

Frequently Asked Questions

What is the IUPAC name of ethyl 6-dodecoxy-7-methyl-4-oxo-1H-quinoline-3-carboxylate?
The IUPAC name of ethyl 6-dodecoxy-7-methyl-4-oxo-1H-quinoline-3-carboxylate (CID 141170084) is ethyl 6-dodecoxy-7-methyl-4-oxo-1H-quinoline-3-carboxylate.
What is the SMILES notation for ethyl 6-dodecoxy-7-methyl-4-oxo-1H-quinoline-3-carboxylate?
The canonical SMILES for ethyl 6-dodecoxy-7-methyl-4-oxo-1H-quinoline-3-carboxylate is CCCCCCCCCCCCOc1cc2c(=O)c(C(=O)OCC)c[nH]c2cc1C.
What is the InChIKey of ethyl 6-dodecoxy-7-methyl-4-oxo-1H-quinoline-3-carboxylate?
The InChIKey is CBEXKLZJRGVJPG-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H37NO4/c1-4-6-7-8-9-10-11-12-13-14-15-30-23-17-20-22(16-19(23)3)26-18-21(24(20)27)25(28)29-5-2/h16-18H,4-15H2,1-3H3,(H,26,27).
What are the key properties of ethyl 6-dodecoxy-7-methyl-4-oxo-1H-quinoline-3-carboxylate?
ethyl 6-dodecoxy-7-methyl-4-oxo-1H-quinoline-3-carboxylate has a molecular weight of 415.57 g/mol, XLogP of 6.31, 14 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 6-dodecoxy-7-methyl-4-oxo-1H-quinoline-3-carboxylate is sourced from PubChem (CID 141170084), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).