diethyl 1-butyl-2-oxo-3H-quinoline-4,4-dicarboxylate

C19H25NO5 — CID 135067401

IUPACdiethyl 1-butyl-2-oxo-3H-quinoline-4,4-dicarboxylate
SMILESCCCCN1C(=O)CC(C(=O)OCC)(C(=O)OCC)c2ccccc21
InChIInChI=1S/C19H25NO5/c1-4-7-12-20-15-11-9-8-10-14(15)19(13-16(20)21,17(22)24-5-2)18(23)25-6-3/h8-11H,4-7,12-13H2,1-3H3
InChIKeyUHRJOTZVENZGQJ-UHFFFAOYSA-N
MW347.41 g/mol
LogP2.59
Rot. Bonds7

About diethyl 1-butyl-2-oxo-3H-quinoline-4,4-dicarboxylate

diethyl 1-butyl-2-oxo-3H-quinoline-4,4-dicarboxylate (PubChem CID 135067401) has the molecular formula C19H25NO5 and a molecular weight of 347.41 g/mol. Its IUPAC name is diethyl 1-butyl-2-oxo-3H-quinoline-4,4-dicarboxylate.

Molecular Properties

Compound Namediethyl 1-butyl-2-oxo-3H-quinoline-4,4-dicarboxylate
PubChem CID135067401
Molecular FormulaC19H25NO5
Molecular Weight347.41 g/mol
Exact Mass347.17
IUPAC Namediethyl 1-butyl-2-oxo-3H-quinoline-4,4-dicarboxylate
SMILESCCCCN1C(=O)CC(C(=O)OCC)(C(=O)OCC)c2ccccc21
InChIInChI=1S/C19H25NO5/c1-4-7-12-20-15-11-9-8-10-14(15)19(13-16(20)21,17(22)24-5-2)18(23)25-6-3/h8-11H,4-7,12-13H2,1-3H3
InChIKeyUHRJOTZVENZGQJ-UHFFFAOYSA-N
XLogP2.59
TPSA72.91 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500347.41
LogP ≤ 52.59
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

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Related Compounds

1-(3-methoxypropyl)-4,4-dimethyl-3H-quinolin-2-one
CID 68791500
ethyl 4-(2,4-dioxoquinolin-1-yl)butanoate
CID 139237459
ethyl 1-hexyl-3-(6-hydroxy-1,3-benzodioxol-5-yl)-2-oxoindole-3-carboxylate
CID 143313905
1-butyl-3-hydroxy-3-(2-oxopropyl)indol-2-one
CID 18888241
ethyl 3-fluoro-1-methyl-2-oxoindole-3-carboxylate
CID 135043371
1'-dodecylspiro[1,3-dioxolane-2,3'-indole]-2'-one
CID 18889643
1-butyl-4-methyl-3H-quinoxalin-2-one
CID 117006618
ethyl 7-azatricyclo[4.3.0.07,9]nona-1,3,5-triene-9-carboxylate
CID 89207064
diethyl 1-methyl-6-nitro-2-oxo-3H-quinoline-4,4-dicarboxylate
CID 44518076
1-butyl-4,4,8-trimethyl-3H-quinolin-2-one
CID 90705509
ethyl 1,3-dimethyl-2-methylideneindole-3-carboxylate
CID 22486115
5,6-difluoro-1'-pentylspiro[2H-1-benzofuran-3,4'-3H-quinoline]-2'-one
CID 25225935

Frequently Asked Questions

What is the IUPAC name of diethyl 1-butyl-2-oxo-3H-quinoline-4,4-dicarboxylate?
The IUPAC name of diethyl 1-butyl-2-oxo-3H-quinoline-4,4-dicarboxylate (CID 135067401) is diethyl 1-butyl-2-oxo-3H-quinoline-4,4-dicarboxylate.
What is the SMILES notation for diethyl 1-butyl-2-oxo-3H-quinoline-4,4-dicarboxylate?
The canonical SMILES for diethyl 1-butyl-2-oxo-3H-quinoline-4,4-dicarboxylate is CCCCN1C(=O)CC(C(=O)OCC)(C(=O)OCC)c2ccccc21.
What is the InChIKey of diethyl 1-butyl-2-oxo-3H-quinoline-4,4-dicarboxylate?
The InChIKey is UHRJOTZVENZGQJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H25NO5/c1-4-7-12-20-15-11-9-8-10-14(15)19(13-16(20)21,17(22)24-5-2)18(23)25-6-3/h8-11H,4-7,12-13H2,1-3H3.
What are the key properties of diethyl 1-butyl-2-oxo-3H-quinoline-4,4-dicarboxylate?
diethyl 1-butyl-2-oxo-3H-quinoline-4,4-dicarboxylate has a molecular weight of 347.41 g/mol, XLogP of 2.59, 7 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for diethyl 1-butyl-2-oxo-3H-quinoline-4,4-dicarboxylate is sourced from PubChem (CID 135067401), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).