ethyl 2-(1-ethoxy-1,3-dioxobutan-2-yl)-2H-quinoline-1-carboxylate

C18H21NO5 — CID 101357710

IUPACethyl 2-(1-ethoxy-1,3-dioxobutan-2-yl)-2H-quinoline-1-carboxylate
SMILESCCOC(=O)C(C(C)=O)C1C=Cc2ccccc2N1C(=O)OCC
InChIInChI=1S/C18H21NO5/c1-4-23-17(21)16(12(3)20)15-11-10-13-8-6-7-9-14(13)19(15)18(22)24-5-2/h6-11,15-16H,4-5H2,1-3H3
InChIKeyQMKWXDRPOKCALJ-UHFFFAOYSA-N
MW331.37 g/mol
LogP2.81
Rot. Bonds5

About ethyl 2-(1-ethoxy-1,3-dioxobutan-2-yl)-2H-quinoline-1-carboxylate

ethyl 2-(1-ethoxy-1,3-dioxobutan-2-yl)-2H-quinoline-1-carboxylate (PubChem CID 101357710) has the molecular formula C18H21NO5 and a molecular weight of 331.37 g/mol. Its IUPAC name is ethyl 2-(1-ethoxy-1,3-dioxobutan-2-yl)-2H-quinoline-1-carboxylate.

Molecular Properties

Compound Nameethyl 2-(1-ethoxy-1,3-dioxobutan-2-yl)-2H-quinoline-1-carboxylate
PubChem CID101357710
Molecular FormulaC18H21NO5
Molecular Weight331.37 g/mol
Exact Mass331.14
IUPAC Nameethyl 2-(1-ethoxy-1,3-dioxobutan-2-yl)-2H-quinoline-1-carboxylate
SMILESCCOC(=O)C(C(C)=O)C1C=Cc2ccccc2N1C(=O)OCC
InChIInChI=1S/C18H21NO5/c1-4-23-17(21)16(12(3)20)15-11-10-13-8-6-7-9-14(13)19(15)18(22)24-5-2/h6-11,15-16H,4-5H2,1-3H3
InChIKeyQMKWXDRPOKCALJ-UHFFFAOYSA-N
XLogP2.81
TPSA72.91 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500331.37
LogP ≤ 52.81
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

ethyl 2-hydroxy-2H-quinoline-1-carboxylate
CID 19849647
ethyl 2-prop-2-ynyl-2H-quinoline-1-carboxylate
CID 11264981
diethyl 2-(1-ethoxycarbonyl-2H-quinolin-2-yl)-2-methylpropanedioate
CID 101357708
ethyl 2-(3-oxopropyl)-2H-quinoline-1-carboxylate
CID 10777673
(2S)-2-[(2S)-1-methoxycarbonyl-2H-quinolin-2-yl]propanoic acid
CID 102476884
2-methylpropyl 2-hydroxy-2H-quinoline-1-carboxylate
CID 141096762
2-(1-methoxycarbonyl-2H-quinolin-2-yl)-2-trimethylsilylacetic acid
CID 11493461
ethyl 2-(3-diazo-4-methoxy-2,4-dioxobutyl)-2H-quinoline-1-carboxylate
CID 101445569
methyl (2S)-2-butyl-2H-quinoline-1-carboxylate
CID 102208485
ethyl (2R)-6-methyl-2-(4-methylphenyl)-2H-quinoline-1-carboxylate
CID 102220944
diethyl 2-(1-methyl-2H-quinoxalin-2-yl)propanedioate
CID 13427041
ethyl 3-oxo-2-(9H-xanthen-9-yl)butanoate
CID 12676138

Frequently Asked Questions

What is the IUPAC name of ethyl 2-(1-ethoxy-1,3-dioxobutan-2-yl)-2H-quinoline-1-carboxylate?
The IUPAC name of ethyl 2-(1-ethoxy-1,3-dioxobutan-2-yl)-2H-quinoline-1-carboxylate (CID 101357710) is ethyl 2-(1-ethoxy-1,3-dioxobutan-2-yl)-2H-quinoline-1-carboxylate.
What is the SMILES notation for ethyl 2-(1-ethoxy-1,3-dioxobutan-2-yl)-2H-quinoline-1-carboxylate?
The canonical SMILES for ethyl 2-(1-ethoxy-1,3-dioxobutan-2-yl)-2H-quinoline-1-carboxylate is CCOC(=O)C(C(C)=O)C1C=Cc2ccccc2N1C(=O)OCC.
What is the InChIKey of ethyl 2-(1-ethoxy-1,3-dioxobutan-2-yl)-2H-quinoline-1-carboxylate?
The InChIKey is QMKWXDRPOKCALJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H21NO5/c1-4-23-17(21)16(12(3)20)15-11-10-13-8-6-7-9-14(13)19(15)18(22)24-5-2/h6-11,15-16H,4-5H2,1-3H3.
What are the key properties of ethyl 2-(1-ethoxy-1,3-dioxobutan-2-yl)-2H-quinoline-1-carboxylate?
ethyl 2-(1-ethoxy-1,3-dioxobutan-2-yl)-2H-quinoline-1-carboxylate has a molecular weight of 331.37 g/mol, XLogP of 2.81, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-(1-ethoxy-1,3-dioxobutan-2-yl)-2H-quinoline-1-carboxylate is sourced from PubChem (CID 101357710), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).