6-O-ethyl 2-O-methyl 3-benzoyl-4-oxo-1H-quinoline-2,6-dicarboxylate

C21H17NO6 — CID 1208018

IUPAC6-O-ethyl 2-O-methyl 3-benzoyl-4-oxo-1H-quinoline-2,6-dicarboxylate
SMILESCCOC(=O)c1ccc2[nH]c(C(=O)OC)c(C(=O)c3ccccc3)c(=O)c2c1
InChIInChI=1S/C21H17NO6/c1-3-28-20(25)13-9-10-15-14(11-13)19(24)16(17(22-15)21(26)27-2)18(23)12-7-5-4-6-8-12/h4-11H,3H2,1-2H3,(H,22,24)
InChIKeyDGEKLBIYUJIKFO-UHFFFAOYSA-N
MW379.37 g/mol
LogP2.72
Rot. Bonds5

About 6-O-ethyl 2-O-methyl 3-benzoyl-4-oxo-1H-quinoline-2,6-dicarboxylate

6-O-ethyl 2-O-methyl 3-benzoyl-4-oxo-1H-quinoline-2,6-dicarboxylate (PubChem CID 1208018) has the molecular formula C21H17NO6 and a molecular weight of 379.37 g/mol. Its IUPAC name is 6-O-ethyl 2-O-methyl 3-benzoyl-4-oxo-1H-quinoline-2,6-dicarboxylate.

Molecular Properties

Compound Name6-O-ethyl 2-O-methyl 3-benzoyl-4-oxo-1H-quinoline-2,6-dicarboxylate
PubChem CID1208018
Molecular FormulaC21H17NO6
Molecular Weight379.37 g/mol
Exact Mass379.11
IUPAC Name6-O-ethyl 2-O-methyl 3-benzoyl-4-oxo-1H-quinoline-2,6-dicarboxylate
SMILESCCOC(=O)c1ccc2[nH]c(C(=O)OC)c(C(=O)c3ccccc3)c(=O)c2c1
InChIInChI=1S/C21H17NO6/c1-3-28-20(25)13-9-10-15-14(11-13)19(24)16(17(22-15)21(26)27-2)18(23)12-7-5-4-6-8-12/h4-11H,3H2,1-2H3,(H,22,24)
InChIKeyDGEKLBIYUJIKFO-UHFFFAOYSA-N
XLogP2.72
TPSA102.53 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500379.37
LogP ≤ 52.72
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze 6-O-ethyl 2-O-methyl 3-benzoyl-4-oxo-1H-quinoline-2,6-dicarboxylate with MolForge

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Launch Full Analysis

Related Compounds

ethyl 3-benzoyl-1H-indole-5-carboxylate
CID 10589798
ethyl 3-ethyl-2-methyl-4-oxo-1H-quinoline-6-carboxylate
CID 927791
methyl 3-propanoyl-1H-indole-2-carboxylate
CID 23245117
ethyl 4-methyl-2-oxo-1H-quinoline-6-carboxylate
CID 7453721
ethyl 3-[[benzyl(methyl)amino]methyl]-2-methyl-4-oxo-1H-quinoline-6-carboxylate
CID 1190137
2-O-ethyl 3-O-methyl 5-fluoro-1H-indole-2,3-dicarboxylate
CID 138980470
ethyl 3-bromo-9-oxo-4H-furo[3,2-b]quinoline-7-carboxylate
CID 135017692
2-(5-ethoxycarbonyl-2-methyl-1H-indol-3-yl)acetic acid
CID 21191839
ethyl 2-methyl-3-(sulfanylmethoxy)-1H-indole-5-carboxylate
CID 57004484
ethyl 3-benzamido-5-methyl-1H-indole-2-carboxylate
CID 100981715
ethyl 5,8-dimethyl-9H-carbazole-3-carboxylate
CID 165353814
ethyl 3,6-dimethyl-4-oxo-1H-quinoline-2-carboxylate
CID 19603453

Frequently Asked Questions

What is the IUPAC name of 6-O-ethyl 2-O-methyl 3-benzoyl-4-oxo-1H-quinoline-2,6-dicarboxylate?
The IUPAC name of 6-O-ethyl 2-O-methyl 3-benzoyl-4-oxo-1H-quinoline-2,6-dicarboxylate (CID 1208018) is 6-O-ethyl 2-O-methyl 3-benzoyl-4-oxo-1H-quinoline-2,6-dicarboxylate.
What is the SMILES notation for 6-O-ethyl 2-O-methyl 3-benzoyl-4-oxo-1H-quinoline-2,6-dicarboxylate?
The canonical SMILES for 6-O-ethyl 2-O-methyl 3-benzoyl-4-oxo-1H-quinoline-2,6-dicarboxylate is CCOC(=O)c1ccc2[nH]c(C(=O)OC)c(C(=O)c3ccccc3)c(=O)c2c1.
What is the InChIKey of 6-O-ethyl 2-O-methyl 3-benzoyl-4-oxo-1H-quinoline-2,6-dicarboxylate?
The InChIKey is DGEKLBIYUJIKFO-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H17NO6/c1-3-28-20(25)13-9-10-15-14(11-13)19(24)16(17(22-15)21(26)27-2)18(23)12-7-5-4-6-8-12/h4-11H,3H2,1-2H3,(H,22,24).
What are the key properties of 6-O-ethyl 2-O-methyl 3-benzoyl-4-oxo-1H-quinoline-2,6-dicarboxylate?
6-O-ethyl 2-O-methyl 3-benzoyl-4-oxo-1H-quinoline-2,6-dicarboxylate has a molecular weight of 379.37 g/mol, XLogP of 2.72, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 6-O-ethyl 2-O-methyl 3-benzoyl-4-oxo-1H-quinoline-2,6-dicarboxylate is sourced from PubChem (CID 1208018), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).