ethyl 2-methyl-4-oxo-3-(3-oxobutyl)-1H-quinoline-6-carboxylate

C17H19NO4 — CID 868130

IUPACethyl 2-methyl-4-oxo-3-(3-oxobutyl)-1H-quinoline-6-carboxylate
SMILESCCOC(=O)c1ccc2[nH]c(C)c(CCC(C)=O)c(=O)c2c1
InChIInChI=1S/C17H19NO4/c1-4-22-17(21)12-6-8-15-14(9-12)16(20)13(11(3)18-15)7-5-10(2)19/h6,8-9H,4-5,7H2,1-3H3,(H,18,20)
InChIKeyOWYXFRRSVGLPGC-UHFFFAOYSA-N
MW301.34 g/mol
LogP2.53
Rot. Bonds5

About ethyl 2-methyl-4-oxo-3-(3-oxobutyl)-1H-quinoline-6-carboxylate

ethyl 2-methyl-4-oxo-3-(3-oxobutyl)-1H-quinoline-6-carboxylate (PubChem CID 868130) has the molecular formula C17H19NO4 and a molecular weight of 301.34 g/mol. Its IUPAC name is ethyl 2-methyl-4-oxo-3-(3-oxobutyl)-1H-quinoline-6-carboxylate.

Molecular Properties

Compound Nameethyl 2-methyl-4-oxo-3-(3-oxobutyl)-1H-quinoline-6-carboxylate
PubChem CID868130
Molecular FormulaC17H19NO4
Molecular Weight301.34 g/mol
Exact Mass301.13
IUPAC Nameethyl 2-methyl-4-oxo-3-(3-oxobutyl)-1H-quinoline-6-carboxylate
SMILESCCOC(=O)c1ccc2[nH]c(C)c(CCC(C)=O)c(=O)c2c1
InChIInChI=1S/C17H19NO4/c1-4-22-17(21)12-6-8-15-14(9-12)16(20)13(11(3)18-15)7-5-10(2)19/h6,8-9H,4-5,7H2,1-3H3,(H,18,20)
InChIKeyOWYXFRRSVGLPGC-UHFFFAOYSA-N
XLogP2.53
TPSA76.23 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500301.34
LogP ≤ 52.53
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of ethyl 2-methyl-4-oxo-3-(3-oxobutyl)-1H-quinoline-6-carboxylate?
The IUPAC name of ethyl 2-methyl-4-oxo-3-(3-oxobutyl)-1H-quinoline-6-carboxylate (CID 868130) is ethyl 2-methyl-4-oxo-3-(3-oxobutyl)-1H-quinoline-6-carboxylate.
What is the SMILES notation for ethyl 2-methyl-4-oxo-3-(3-oxobutyl)-1H-quinoline-6-carboxylate?
The canonical SMILES for ethyl 2-methyl-4-oxo-3-(3-oxobutyl)-1H-quinoline-6-carboxylate is CCOC(=O)c1ccc2[nH]c(C)c(CCC(C)=O)c(=O)c2c1.
What is the InChIKey of ethyl 2-methyl-4-oxo-3-(3-oxobutyl)-1H-quinoline-6-carboxylate?
The InChIKey is OWYXFRRSVGLPGC-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H19NO4/c1-4-22-17(21)12-6-8-15-14(9-12)16(20)13(11(3)18-15)7-5-10(2)19/h6,8-9H,4-5,7H2,1-3H3,(H,18,20).
What are the key properties of ethyl 2-methyl-4-oxo-3-(3-oxobutyl)-1H-quinoline-6-carboxylate?
ethyl 2-methyl-4-oxo-3-(3-oxobutyl)-1H-quinoline-6-carboxylate has a molecular weight of 301.34 g/mol, XLogP of 2.53, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-methyl-4-oxo-3-(3-oxobutyl)-1H-quinoline-6-carboxylate is sourced from PubChem (CID 868130), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).