ethyl 4-chloro-2-methyl-3-(3-oxobutyl)quinoline-6-carboxylate

C17H18ClNO3 — CID 790303

IUPACethyl 4-chloro-2-methyl-3-(3-oxobutyl)quinoline-6-carboxylate
SMILESCCOC(=O)c1ccc2nc(C)c(CCC(C)=O)c(Cl)c2c1
InChIInChI=1S/C17H18ClNO3/c1-4-22-17(21)12-6-8-15-14(9-12)16(18)13(11(3)19-15)7-5-10(2)20/h6,8-9H,4-5,7H2,1-3H3
InChIKeyCQYKIJOFDOXRHR-UHFFFAOYSA-N
MW319.79 g/mol
LogP3.89
Rot. Bonds5

About ethyl 4-chloro-2-methyl-3-(3-oxobutyl)quinoline-6-carboxylate

ethyl 4-chloro-2-methyl-3-(3-oxobutyl)quinoline-6-carboxylate (PubChem CID 790303) has the molecular formula C17H18ClNO3 and a molecular weight of 319.79 g/mol. Its IUPAC name is ethyl 4-chloro-2-methyl-3-(3-oxobutyl)quinoline-6-carboxylate.

Molecular Properties

Compound Nameethyl 4-chloro-2-methyl-3-(3-oxobutyl)quinoline-6-carboxylate
PubChem CID790303
Molecular FormulaC17H18ClNO3
Molecular Weight319.79 g/mol
Exact Mass319.10
IUPAC Nameethyl 4-chloro-2-methyl-3-(3-oxobutyl)quinoline-6-carboxylate
SMILESCCOC(=O)c1ccc2nc(C)c(CCC(C)=O)c(Cl)c2c1
InChIInChI=1S/C17H18ClNO3/c1-4-22-17(21)12-6-8-15-14(9-12)16(18)13(11(3)19-15)7-5-10(2)20/h6,8-9H,4-5,7H2,1-3H3
InChIKeyCQYKIJOFDOXRHR-UHFFFAOYSA-N
XLogP3.89
TPSA56.26 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500319.79
LogP ≤ 53.89
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of ethyl 4-chloro-2-methyl-3-(3-oxobutyl)quinoline-6-carboxylate?
The IUPAC name of ethyl 4-chloro-2-methyl-3-(3-oxobutyl)quinoline-6-carboxylate (CID 790303) is ethyl 4-chloro-2-methyl-3-(3-oxobutyl)quinoline-6-carboxylate.
What is the SMILES notation for ethyl 4-chloro-2-methyl-3-(3-oxobutyl)quinoline-6-carboxylate?
The canonical SMILES for ethyl 4-chloro-2-methyl-3-(3-oxobutyl)quinoline-6-carboxylate is CCOC(=O)c1ccc2nc(C)c(CCC(C)=O)c(Cl)c2c1.
What is the InChIKey of ethyl 4-chloro-2-methyl-3-(3-oxobutyl)quinoline-6-carboxylate?
The InChIKey is CQYKIJOFDOXRHR-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H18ClNO3/c1-4-22-17(21)12-6-8-15-14(9-12)16(18)13(11(3)19-15)7-5-10(2)20/h6,8-9H,4-5,7H2,1-3H3.
What are the key properties of ethyl 4-chloro-2-methyl-3-(3-oxobutyl)quinoline-6-carboxylate?
ethyl 4-chloro-2-methyl-3-(3-oxobutyl)quinoline-6-carboxylate has a molecular weight of 319.79 g/mol, XLogP of 3.89, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4-chloro-2-methyl-3-(3-oxobutyl)quinoline-6-carboxylate is sourced from PubChem (CID 790303), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).