methyl 4-[2-(3-chloro-4-methylanilino)-2-oxoethoxy]-6-methylquinoline-2-carboxylate

C21H19ClN2O4 — CID 53112980

IUPACmethyl 4-[2-(3-chloro-4-methylanilino)-2-oxoethoxy]-6-methylquinoline-2-carboxylate
SMILESCOC(=O)c1cc(OCC(=O)Nc2ccc(C)c(Cl)c2)c2cc(C)ccc2n1
InChIInChI=1S/C21H19ClN2O4/c1-12-4-7-17-15(8-12)19(10-18(24-17)21(26)27-3)28-11-20(25)23-14-6-5-13(2)16(22)9-14/h4-10H,11H2,1-3H3,(H,23,25)
InChIKeyYTPGIBBGZVMSRU-UHFFFAOYSA-N
MW398.85 g/mol
LogP4.31
Rot. Bonds5

About methyl 4-[2-(3-chloro-4-methylanilino)-2-oxoethoxy]-6-methylquinoline-2-carboxylate

methyl 4-[2-(3-chloro-4-methylanilino)-2-oxoethoxy]-6-methylquinoline-2-carboxylate (PubChem CID 53112980) has the molecular formula C21H19ClN2O4 and a molecular weight of 398.85 g/mol. Its IUPAC name is methyl 4-[2-(3-chloro-4-methylanilino)-2-oxoethoxy]-6-methylquinoline-2-carboxylate.

Molecular Properties

Compound Namemethyl 4-[2-(3-chloro-4-methylanilino)-2-oxoethoxy]-6-methylquinoline-2-carboxylate
PubChem CID53112980
Molecular FormulaC21H19ClN2O4
Molecular Weight398.85 g/mol
Exact Mass398.10
IUPAC Namemethyl 4-[2-(3-chloro-4-methylanilino)-2-oxoethoxy]-6-methylquinoline-2-carboxylate
SMILESCOC(=O)c1cc(OCC(=O)Nc2ccc(C)c(Cl)c2)c2cc(C)ccc2n1
InChIInChI=1S/C21H19ClN2O4/c1-12-4-7-17-15(8-12)19(10-18(24-17)21(26)27-3)28-11-20(25)23-14-6-5-13(2)16(22)9-14/h4-10H,11H2,1-3H3,(H,23,25)
InChIKeyYTPGIBBGZVMSRU-UHFFFAOYSA-N
XLogP4.31
TPSA77.52 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500398.85
LogP ≤ 54.31
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

methyl 4-[2-(4-bromoanilino)-2-oxoethoxy]-6-methylquinoline-2-carboxylate
CID 53002897
methyl 4-[2-(3,5-dimethoxyanilino)-2-oxoethoxy]-6-methylquinoline-2-carboxylate
CID 53112999
methyl 4-[2-(3,4-dimethylanilino)-2-oxoethoxy]-6-fluoroquinoline-2-carboxylate
CID 53113086
methyl 6-methyl-4-[2-(3-methylsulfanylanilino)-2-oxoethoxy]quinoline-2-carboxylate
CID 53113000
methyl 4-ethoxy-6-methylquinoline-2-carboxylate
CID 102941885
methyl 6-chloro-4-[2-(3,5-dimethoxyanilino)-2-oxoethoxy]quinoline-2-carboxylate
CID 53113162
methyl 6-chloro-4-[2-(3-methoxyanilino)-2-oxoethoxy]quinoline-2-carboxylate
CID 53113143
methyl 6-chloro-4-[2-(2-methylanilino)-2-oxoethoxy]quinoline-2-carboxylate
CID 53113151
methyl 4-[2-(4-methoxyanilino)-2-oxoethoxy]quinoline-2-carboxylate
CID 53112938
methyl 4-[2-[(4-methoxyphenyl)methylamino]-2-oxoethoxy]-6-methylquinoline-2-carboxylate
CID 53043317
methyl 4-[2-(3,5-dimethoxyanilino)-2-oxoethoxy]-6-methoxyquinoline-2-carboxylate
CID 53113052
ethyl 4-[2-(3-chloro-4-methylanilino)-2-oxoethoxy]-2-phenylquinoline-6-carboxylate
CID 46298757

Frequently Asked Questions

What is the IUPAC name of methyl 4-[2-(3-chloro-4-methylanilino)-2-oxoethoxy]-6-methylquinoline-2-carboxylate?
The IUPAC name of methyl 4-[2-(3-chloro-4-methylanilino)-2-oxoethoxy]-6-methylquinoline-2-carboxylate (CID 53112980) is methyl 4-[2-(3-chloro-4-methylanilino)-2-oxoethoxy]-6-methylquinoline-2-carboxylate.
What is the SMILES notation for methyl 4-[2-(3-chloro-4-methylanilino)-2-oxoethoxy]-6-methylquinoline-2-carboxylate?
The canonical SMILES for methyl 4-[2-(3-chloro-4-methylanilino)-2-oxoethoxy]-6-methylquinoline-2-carboxylate is COC(=O)c1cc(OCC(=O)Nc2ccc(C)c(Cl)c2)c2cc(C)ccc2n1.
What is the InChIKey of methyl 4-[2-(3-chloro-4-methylanilino)-2-oxoethoxy]-6-methylquinoline-2-carboxylate?
The InChIKey is YTPGIBBGZVMSRU-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H19ClN2O4/c1-12-4-7-17-15(8-12)19(10-18(24-17)21(26)27-3)28-11-20(25)23-14-6-5-13(2)16(22)9-14/h4-10H,11H2,1-3H3,(H,23,25).
What are the key properties of methyl 4-[2-(3-chloro-4-methylanilino)-2-oxoethoxy]-6-methylquinoline-2-carboxylate?
methyl 4-[2-(3-chloro-4-methylanilino)-2-oxoethoxy]-6-methylquinoline-2-carboxylate has a molecular weight of 398.85 g/mol, XLogP of 4.31, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-[2-(3-chloro-4-methylanilino)-2-oxoethoxy]-6-methylquinoline-2-carboxylate is sourced from PubChem (CID 53112980), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).