methyl 6-chloro-4-[2-(3,5-dimethoxyanilino)-2-oxoethoxy]quinoline-2-carboxylate

C21H19ClN2O6 — CID 53113162

IUPACmethyl 6-chloro-4-[2-(3,5-dimethoxyanilino)-2-oxoethoxy]quinoline-2-carboxylate
SMILESCOC(=O)c1cc(OCC(=O)Nc2cc(OC)cc(OC)c2)c2cc(Cl)ccc2n1
InChIInChI=1S/C21H19ClN2O6/c1-27-14-7-13(8-15(9-14)28-2)23-20(25)11-30-19-10-18(21(26)29-3)24-17-5-4-12(22)6-16(17)19/h4-10H,11H2,1-3H3,(H,23,25)
InChIKeyHJKCYIDVHZEFSH-UHFFFAOYSA-N
MW430.84 g/mol
LogP3.71
Rot. Bonds7

About methyl 6-chloro-4-[2-(3,5-dimethoxyanilino)-2-oxoethoxy]quinoline-2-carboxylate

methyl 6-chloro-4-[2-(3,5-dimethoxyanilino)-2-oxoethoxy]quinoline-2-carboxylate (PubChem CID 53113162) has the molecular formula C21H19ClN2O6 and a molecular weight of 430.84 g/mol. Its IUPAC name is methyl 6-chloro-4-[2-(3,5-dimethoxyanilino)-2-oxoethoxy]quinoline-2-carboxylate.

Molecular Properties

Compound Namemethyl 6-chloro-4-[2-(3,5-dimethoxyanilino)-2-oxoethoxy]quinoline-2-carboxylate
PubChem CID53113162
Molecular FormulaC21H19ClN2O6
Molecular Weight430.84 g/mol
Exact Mass430.09
IUPAC Namemethyl 6-chloro-4-[2-(3,5-dimethoxyanilino)-2-oxoethoxy]quinoline-2-carboxylate
SMILESCOC(=O)c1cc(OCC(=O)Nc2cc(OC)cc(OC)c2)c2cc(Cl)ccc2n1
InChIInChI=1S/C21H19ClN2O6/c1-27-14-7-13(8-15(9-14)28-2)23-20(25)11-30-19-10-18(21(26)29-3)24-17-5-4-12(22)6-16(17)19/h4-10H,11H2,1-3H3,(H,23,25)
InChIKeyHJKCYIDVHZEFSH-UHFFFAOYSA-N
XLogP3.71
TPSA95.98 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500430.84
LogP ≤ 53.71
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Related Compounds

methyl 6-chloro-4-[2-(3-methoxyanilino)-2-oxoethoxy]quinoline-2-carboxylate
CID 53113143
methyl 4-[2-(3,5-dimethoxyanilino)-2-oxoethoxy]-6-methoxyquinoline-2-carboxylate
CID 53113052
methyl 4-[2-(3,5-dimethoxyanilino)-2-oxoethoxy]-6-methylquinoline-2-carboxylate
CID 53112999
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-(3-chloroanilino)-2-oxoethoxy]-6,7-dimethoxyquinoline-2-carboxylate
CID 53002397
methyl 6-chloro-4-[2-(cyclohexylamino)-2-oxoethoxy]quinoline-2-carboxylate
CID 53113141
ethyl 4-[2-(4-bromoanilino)-2-oxoethoxy]-6-chloroquinoline-2-carboxylate
CID 22425199
methyl 4-[2-(4-chloro-2-fluoroanilino)-2-oxoethoxy]-6,7-dimethoxyquinoline-2-carboxylate
CID 53113209
methyl 4-[2-(3-chloro-4-methylanilino)-2-oxoethoxy]-6-methylquinoline-2-carboxylate
CID 53112980
methyl 4-[2-(3,4-dimethylanilino)-2-oxoethoxy]-6-fluoroquinoline-2-carboxylate
CID 53113086
methyl 4-[2-(4-bromoanilino)-2-oxoethoxy]-6-methylquinoline-2-carboxylate
CID 53002897

Frequently Asked Questions

What is the IUPAC name of methyl 6-chloro-4-[2-(3,5-dimethoxyanilino)-2-oxoethoxy]quinoline-2-carboxylate?
The IUPAC name of methyl 6-chloro-4-[2-(3,5-dimethoxyanilino)-2-oxoethoxy]quinoline-2-carboxylate (CID 53113162) is methyl 6-chloro-4-[2-(3,5-dimethoxyanilino)-2-oxoethoxy]quinoline-2-carboxylate.
What is the SMILES notation for methyl 6-chloro-4-[2-(3,5-dimethoxyanilino)-2-oxoethoxy]quinoline-2-carboxylate?
The canonical SMILES for methyl 6-chloro-4-[2-(3,5-dimethoxyanilino)-2-oxoethoxy]quinoline-2-carboxylate is COC(=O)c1cc(OCC(=O)Nc2cc(OC)cc(OC)c2)c2cc(Cl)ccc2n1.
What is the InChIKey of methyl 6-chloro-4-[2-(3,5-dimethoxyanilino)-2-oxoethoxy]quinoline-2-carboxylate?
The InChIKey is HJKCYIDVHZEFSH-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H19ClN2O6/c1-27-14-7-13(8-15(9-14)28-2)23-20(25)11-30-19-10-18(21(26)29-3)24-17-5-4-12(22)6-16(17)19/h4-10H,11H2,1-3H3,(H,23,25).
What are the key properties of methyl 6-chloro-4-[2-(3,5-dimethoxyanilino)-2-oxoethoxy]quinoline-2-carboxylate?
methyl 6-chloro-4-[2-(3,5-dimethoxyanilino)-2-oxoethoxy]quinoline-2-carboxylate has a molecular weight of 430.84 g/mol, XLogP of 3.71, 7 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 6-chloro-4-[2-(3,5-dimethoxyanilino)-2-oxoethoxy]quinoline-2-carboxylate is sourced from PubChem (CID 53113162), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).