methyl 4-[2-(3-chloro-2-methylanilino)-2-oxoethoxy]-6,7-dimethoxyquinoline-2-carboxylate

C22H21ClN2O6 — CID 53113217

IUPACmethyl 4-[2-(3-chloro-2-methylanilino)-2-oxoethoxy]-6,7-dimethoxyquinoline-2-carboxylate
SMILESCOC(=O)c1cc(OCC(=O)Nc2cccc(Cl)c2C)c2cc(OC)c(OC)cc2n1
InChIInChI=1S/C22H21ClN2O6/c1-12-14(23)6-5-7-15(12)25-21(26)11-31-18-10-17(22(27)30-4)24-16-9-20(29-3)19(28-2)8-13(16)18/h5-10H,11H2,1-4H3,(H,25,26)
InChIKeyLWRPJBDYCKVIBW-UHFFFAOYSA-N
MW444.87 g/mol
LogP4.02
Rot. Bonds7

About methyl 4-[2-(3-chloro-2-methylanilino)-2-oxoethoxy]-6,7-dimethoxyquinoline-2-carboxylate

methyl 4-[2-(3-chloro-2-methylanilino)-2-oxoethoxy]-6,7-dimethoxyquinoline-2-carboxylate (PubChem CID 53113217) has the molecular formula C22H21ClN2O6 and a molecular weight of 444.87 g/mol. Its IUPAC name is methyl 4-[2-(3-chloro-2-methylanilino)-2-oxoethoxy]-6,7-dimethoxyquinoline-2-carboxylate.

Molecular Properties

Compound Namemethyl 4-[2-(3-chloro-2-methylanilino)-2-oxoethoxy]-6,7-dimethoxyquinoline-2-carboxylate
PubChem CID53113217
Molecular FormulaC22H21ClN2O6
Molecular Weight444.87 g/mol
Exact Mass444.11
IUPAC Namemethyl 4-[2-(3-chloro-2-methylanilino)-2-oxoethoxy]-6,7-dimethoxyquinoline-2-carboxylate
SMILESCOC(=O)c1cc(OCC(=O)Nc2cccc(Cl)c2C)c2cc(OC)c(OC)cc2n1
InChIInChI=1S/C22H21ClN2O6/c1-12-14(23)6-5-7-15(12)25-21(26)11-31-18-10-17(22(27)30-4)24-16-9-20(29-3)19(28-2)8-13(16)18/h5-10H,11H2,1-4H3,(H,25,26)
InChIKeyLWRPJBDYCKVIBW-UHFFFAOYSA-N
XLogP4.02
TPSA95.98 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500444.87
LogP ≤ 54.02
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Analyze methyl 4-[2-(3-chloro-2-methylanilino)-2-oxoethoxy]-6,7-dimethoxyquinoline-2-carboxylate with MolForge

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Related Compounds

methyl 4-[2-(3-chloroanilino)-2-oxoethoxy]-6,7-dimethoxyquinoline-2-carboxylate
CID 53002397
methyl 4-[2-(4-chloro-2-fluoroanilino)-2-oxoethoxy]-6,7-dimethoxyquinoline-2-carboxylate
CID 53113209
methyl 6-chloro-4-[2-(2-methylanilino)-2-oxoethoxy]quinoline-2-carboxylate
CID 53113151
[2-(3-chloro-2-methylanilino)-2-oxoethyl] 3-chloro-4,5-dimethoxybenzoate
CID 7681361
N-(3-chloro-2-methylphenyl)-2-(5-formyl-2-methoxyphenoxy)acetamide
CID 28913395
methyl 6-chloro-4-[2-(3-methoxyanilino)-2-oxoethoxy]quinoline-2-carboxylate
CID 53113143
N-(3-chloro-2-methylphenyl)-2-(2,6-dimethylphenoxy)acetamide
CID 835994
N-(3-chloro-2-methylphenyl)-2-quinolin-8-yloxyacetamide
CID 99839855
methyl 6-chloro-4-[2-(3,5-dimethoxyanilino)-2-oxoethoxy]quinoline-2-carboxylate
CID 53113162
methyl 4-[2-(2,6-dimethylanilino)-2-oxoethoxy]-6-fluoroquinoline-2-carboxylate
CID 53113099
N-(3-chloro-2-methylphenyl)-2-(3,5-dimethylphenoxy)acetamide
CID 679560
[2-(3-chloro-2-methylanilino)-2-oxoethyl] 4-amino-5-chloro-2-methoxybenzoate
CID 2570624

Frequently Asked Questions

What is the IUPAC name of methyl 4-[2-(3-chloro-2-methylanilino)-2-oxoethoxy]-6,7-dimethoxyquinoline-2-carboxylate?
The IUPAC name of methyl 4-[2-(3-chloro-2-methylanilino)-2-oxoethoxy]-6,7-dimethoxyquinoline-2-carboxylate (CID 53113217) is methyl 4-[2-(3-chloro-2-methylanilino)-2-oxoethoxy]-6,7-dimethoxyquinoline-2-carboxylate.
What is the SMILES notation for methyl 4-[2-(3-chloro-2-methylanilino)-2-oxoethoxy]-6,7-dimethoxyquinoline-2-carboxylate?
The canonical SMILES for methyl 4-[2-(3-chloro-2-methylanilino)-2-oxoethoxy]-6,7-dimethoxyquinoline-2-carboxylate is COC(=O)c1cc(OCC(=O)Nc2cccc(Cl)c2C)c2cc(OC)c(OC)cc2n1.
What is the InChIKey of methyl 4-[2-(3-chloro-2-methylanilino)-2-oxoethoxy]-6,7-dimethoxyquinoline-2-carboxylate?
The InChIKey is LWRPJBDYCKVIBW-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H21ClN2O6/c1-12-14(23)6-5-7-15(12)25-21(26)11-31-18-10-17(22(27)30-4)24-16-9-20(29-3)19(28-2)8-13(16)18/h5-10H,11H2,1-4H3,(H,25,26).
What are the key properties of methyl 4-[2-(3-chloro-2-methylanilino)-2-oxoethoxy]-6,7-dimethoxyquinoline-2-carboxylate?
methyl 4-[2-(3-chloro-2-methylanilino)-2-oxoethoxy]-6,7-dimethoxyquinoline-2-carboxylate has a molecular weight of 444.87 g/mol, XLogP of 4.02, 7 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-[2-(3-chloro-2-methylanilino)-2-oxoethoxy]-6,7-dimethoxyquinoline-2-carboxylate is sourced from PubChem (CID 53113217), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).