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

C21H18ClFN2O6 — CID 53113209

IUPACmethyl 4-[2-(4-chloro-2-fluoroanilino)-2-oxoethoxy]-6,7-dimethoxyquinoline-2-carboxylate
SMILESCOC(=O)c1cc(OCC(=O)Nc2ccc(Cl)cc2F)c2cc(OC)c(OC)cc2n1
InChIInChI=1S/C21H18ClFN2O6/c1-28-18-7-12-15(8-19(18)29-2)24-16(21(27)30-3)9-17(12)31-10-20(26)25-14-5-4-11(22)6-13(14)23/h4-9H,10H2,1-3H3,(H,25,26)
InChIKeyPSXWVVOQDAUWTI-UHFFFAOYSA-N
MW448.83 g/mol
LogP3.85
Rot. Bonds7

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

methyl 4-[2-(4-chloro-2-fluoroanilino)-2-oxoethoxy]-6,7-dimethoxyquinoline-2-carboxylate (PubChem CID 53113209) has the molecular formula C21H18ClFN2O6 and a molecular weight of 448.83 g/mol. Its IUPAC name is methyl 4-[2-(4-chloro-2-fluoroanilino)-2-oxoethoxy]-6,7-dimethoxyquinoline-2-carboxylate.

Molecular Properties

Compound Namemethyl 4-[2-(4-chloro-2-fluoroanilino)-2-oxoethoxy]-6,7-dimethoxyquinoline-2-carboxylate
PubChem CID53113209
Molecular FormulaC21H18ClFN2O6
Molecular Weight448.83 g/mol
Exact Mass448.08
IUPAC Namemethyl 4-[2-(4-chloro-2-fluoroanilino)-2-oxoethoxy]-6,7-dimethoxyquinoline-2-carboxylate
SMILESCOC(=O)c1cc(OCC(=O)Nc2ccc(Cl)cc2F)c2cc(OC)c(OC)cc2n1
InChIInChI=1S/C21H18ClFN2O6/c1-28-18-7-12-15(8-19(18)29-2)24-16(21(27)30-3)9-17(12)31-10-20(26)25-14-5-4-11(22)6-13(14)23/h4-9H,10H2,1-3H3,(H,25,26)
InChIKeyPSXWVVOQDAUWTI-UHFFFAOYSA-N
XLogP3.85
TPSA95.98 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500448.83
LogP ≤ 53.85
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Analyze methyl 4-[2-(4-chloro-2-fluoroanilino)-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-(3-chloro-2-methylanilino)-2-oxoethoxy]-6,7-dimethoxyquinoline-2-carboxylate
CID 53113217
methyl 6-chloro-4-[2-(2-methylanilino)-2-oxoethoxy]quinoline-2-carboxylate
CID 53113151
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-(cyclohexylamino)-2-oxoethoxy]quinoline-2-carboxylate
CID 53113141
N-(4-chloro-2-fluorophenyl)-2-(2-fluorophenoxy)acetamide
CID 7961385
[2-(4-chloro-2-fluoroanilino)-2-oxoethyl] 5-chloro-2-methoxybenzoate
CID 7582401
methyl 4-[2-(3,4-dimethylanilino)-2-oxoethoxy]-6-fluoroquinoline-2-carboxylate
CID 53113086
methyl 4-[2-(2,6-dimethylanilino)-2-oxoethoxy]-6-fluoroquinoline-2-carboxylate
CID 53113099
[2-(4-chloro-2-fluoroanilino)-2-oxoethyl] 2,4-dimethoxybenzoate
CID 2356553
2-(4-chloro-2-methylphenoxy)-N-(2,4-difluorophenyl)acetamide
CID 3945608

Frequently Asked Questions

What is the IUPAC name of methyl 4-[2-(4-chloro-2-fluoroanilino)-2-oxoethoxy]-6,7-dimethoxyquinoline-2-carboxylate?
The IUPAC name of methyl 4-[2-(4-chloro-2-fluoroanilino)-2-oxoethoxy]-6,7-dimethoxyquinoline-2-carboxylate (CID 53113209) is methyl 4-[2-(4-chloro-2-fluoroanilino)-2-oxoethoxy]-6,7-dimethoxyquinoline-2-carboxylate.
What is the SMILES notation for methyl 4-[2-(4-chloro-2-fluoroanilino)-2-oxoethoxy]-6,7-dimethoxyquinoline-2-carboxylate?
The canonical SMILES for methyl 4-[2-(4-chloro-2-fluoroanilino)-2-oxoethoxy]-6,7-dimethoxyquinoline-2-carboxylate is COC(=O)c1cc(OCC(=O)Nc2ccc(Cl)cc2F)c2cc(OC)c(OC)cc2n1.
What is the InChIKey of methyl 4-[2-(4-chloro-2-fluoroanilino)-2-oxoethoxy]-6,7-dimethoxyquinoline-2-carboxylate?
The InChIKey is PSXWVVOQDAUWTI-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H18ClFN2O6/c1-28-18-7-12-15(8-19(18)29-2)24-16(21(27)30-3)9-17(12)31-10-20(26)25-14-5-4-11(22)6-13(14)23/h4-9H,10H2,1-3H3,(H,25,26).
What are the key properties of methyl 4-[2-(4-chloro-2-fluoroanilino)-2-oxoethoxy]-6,7-dimethoxyquinoline-2-carboxylate?
methyl 4-[2-(4-chloro-2-fluoroanilino)-2-oxoethoxy]-6,7-dimethoxyquinoline-2-carboxylate has a molecular weight of 448.83 g/mol, XLogP of 3.85, 7 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-[2-(4-chloro-2-fluoroanilino)-2-oxoethoxy]-6,7-dimethoxyquinoline-2-carboxylate is sourced from PubChem (CID 53113209), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).