[2-oxo-2-(3,4,5-trimethoxyanilino)ethyl] 6-chloro-2-methylquinoline-3-carboxylate

C22H21ClN2O6 — CID 46676127

IUPAC[2-oxo-2-(3,4,5-trimethoxyanilino)ethyl] 6-chloro-2-methylquinoline-3-carboxylate
SMILESCOc1cc(NC(=O)COC(=O)c2cc3cc(Cl)ccc3nc2C)cc(OC)c1OC
InChIInChI=1S/C22H21ClN2O6/c1-12-16(8-13-7-14(23)5-6-17(13)24-12)22(27)31-11-20(26)25-15-9-18(28-2)21(30-4)19(10-15)29-3/h5-10H,11H2,1-4H3,(H,25,26)
InChIKeyJQMFIIFZDINRBI-UHFFFAOYSA-N
MW444.87 g/mol
LogP4.02
Rot. Bonds7

About [2-oxo-2-(3,4,5-trimethoxyanilino)ethyl] 6-chloro-2-methylquinoline-3-carboxylate

[2-oxo-2-(3,4,5-trimethoxyanilino)ethyl] 6-chloro-2-methylquinoline-3-carboxylate (PubChem CID 46676127) has the molecular formula C22H21ClN2O6 and a molecular weight of 444.87 g/mol. Its IUPAC name is [2-oxo-2-(3,4,5-trimethoxyanilino)ethyl] 6-chloro-2-methylquinoline-3-carboxylate.

Molecular Properties

Compound Name[2-oxo-2-(3,4,5-trimethoxyanilino)ethyl] 6-chloro-2-methylquinoline-3-carboxylate
PubChem CID46676127
Molecular FormulaC22H21ClN2O6
Molecular Weight444.87 g/mol
Exact Mass444.11
IUPAC Name[2-oxo-2-(3,4,5-trimethoxyanilino)ethyl] 6-chloro-2-methylquinoline-3-carboxylate
SMILESCOc1cc(NC(=O)COC(=O)c2cc3cc(Cl)ccc3nc2C)cc(OC)c1OC
InChIInChI=1S/C22H21ClN2O6/c1-12-16(8-13-7-14(23)5-6-17(13)24-12)22(27)31-11-20(26)25-15-9-18(28-2)21(30-4)19(10-15)29-3/h5-10H,11H2,1-4H3,(H,25,26)
InChIKeyJQMFIIFZDINRBI-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

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Related Compounds

[2-oxo-2-(3,4,5-trimethoxyanilino)ethyl] 2,5-dichlorobenzoate
CID 2487542
[2-(5-fluoro-2-methoxyphenyl)-2-oxoethyl] 6-chloro-2-methylquinoline-3-carboxylate
CID 46509531
[2-(2,4-dimethoxyanilino)-2-oxoethyl] 6-methoxy-2-methylquinoline-3-carboxylate
CID 46676241
[2-[(6-acetyl-1,3-benzodioxol-5-yl)amino]-2-oxoethyl] 6-chloro-2-methylquinoline-3-carboxylate
CID 37235013
[2-oxo-2-(3,4,5-trimethoxyanilino)ethyl] 5-chloro-3-methyl-1-benzofuran-2-carboxylate
CID 46818571
[2-(3,5-dichloroanilino)-2-oxoethyl] 5-chloro-2-methoxybenzoate
CID 7235662
[2-oxo-2-(3,4,5-trimethoxyanilino)ethyl] acetate
CID 1252029
[2-oxo-2-(3,4,5-trimethoxyanilino)ethyl] 2,4-dimethyl-1,3-thiazole-5-carboxylate
CID 16519534
[2-oxo-2-(3,4,5-trimethoxyanilino)ethyl] 2,5-dimethylfuran-3-carboxylate
CID 2584334
[2-oxo-2-(3,4,5-trimethoxyanilino)ethyl] 2-(4-chlorophenoxy)acetate
CID 35943053
[2-(4-acetamidoanilino)-2-oxoethyl] 5-chloro-2-methoxybenzoate
CID 2615045
[2-(3,5-dichloroanilino)-2-oxoethyl] 2-bromo-3,4,5-trimethoxybenzoate
CID 1191671

Frequently Asked Questions

What is the IUPAC name of [2-oxo-2-(3,4,5-trimethoxyanilino)ethyl] 6-chloro-2-methylquinoline-3-carboxylate?
The IUPAC name of [2-oxo-2-(3,4,5-trimethoxyanilino)ethyl] 6-chloro-2-methylquinoline-3-carboxylate (CID 46676127) is [2-oxo-2-(3,4,5-trimethoxyanilino)ethyl] 6-chloro-2-methylquinoline-3-carboxylate.
What is the SMILES notation for [2-oxo-2-(3,4,5-trimethoxyanilino)ethyl] 6-chloro-2-methylquinoline-3-carboxylate?
The canonical SMILES for [2-oxo-2-(3,4,5-trimethoxyanilino)ethyl] 6-chloro-2-methylquinoline-3-carboxylate is COc1cc(NC(=O)COC(=O)c2cc3cc(Cl)ccc3nc2C)cc(OC)c1OC.
What is the InChIKey of [2-oxo-2-(3,4,5-trimethoxyanilino)ethyl] 6-chloro-2-methylquinoline-3-carboxylate?
The InChIKey is JQMFIIFZDINRBI-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H21ClN2O6/c1-12-16(8-13-7-14(23)5-6-17(13)24-12)22(27)31-11-20(26)25-15-9-18(28-2)21(30-4)19(10-15)29-3/h5-10H,11H2,1-4H3,(H,25,26).
What are the key properties of [2-oxo-2-(3,4,5-trimethoxyanilino)ethyl] 6-chloro-2-methylquinoline-3-carboxylate?
[2-oxo-2-(3,4,5-trimethoxyanilino)ethyl] 6-chloro-2-methylquinoline-3-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 [2-oxo-2-(3,4,5-trimethoxyanilino)ethyl] 6-chloro-2-methylquinoline-3-carboxylate is sourced from PubChem (CID 46676127), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).