2-O-[2-(4-chloro-2-methoxy-5-methylanilino)-2-oxoethyl] 4-O-ethyl 3,5-dimethyl-1H-pyrrole-2,4-dicarboxylate

C20H23ClN2O6 — CID 2441194

IUPAC2-O-[2-(4-chloro-2-methoxy-5-methylanilino)-2-oxoethyl] 4-O-ethyl 3,5-dimethyl-1H-pyrrole-2,4-dicarboxylate
SMILESCCOC(=O)c1c(C)[nH]c(C(=O)OCC(=O)Nc2cc(C)c(Cl)cc2OC)c1C
InChIInChI=1S/C20H23ClN2O6/c1-6-28-19(25)17-11(3)18(22-12(17)4)20(26)29-9-16(24)23-14-7-10(2)13(21)8-15(14)27-5/h7-8,22H,6,9H2,1-5H3,(H,23,24)
InChIKeyAJIHFXJWEMBHMJ-UHFFFAOYSA-N
MW422.87 g/mol
LogP3.57
Rot. Bonds7

About 2-O-[2-(4-chloro-2-methoxy-5-methylanilino)-2-oxoethyl] 4-O-ethyl 3,5-dimethyl-1H-pyrrole-2,4-dicarboxylate

2-O-[2-(4-chloro-2-methoxy-5-methylanilino)-2-oxoethyl] 4-O-ethyl 3,5-dimethyl-1H-pyrrole-2,4-dicarboxylate (PubChem CID 2441194) has the molecular formula C20H23ClN2O6 and a molecular weight of 422.87 g/mol. Its IUPAC name is 2-O-[2-(4-chloro-2-methoxy-5-methylanilino)-2-oxoethyl] 4-O-ethyl 3,5-dimethyl-1H-pyrrole-2,4-dicarboxylate.

Molecular Properties

Compound Name2-O-[2-(4-chloro-2-methoxy-5-methylanilino)-2-oxoethyl] 4-O-ethyl 3,5-dimethyl-1H-pyrrole-2,4-dicarboxylate
PubChem CID2441194
Molecular FormulaC20H23ClN2O6
Molecular Weight422.87 g/mol
Exact Mass422.12
IUPAC Name2-O-[2-(4-chloro-2-methoxy-5-methylanilino)-2-oxoethyl] 4-O-ethyl 3,5-dimethyl-1H-pyrrole-2,4-dicarboxylate
SMILESCCOC(=O)c1c(C)[nH]c(C(=O)OCC(=O)Nc2cc(C)c(Cl)cc2OC)c1C
InChIInChI=1S/C20H23ClN2O6/c1-6-28-19(25)17-11(3)18(22-12(17)4)20(26)29-9-16(24)23-14-7-10(2)13(21)8-15(14)27-5/h7-8,22H,6,9H2,1-5H3,(H,23,24)
InChIKeyAJIHFXJWEMBHMJ-UHFFFAOYSA-N
XLogP3.57
TPSA106.72 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500422.87
LogP ≤ 53.57
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Analyze 2-O-[2-(4-chloro-2-methoxy-5-methylanilino)-2-oxoethyl] 4-O-ethyl 3,5-dimethyl-1H-pyrrole-2,4-dicarboxylate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

2-O-[2-(3-chloro-4-methoxyanilino)-2-oxoethyl] 4-O-ethyl 3,5-dimethyl-1H-pyrrole-2,4-dicarboxylate
CID 2383061
4-O-ethyl 2-O-[2-(2-methoxy-5-methylanilino)-2-oxoethyl] 3,5-dimethyl-1H-pyrrole-2,4-dicarboxylate
CID 2418588
2-O-[2-(4-ethoxyanilino)-2-oxoethyl] 4-O-ethyl 3,5-dimethyl-1H-pyrrole-2,4-dicarboxylate
CID 2418592
2-O-[2-(4-chlorophenoxy)ethyl] 4-O-ethyl 3,5-dimethyl-1H-pyrrole-2,4-dicarboxylate
CID 2556524
4-O-ethyl 2-O-[2-oxo-2-(3-oxo-4H-1,4-benzoxazin-6-yl)ethyl] 3,5-dimethyl-1H-pyrrole-2,4-dicarboxylate
CID 2700849
2-O-[2-(5-chloro-2-methoxyanilino)-2-oxoethyl] 4-O-ethyl 3,5-dimethyl-1H-pyrrole-2,4-dicarboxylate
CID 2423177
4-O-ethyl 2-O-[1-(2-methoxyanilino)-1-oxopropan-2-yl] 3,5-dimethyl-1H-pyrrole-2,4-dicarboxylate
CID 6915456
2-O-ethyl 4-O-[2-[(4-methoxyphenyl)methylamino]-2-oxoethyl] 3,5-dimethyl-1H-pyrrole-2,4-dicarboxylate
CID 2601328
Ethyl 4-{2-[(2-methoxy-5-methylphenyl)carbamoyl]ethyl}-3,5-dimethyl-1H-pyrrole-2-carboxylate
CID 16031111
diethyl 5-[(E)-2-(4-methoxyphenyl)ethenyl]-3-methyl-1H-pyrrole-2,4-dicarboxylate
CID 76319104
Ethyl 4-[(2-methoxyphenyl)carbamoyl]-3,5-dimethyl-1H-pyrrole-2-carboxylate
CID 4340553
ethyl 4-[(2-methoxy-5-methylphenyl)carbamoyl]-3,5-dimethyl-1H-pyrrole-2-carboxylate
CID 20879047

Frequently Asked Questions

What is the IUPAC name of 2-O-[2-(4-chloro-2-methoxy-5-methylanilino)-2-oxoethyl] 4-O-ethyl 3,5-dimethyl-1H-pyrrole-2,4-dicarboxylate?
The IUPAC name of 2-O-[2-(4-chloro-2-methoxy-5-methylanilino)-2-oxoethyl] 4-O-ethyl 3,5-dimethyl-1H-pyrrole-2,4-dicarboxylate (CID 2441194) is 2-O-[2-(4-chloro-2-methoxy-5-methylanilino)-2-oxoethyl] 4-O-ethyl 3,5-dimethyl-1H-pyrrole-2,4-dicarboxylate.
What is the SMILES notation for 2-O-[2-(4-chloro-2-methoxy-5-methylanilino)-2-oxoethyl] 4-O-ethyl 3,5-dimethyl-1H-pyrrole-2,4-dicarboxylate?
The canonical SMILES for 2-O-[2-(4-chloro-2-methoxy-5-methylanilino)-2-oxoethyl] 4-O-ethyl 3,5-dimethyl-1H-pyrrole-2,4-dicarboxylate is CCOC(=O)c1c(C)[nH]c(C(=O)OCC(=O)Nc2cc(C)c(Cl)cc2OC)c1C.
What is the InChIKey of 2-O-[2-(4-chloro-2-methoxy-5-methylanilino)-2-oxoethyl] 4-O-ethyl 3,5-dimethyl-1H-pyrrole-2,4-dicarboxylate?
The InChIKey is AJIHFXJWEMBHMJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H23ClN2O6/c1-6-28-19(25)17-11(3)18(22-12(17)4)20(26)29-9-16(24)23-14-7-10(2)13(21)8-15(14)27-5/h7-8,22H,6,9H2,1-5H3,(H,23,24).
What are the key properties of 2-O-[2-(4-chloro-2-methoxy-5-methylanilino)-2-oxoethyl] 4-O-ethyl 3,5-dimethyl-1H-pyrrole-2,4-dicarboxylate?
2-O-[2-(4-chloro-2-methoxy-5-methylanilino)-2-oxoethyl] 4-O-ethyl 3,5-dimethyl-1H-pyrrole-2,4-dicarboxylate has a molecular weight of 422.87 g/mol, XLogP of 3.57, 7 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-O-[2-(4-chloro-2-methoxy-5-methylanilino)-2-oxoethyl] 4-O-ethyl 3,5-dimethyl-1H-pyrrole-2,4-dicarboxylate is sourced from PubChem (CID 2441194), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).