methyl 5-acetyl-2-[2-(5-chloro-2,4-dimethoxyanilino)-2-oxoethyl]-4-methyl-1H-pyrrole-3-carboxylate

C19H21ClN2O6 — CID 55407420

IUPACmethyl 5-acetyl-2-[2-(5-chloro-2,4-dimethoxyanilino)-2-oxoethyl]-4-methyl-1H-pyrrole-3-carboxylate
SMILESCOC(=O)c1c(CC(=O)Nc2cc(Cl)c(OC)cc2OC)[nH]c(C(C)=O)c1C
InChIInChI=1S/C19H21ClN2O6/c1-9-17(19(25)28-5)13(22-18(9)10(2)23)7-16(24)21-12-6-11(20)14(26-3)8-15(12)27-4/h6,8,22H,7H2,1-5H3,(H,21,24)
InChIKeyWCIDQCZSKDHMSY-UHFFFAOYSA-N
MW408.84 g/mol
LogP3.16
Rot. Bonds7

About methyl 5-acetyl-2-[2-(5-chloro-2,4-dimethoxyanilino)-2-oxoethyl]-4-methyl-1H-pyrrole-3-carboxylate

methyl 5-acetyl-2-[2-(5-chloro-2,4-dimethoxyanilino)-2-oxoethyl]-4-methyl-1H-pyrrole-3-carboxylate (PubChem CID 55407420) has the molecular formula C19H21ClN2O6 and a molecular weight of 408.84 g/mol. Its IUPAC name is methyl 5-acetyl-2-[2-(5-chloro-2,4-dimethoxyanilino)-2-oxoethyl]-4-methyl-1H-pyrrole-3-carboxylate.

Molecular Properties

Compound Namemethyl 5-acetyl-2-[2-(5-chloro-2,4-dimethoxyanilino)-2-oxoethyl]-4-methyl-1H-pyrrole-3-carboxylate
PubChem CID55407420
Molecular FormulaC19H21ClN2O6
Molecular Weight408.84 g/mol
Exact Mass408.11
IUPAC Namemethyl 5-acetyl-2-[2-(5-chloro-2,4-dimethoxyanilino)-2-oxoethyl]-4-methyl-1H-pyrrole-3-carboxylate
SMILESCOC(=O)c1c(CC(=O)Nc2cc(Cl)c(OC)cc2OC)[nH]c(C(C)=O)c1C
InChIInChI=1S/C19H21ClN2O6/c1-9-17(19(25)28-5)13(22-18(9)10(2)23)7-16(24)21-12-6-11(20)14(26-3)8-15(12)27-4/h6,8,22H,7H2,1-5H3,(H,21,24)
InChIKeyWCIDQCZSKDHMSY-UHFFFAOYSA-N
XLogP3.16
TPSA106.72 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500408.84
LogP ≤ 53.16
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Analyze methyl 5-acetyl-2-[2-(5-chloro-2,4-dimethoxyanilino)-2-oxoethyl]-4-methyl-1H-pyrrole-3-carboxylate with MolForge

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Related Compounds

methyl 5-acetyl-2-[2-(2-chloroanilino)-2-oxoethyl]-4-methyl-1H-pyrrole-3-carboxylate
CID 17445737
methyl 5-acetyl-2-[2-(2-fluoro-4-methylanilino)-2-oxoethyl]-4-methyl-1H-pyrrole-3-carboxylate
CID 51229788
methyl 5-acetyl-2-[2-(4-fluoroanilino)-2-oxoethyl]-4-methyl-1H-pyrrole-3-carboxylate
CID 17481500
methyl 5-acetyl-2-[2-(4-bromoanilino)-2-oxoethyl]-4-methyl-1H-pyrrole-3-carboxylate
CID 17476308
methyl 5-acetyl-2-[2-(2-cyclopentylsulfanylanilino)-2-oxoethyl]-4-methyl-1H-pyrrole-3-carboxylate
CID 55615291
methyl 5-acetyl-2-[2-[(2-benzyl-5-methylpyrazol-3-yl)amino]-2-oxoethyl]-4-methyl-1H-pyrrole-3-carboxylate
CID 55551838
2-amino-N-(5-chloro-2,4-dimethoxyphenyl)acetamide
CID 24690060
N-(5-chloro-2,4-dimethoxyphenyl)-2-methoxyacetamide
CID 836298
2-acetamido-N-(4-chloro-2,5-dimethoxyphenyl)acetamide
CID 110687101
methyl 5-acetyl-2-[2-[[2-[2-chloro-5-(trifluoromethyl)phenyl]-5-methylpyrazol-3-yl]amino]-2-oxoethyl]-4-methyl-1H-pyrrole-3-carboxylate
CID 71685534
3-O-[2-(5-chloro-2,4-dimethoxyanilino)-2-oxoethyl] 1-O-methyl benzene-1,3-dicarboxylate
CID 46860657
(2R)-1-(4-acetyl-3,5-dimethyl-1H-pyrrol-2-yl)-2-(5-chloro-2,4-dimethoxyanilino)propan-1-one
CID 8644875

Frequently Asked Questions

What is the IUPAC name of methyl 5-acetyl-2-[2-(5-chloro-2,4-dimethoxyanilino)-2-oxoethyl]-4-methyl-1H-pyrrole-3-carboxylate?
The IUPAC name of methyl 5-acetyl-2-[2-(5-chloro-2,4-dimethoxyanilino)-2-oxoethyl]-4-methyl-1H-pyrrole-3-carboxylate (CID 55407420) is methyl 5-acetyl-2-[2-(5-chloro-2,4-dimethoxyanilino)-2-oxoethyl]-4-methyl-1H-pyrrole-3-carboxylate.
What is the SMILES notation for methyl 5-acetyl-2-[2-(5-chloro-2,4-dimethoxyanilino)-2-oxoethyl]-4-methyl-1H-pyrrole-3-carboxylate?
The canonical SMILES for methyl 5-acetyl-2-[2-(5-chloro-2,4-dimethoxyanilino)-2-oxoethyl]-4-methyl-1H-pyrrole-3-carboxylate is COC(=O)c1c(CC(=O)Nc2cc(Cl)c(OC)cc2OC)[nH]c(C(C)=O)c1C.
What is the InChIKey of methyl 5-acetyl-2-[2-(5-chloro-2,4-dimethoxyanilino)-2-oxoethyl]-4-methyl-1H-pyrrole-3-carboxylate?
The InChIKey is WCIDQCZSKDHMSY-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H21ClN2O6/c1-9-17(19(25)28-5)13(22-18(9)10(2)23)7-16(24)21-12-6-11(20)14(26-3)8-15(12)27-4/h6,8,22H,7H2,1-5H3,(H,21,24).
What are the key properties of methyl 5-acetyl-2-[2-(5-chloro-2,4-dimethoxyanilino)-2-oxoethyl]-4-methyl-1H-pyrrole-3-carboxylate?
methyl 5-acetyl-2-[2-(5-chloro-2,4-dimethoxyanilino)-2-oxoethyl]-4-methyl-1H-pyrrole-3-carboxylate has a molecular weight of 408.84 g/mol, XLogP of 3.16, 7 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 5-acetyl-2-[2-(5-chloro-2,4-dimethoxyanilino)-2-oxoethyl]-4-methyl-1H-pyrrole-3-carboxylate is sourced from PubChem (CID 55407420), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).