[2-oxo-2-(3,4,5-trimethoxyanilino)ethyl] 4-acetyl-3,5-dimethyl-1H-pyrrole-2-carboxylate

C20H24N2O7 — CID 2597459

IUPAC[2-oxo-2-(3,4,5-trimethoxyanilino)ethyl] 4-acetyl-3,5-dimethyl-1H-pyrrole-2-carboxylate
SMILESCOc1cc(NC(=O)COC(=O)c2[nH]c(C)c(C(C)=O)c2C)cc(OC)c1OC
InChIInChI=1S/C20H24N2O7/c1-10-17(12(3)23)11(2)21-18(10)20(25)29-9-16(24)22-13-7-14(26-4)19(28-6)15(8-13)27-5/h7-8,21H,9H2,1-6H3,(H,22,24)
InChIKeyNBWPKDHLYGNTBK-UHFFFAOYSA-N
MW404.42 g/mol
LogP2.66
Rot. Bonds8

About [2-oxo-2-(3,4,5-trimethoxyanilino)ethyl] 4-acetyl-3,5-dimethyl-1H-pyrrole-2-carboxylate

[2-oxo-2-(3,4,5-trimethoxyanilino)ethyl] 4-acetyl-3,5-dimethyl-1H-pyrrole-2-carboxylate (PubChem CID 2597459) has the molecular formula C20H24N2O7 and a molecular weight of 404.42 g/mol. Its IUPAC name is [2-oxo-2-(3,4,5-trimethoxyanilino)ethyl] 4-acetyl-3,5-dimethyl-1H-pyrrole-2-carboxylate.

Molecular Properties

Compound Name[2-oxo-2-(3,4,5-trimethoxyanilino)ethyl] 4-acetyl-3,5-dimethyl-1H-pyrrole-2-carboxylate
PubChem CID2597459
Molecular FormulaC20H24N2O7
Molecular Weight404.42 g/mol
Exact Mass404.16
IUPAC Name[2-oxo-2-(3,4,5-trimethoxyanilino)ethyl] 4-acetyl-3,5-dimethyl-1H-pyrrole-2-carboxylate
SMILESCOc1cc(NC(=O)COC(=O)c2[nH]c(C)c(C(C)=O)c2C)cc(OC)c1OC
InChIInChI=1S/C20H24N2O7/c1-10-17(12(3)23)11(2)21-18(10)20(25)29-9-16(24)22-13-7-14(26-4)19(28-6)15(8-13)27-5/h7-8,21H,9H2,1-6H3,(H,22,24)
InChIKeyNBWPKDHLYGNTBK-UHFFFAOYSA-N
XLogP2.66
TPSA115.95 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500404.42
LogP ≤ 52.66
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Analyze [2-oxo-2-(3,4,5-trimethoxyanilino)ethyl] 4-acetyl-3,5-dimethyl-1H-pyrrole-2-carboxylate with MolForge

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Related Compounds

[2-(4-tert-butylanilino)-2-oxoethyl] 4-acetyl-3,5-dimethyl-1H-pyrrole-2-carboxylate
CID 7191693
[2-(3-fluoroanilino)-2-oxoethyl] 4-acetyl-3,5-dimethyl-1H-pyrrole-2-carboxylate
CID 2597455
[2-(4-bromo-3-methylanilino)-2-oxoethyl] 4-acetyl-3,5-dimethyl-1H-pyrrole-2-carboxylate
CID 2448936
[2-(methylamino)-2-oxoethyl] 4-acetyl-3,5-dimethyl-1H-pyrrole-2-carboxylate
CID 2120212
[2-(3-chloro-4-fluoroanilino)-2-oxoethyl] 4-acetyl-3,5-dimethyl-1H-pyrrole-2-carboxylate
CID 2448979
[2-oxo-2-(3,4,5-trimethoxyanilino)ethyl] acetate
CID 1252029
[2-oxo-2-(4-phenoxyanilino)ethyl] 4-acetyl-3,5-dimethyl-1H-pyrrole-2-carboxylate
CID 7191710
[2-[4-methyl-3-(methylsulfamoyl)anilino]-2-oxoethyl] 4-acetyl-3,5-dimethyl-1H-pyrrole-2-carboxylate
CID 8579414
[2-(2-chloro-5-methylsulfonylanilino)-2-oxoethyl] 4-acetyl-3,5-dimethyl-1H-pyrrole-2-carboxylate
CID 2662150
[2-(4-fluoro-3-nitroanilino)-2-oxoethyl] 4-acetyl-3,5-dimethyl-1H-pyrrole-2-carboxylate
CID 2699585
[2-[[(1S)-1-(2,5-dimethoxyphenyl)ethyl]amino]-2-oxoethyl] 4-acetyl-3,5-dimethyl-1H-pyrrole-2-carboxylate
CID 8579412
[2-(2-fluoro-4-methylanilino)-2-oxoethyl] 4-acetyl-3,5-dimethyl-1H-pyrrole-2-carboxylate
CID 16500473

Frequently Asked Questions

What is the IUPAC name of [2-oxo-2-(3,4,5-trimethoxyanilino)ethyl] 4-acetyl-3,5-dimethyl-1H-pyrrole-2-carboxylate?
The IUPAC name of [2-oxo-2-(3,4,5-trimethoxyanilino)ethyl] 4-acetyl-3,5-dimethyl-1H-pyrrole-2-carboxylate (CID 2597459) is [2-oxo-2-(3,4,5-trimethoxyanilino)ethyl] 4-acetyl-3,5-dimethyl-1H-pyrrole-2-carboxylate.
What is the SMILES notation for [2-oxo-2-(3,4,5-trimethoxyanilino)ethyl] 4-acetyl-3,5-dimethyl-1H-pyrrole-2-carboxylate?
The canonical SMILES for [2-oxo-2-(3,4,5-trimethoxyanilino)ethyl] 4-acetyl-3,5-dimethyl-1H-pyrrole-2-carboxylate is COc1cc(NC(=O)COC(=O)c2[nH]c(C)c(C(C)=O)c2C)cc(OC)c1OC.
What is the InChIKey of [2-oxo-2-(3,4,5-trimethoxyanilino)ethyl] 4-acetyl-3,5-dimethyl-1H-pyrrole-2-carboxylate?
The InChIKey is NBWPKDHLYGNTBK-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H24N2O7/c1-10-17(12(3)23)11(2)21-18(10)20(25)29-9-16(24)22-13-7-14(26-4)19(28-6)15(8-13)27-5/h7-8,21H,9H2,1-6H3,(H,22,24).
What are the key properties of [2-oxo-2-(3,4,5-trimethoxyanilino)ethyl] 4-acetyl-3,5-dimethyl-1H-pyrrole-2-carboxylate?
[2-oxo-2-(3,4,5-trimethoxyanilino)ethyl] 4-acetyl-3,5-dimethyl-1H-pyrrole-2-carboxylate has a molecular weight of 404.42 g/mol, XLogP of 2.66, 8 rotatable bonds, 2 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] 4-acetyl-3,5-dimethyl-1H-pyrrole-2-carboxylate is sourced from PubChem (CID 2597459), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).