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

C19H22N2O6 — CID 2597839

IUPAC[2-(3,5-dimethoxyanilino)-2-oxoethyl] 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)c1
InChIInChI=1S/C19H22N2O6/c1-10-17(12(3)22)11(2)20-18(10)19(24)27-9-16(23)21-13-6-14(25-4)8-15(7-13)26-5/h6-8,20H,9H2,1-5H3,(H,21,23)
InChIKeyPJGYROLWSWSINU-UHFFFAOYSA-N
MW374.39 g/mol
LogP2.65
Rot. Bonds7

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

[2-(3,5-dimethoxyanilino)-2-oxoethyl] 4-acetyl-3,5-dimethyl-1H-pyrrole-2-carboxylate (PubChem CID 2597839) has the molecular formula C19H22N2O6 and a molecular weight of 374.39 g/mol. Its IUPAC name is [2-(3,5-dimethoxyanilino)-2-oxoethyl] 4-acetyl-3,5-dimethyl-1H-pyrrole-2-carboxylate.

Molecular Properties

Compound Name[2-(3,5-dimethoxyanilino)-2-oxoethyl] 4-acetyl-3,5-dimethyl-1H-pyrrole-2-carboxylate
PubChem CID2597839
Molecular FormulaC19H22N2O6
Molecular Weight374.39 g/mol
Exact Mass374.15
IUPAC Name[2-(3,5-dimethoxyanilino)-2-oxoethyl] 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)c1
InChIInChI=1S/C19H22N2O6/c1-10-17(12(3)22)11(2)20-18(10)19(24)27-9-16(23)21-13-6-14(25-4)8-15(7-13)26-5/h6-8,20H,9H2,1-5H3,(H,21,23)
InChIKeyPJGYROLWSWSINU-UHFFFAOYSA-N
XLogP2.65
TPSA106.72 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500374.39
LogP ≤ 52.65
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of [2-(3,5-dimethoxyanilino)-2-oxoethyl] 4-acetyl-3,5-dimethyl-1H-pyrrole-2-carboxylate?
The IUPAC name of [2-(3,5-dimethoxyanilino)-2-oxoethyl] 4-acetyl-3,5-dimethyl-1H-pyrrole-2-carboxylate (CID 2597839) is [2-(3,5-dimethoxyanilino)-2-oxoethyl] 4-acetyl-3,5-dimethyl-1H-pyrrole-2-carboxylate.
What is the SMILES notation for [2-(3,5-dimethoxyanilino)-2-oxoethyl] 4-acetyl-3,5-dimethyl-1H-pyrrole-2-carboxylate?
The canonical SMILES for [2-(3,5-dimethoxyanilino)-2-oxoethyl] 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)c1.
What is the InChIKey of [2-(3,5-dimethoxyanilino)-2-oxoethyl] 4-acetyl-3,5-dimethyl-1H-pyrrole-2-carboxylate?
The InChIKey is PJGYROLWSWSINU-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H22N2O6/c1-10-17(12(3)22)11(2)20-18(10)19(24)27-9-16(23)21-13-6-14(25-4)8-15(7-13)26-5/h6-8,20H,9H2,1-5H3,(H,21,23).
What are the key properties of [2-(3,5-dimethoxyanilino)-2-oxoethyl] 4-acetyl-3,5-dimethyl-1H-pyrrole-2-carboxylate?
[2-(3,5-dimethoxyanilino)-2-oxoethyl] 4-acetyl-3,5-dimethyl-1H-pyrrole-2-carboxylate has a molecular weight of 374.39 g/mol, XLogP of 2.65, 7 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(3,5-dimethoxyanilino)-2-oxoethyl] 4-acetyl-3,5-dimethyl-1H-pyrrole-2-carboxylate is sourced from PubChem (CID 2597839), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).