methyl 2,4-dimethyl-5-[(2E)-3-(3,4,5-trimethoxyphenyl)prop-2-enoyl]-1H-pyrrole-3-carboxylate

• ChemBase ID: 184149
• Molecular Formular: C20H23NO6
• Molecular Mass: 373.39972
• Monoisotopic Mass: 373.15253746
• SMILES: c1(c(c([nH]c1C)C(=O)/C=C/c1cc(c(c(c1)OC)OC)OC)C)C(=O)OC
• Canonical SMILES: COC(=O)c1c(C)[nH]c(c1C)C(=O)/C=C/c1cc(OC)c(c(c1)OC)OC
• InChI: InChI=1S/C20H23NO6/c1-11-17(20(23)27-6)12(2)21-18(11)14(22)8-7-13-9-15(24-3)19(26-5)16(10-13)25-4/h7-10,21H,1-6H3/b8-7+
• InChIKey: DXPBJRRTCWVKOE-BQYQJAHWSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: methyl 2,4-dimethyl-5-[(2E)-3-(3,4,5-trimethoxyphenyl)prop-2-enoyl]-1H-pyrrole-3-carboxylate
• IUPAC Traditional name: methyl 2,4-dimethyl-5-[(2E)-3-(3,4,5-trimethoxyphenyl)prop-2-enoyl]-1H-pyrrole-3-carboxylate

Database IDs

• PubChem SID: 164240059
• PubChem CID: 6079923

CALCULATED PROPERTIES

• Acid pKa: 11.351254
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): 3.1336558
• LogD (pH = 7.4): 3.1336138
• Log P: 3.1336565
• Molar Refractivity: 103.1191 cm^3
• Polarizability: 38.58583 Å^3
• Polar Surface Area: 86.85 Å^2
• Rotatable Bonds: 8
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Rare Derivatives of Natural Compounds