1,3-dimethyl 5-[3-(2-chloroacetyl)-2,5-dimethyl-1H-pyrrol-1-yl]benzene-1,3-dicarboxylate

• ChemBase ID: 233241
• Molecular Formular: C18H18ClNO5
• Molecular Mass: 363.79222
• Monoisotopic Mass: 363.08735036
• SMILES: n1(c(c(cc1C)C(=O)CCl)C)c1cc(C(=O)OC)cc(C(=O)OC)c1
• Canonical SMILES: ClCC(=O)c1cc(n(c1C)c1cc(cc(c1)C(=O)OC)C(=O)OC)C
• InChI: InChI=1S/C18H18ClNO5/c1-10-5-15(16(21)9-19)11(2)20(10)14-7-12(17(22)24-3)6-13(8-14)18(23)25-4/h5-8H,9H2,1-4H3
• InChIKey: AVWZOYDPDONNBX-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1,3-dimethyl 5-[3-(2-chloroacetyl)-2,5-dimethyl-1H-pyrrol-1-yl]benzene-1,3-dicarboxylate
• IUPAC Traditional name: 1,3-dimethyl 5-[3-(2-chloroacetyl)-2,5-dimethylpyrrol-1-yl]benzene-1,3-dicarboxylate
• Synonyms: dimethyl 5-[3-(chloroacetyl)-2,5-dimethyl-1H-pyrrol-1-yl]isophthalate

Database IDs

• MDL Number: MFCD01918264
• PubChem SID: 164289151
• PubChem CID: 1537102

CALCULATED PROPERTIES

• Acid pKa: 15.319774
• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 2.7856
• LogD (pH = 7.4): 2.7856
• Log P: 2.7856
• Molar Refractivity: 105.3164 cm^3
• Polarizability: 36.289524 Å^3
• Polar Surface Area: 74.6 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 153 - 155°C
• Hydrophobicity(logP): 3.817

Product Information

• Purity: 95%