3-[2-(3,4-dimethoxybenzoyl)-4,5-dimethoxyphenyl]pentan-2-one

• ChemBase ID: 293708
• Molecular Formular: C22H26O6
• Molecular Mass: 386.43824
• Monoisotopic Mass: 386.17293855
• SMILES: CC(=O)C(c1cc(OC)c(OC)cc1C(=O)c1ccc(OC)c(OC)c1)CC
• Canonical SMILES: CCC(c1cc(OC)c(cc1C(=O)c1ccc(c(c1)OC)OC)OC)C(=O)C
• InChI: InChI=1S/C22H26O6/c1-7-15(13(2)23)16-11-20(27-5)21(28-6)12-17(16)22(24)14-8-9-18(25-3)19(10-14)26-4/h8-12,15H,7H2,1-6H3
• InChIKey: ZWUMDFWFKWDFBI-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-[2-(3,4-dimethoxybenzoyl)-4,5-dimethoxyphenyl]pentan-2-one
• IUPAC Traditional name: 3-[2-(3,4-dimethoxybenzoyl)-4,5-dimethoxyphenyl]pentan-2-one
• Synonyms: 3-(2-(3,4-Dimethoxybenzoyl)-4,5-dimethoxyphenyl)pentan-2-one

Database IDs

• CAS Number: 15462-91-6
• PubChem SID: 180679239
• PubChem CID: 85853

CALCULATED PROPERTIES

• Acid pKa: 14.890116
• H Acceptors: 6
• H Donor: 0
• LogD (pH = 5.5): 3.7568426
• LogD (pH = 7.4): 3.7568426
• Log P: 3.7568426
• Molar Refractivity: 106.5205 cm^3
• Polarizability: 41.33284 Å^3
• Polar Surface Area: 71.06 Å^2
• Rotatable Bonds: 9
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 95+%; 97%