1,3-bis(4-methoxyphenyl)propan-2-one

• ChemBase ID: 796220
• Molecular Formular: C17H18O3
• Molecular Mass: 270.32302
• Monoisotopic Mass: 270.12559444
• SMILES: C(C(=O)Cc1ccc(cc1)OC)c1ccc(cc1)OC
• Canonical SMILES: COc1ccc(cc1)CC(=O)Cc1ccc(cc1)OC
• InChI: InChI=1S/C17H18O3/c1-19-16-7-3-13(4-8-16)11-15(18)12-14-5-9-17(20-2)10-6-14/h3-10H,11-12H2,1-2H3
• InChIKey: CDAXBXJOPWBMAB-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1,3-bis(4-methoxyphenyl)propan-2-one
• IUPAC Traditional name: 1,3-bis(4-methoxyphenyl)propan-2-one
• Synonyms: 1,3-bis(4-methoxyphenyl)propan-2-one

Database IDs

• CAS Number: 29903-09-1

CALCULATED PROPERTIES

• Acid pKa: 14.990713
• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 3.459617
• LogD (pH = 7.4): 3.459617
• Log P: 3.459617
• Molar Refractivity: 78.565 cm^3
• Polarizability: 30.553352 Å^3
• Polar Surface Area: 35.53 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 98%