1-{2-methoxy-6-[(4-methoxyphenyl)methoxy]phenyl}ethan-1-one

• ChemBase ID: 65848
• Molecular Formular: C17H18O4
• Molecular Mass: 286.32242
• Monoisotopic Mass: 286.12050906
• SMILES: c1(cccc(c1C(=O)C)OCc1ccc(cc1)OC)OC
• Canonical SMILES: COc1ccc(cc1)COc1cccc(c1C(=O)C)OC
• InChI: InChI=1S/C17H18O4/c1-12(18)17-15(20-3)5-4-6-16(17)21-11-13-7-9-14(19-2)10-8-13/h4-10H,11H2,1-3H3
• InChIKey: RSNLDCUXHLFIRF-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-{2-methoxy-6-[(4-methoxyphenyl)methoxy]phenyl}ethan-1-one
• IUPAC Traditional name: 1-{2-methoxy-6-[(4-methoxyphenyl)methoxy]phenyl}ethanone
• Synonyms: 1-(2-Methoxy-6-(4-methoxybenzyloxy)phenyl)ethanone

Database IDs

• CAS Number: 1234015-61-2
• MDL Number: MFCD21648248
• PubChem SID: 162031587
• PubChem CID: 56973356

CALCULATED PROPERTIES

• Acid pKa: 15.168757
• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): 2.7823527
• LogD (pH = 7.4): 2.7823527
• Log P: 2.7823527
• Molar Refractivity: 80.463 cm^3
• Polarizability: 31.206944 Å^3
• Polar Surface Area: 44.76 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Purity: 97%