4-{4-[(2,4-dichlorophenyl)methoxy]-3-methoxyphenyl}butan-2-one

• ChemBase ID: 84793
• Molecular Formular: C18H18Cl2O3
• Molecular Mass: 353.23972
• Monoisotopic Mass: 352.0632998
• SMILES: O(c1ccc(cc1OC)CCC(=O)C)Cc1c(cc(cc1)Cl)Cl
• Canonical SMILES: COc1cc(CCC(=O)C)ccc1OCc1ccc(cc1Cl)Cl
• InChI: InChI=1S/C18H18Cl2O3/c1-12(21)3-4-13-5-8-17(18(9-13)22-2)23-11-14-6-7-15(19)10-16(14)20/h5-10H,3-4,11H2,1-2H3
• InChIKey: VZPNXDFNXUSYNE-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-{4-[(2,4-dichlorophenyl)methoxy]-3-methoxyphenyl}butan-2-one
• IUPAC Traditional name: 4-{4-[(2,4-dichlorophenyl)methoxy]-3-methoxyphenyl}butan-2-one
• Synonyms: 4-{4-[(2,4-dichlorobenzyl)oxy]-3-methoxyphenyl}butan-2-one

Database IDs

• MDL Number: MFCD01570873
• PubChem SID: 162071909
• PubChem CID: 606190

CALCULATED PROPERTIES

• Acid pKa: 19.591524
• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 5.002408
• LogD (pH = 7.4): 5.002408
• Log P: 5.002408
• Molar Refractivity: 92.6663 cm^3
• Polarizability: 36.146465 Å^3
• Polar Surface Area: 35.53 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: false