2-(2,4-dichlorophenoxy)-4-(2,3-dimethylphenyl)-3-(hydroxymethyl)cyclobutan-1-one

• ChemBase ID: 115384
• Molecular Formular: C19H18Cl2O3
• Molecular Mass: 365.25042
• Monoisotopic Mass: 364.0632998
• SMILES: C1(C(=O)C(C1CO)Oc1c(cc(cc1)Cl)Cl)c1c(c(ccc1)C)C
• Canonical SMILES: OCC1C(Oc2ccc(cc2Cl)Cl)C(=O)C1c1cccc(c1C)C
• InChI: InChI=1S/C19H18Cl2O3/c1-10-4-3-5-13(11(10)2)17-14(9-22)19(18(17)23)24-16-7-6-12(20)8-15(16)21/h3-8,14,17,19,22H,9H2,1-2H3
• InChIKey: ZYWHAHLJZWOSNE-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(2,4-dichlorophenoxy)-4-(2,3-dimethylphenyl)-3-(hydroxymethyl)cyclobutan-1-one
• IUPAC Traditional name: 2-(2,4-dichlorophenoxy)-4-(2,3-dimethylphenyl)-3-(hydroxymethyl)cyclobutan-1-one
• Synonyms: 2-(2,4-dichlorophenoxy)-4-(2,3-dimethylphenyl)-3-(hydroxymethyl)cyclobutanone

Database IDs

• MDL Number: MFCD16652875
• PubChem SID: 162101302
• PubChem CID: 45496403

CALCULATED PROPERTIES

• Acid pKa: 11.315632
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 4.943715
• LogD (pH = 7.4): 4.943663
• Log P: 4.943716
• Molar Refractivity: 95.4605 cm^3
• Polarizability: 37.07076 Å^3
• Polar Surface Area: 46.53 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Partition Coefficient: 4.323

Product Information

• Purity: 95+%