2-(2,4-dichlorophenoxy)-4-(2,3-dimethylphenyl)-3-oxocyclobutane-1-carbaldehyde

• ChemBase ID: 115383
• Molecular Formular: C19H16Cl2O3
• Molecular Mass: 363.23454
• Monoisotopic Mass: 362.04764973
• SMILES: C1(C(=O)C(C1C=O)Oc1c(cc(cc1)Cl)Cl)c1c(c(ccc1)C)C
• Canonical SMILES: O=CC1C(Oc2ccc(cc2Cl)Cl)C(=O)C1c1cccc(c1C)C
• InChI: InChI=1S/C19H16Cl2O3/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/h3-9,14,17,19H,1-2H3
• InChIKey: XMODQDMGTKXQDV-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(2,4-dichlorophenoxy)-4-(2,3-dimethylphenyl)-3-oxocyclobutane-1-carbaldehyde
• IUPAC Traditional name: 2-(2,4-dichlorophenoxy)-4-(2,3-dimethylphenyl)-3-oxocyclobutane-1-carbaldehyde
• Synonyms: 2-(2,4-dichlorophenoxy)-4-(2,3-dimethylphenyl)-3-oxocyclobutanecarbaldehyde

Database IDs

• MDL Number: MFCD16652874
• PubChem SID: 162100828
• PubChem CID: 45496402

CALCULATED PROPERTIES

• Acid pKa: 7.969082
• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 5.19244
• LogD (pH = 7.4): 5.0911098
• Log P: 5.1939006
• Molar Refractivity: 94.3195 cm^3
• Polarizability: 36.528194 Å^3
• Polar Surface Area: 43.37 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: false

PROPERTIES

Physical Property

• Partition Coefficient: 4.43

Product Information

• Purity: 95+%