propan-2-yl 4-(3-formylphenyl)benzoate

• ChemBase ID: 78437
• Molecular Formular: C17H16O3
• Molecular Mass: 268.30714
• Monoisotopic Mass: 268.10994437
• SMILES: O=C(c1ccc(cc1)c1cccc(c1)C=O)OC(C)C
• Canonical SMILES: O=Cc1cccc(c1)c1ccc(cc1)C(=O)OC(C)C
• InChI: InChI=1S/C17H16O3/c1-12(2)20-17(19)15-8-6-14(7-9-15)16-5-3-4-13(10-16)11-18/h3-12H,1-2H3
• InChIKey: LFVMGXBSYOBJSG-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: propan-2-yl 4-(3-formylphenyl)benzoate
• IUPAC Traditional name: isopropyl 4-(3-formylphenyl)benzoate
• Synonyms: 3'-Formyl-[1,1'-biphenyl]-4-carboxylic acid isopropyl ester

Database IDs

• MDL Number: MFCD04117410
• PubChem SID: 162043204
• PubChem CID: 2759220

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 4.1098332
• LogD (pH = 7.4): 4.1098332
• Log P: 4.1098332
• Molar Refractivity: 78.9709 cm^3
• Polarizability: 31.297009 Å^3
• Polar Surface Area: 43.37 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: Irritant