methyl 4-[2-(methoxycarbonyl)phenyl]benzoate

• ChemBase ID: 291780
• Molecular Formular: C16H14O4
• Molecular Mass: 270.27996
• Monoisotopic Mass: 270.08920893
• SMILES: O=C(c1ccc(c2ccccc2C(=O)OC)cc1)OC
• Canonical SMILES: COC(=O)c1ccc(cc1)c1ccccc1C(=O)OC
• InChI: InChI=1S/C16H14O4/c1-19-15(17)12-9-7-11(8-10-12)13-5-3-4-6-14(13)16(18)20-2/h3-10H,1-2H3
• InChIKey: PPOLWSVBCNDIAF-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: methyl 4-[2-(methoxycarbonyl)phenyl]benzoate
• IUPAC Traditional name: methyl 4-[2-(methoxycarbonyl)phenyl]benzoate
• Synonyms: Dimethyl [1,1'-biphenyl]-2,4'-dicarboxylate

Database IDs

• CAS Number: 55676-77-2
• PubChem SID: 180677311
• PubChem CID: 108748

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 3.6274252
• LogD (pH = 7.4): 3.6274252
• Log P: 3.6274252
• Molar Refractivity: 75.2448 cm^3
• Polarizability: 30.118248 Å^3
• Polar Surface Area: 52.6 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 95+%