4-formyl-2-methoxyphenyl 4-methylbenzoate

• ChemBase ID: 26134
• Molecular Formular: C16H14O4
• Molecular Mass: 270.27996
• Monoisotopic Mass: 270.08920893
• SMILES: C(=O)(Oc1c(cc(C=O)cc1)OC)c1ccc(cc1)C
• Canonical SMILES: COc1cc(C=O)ccc1OC(=O)c1ccc(cc1)C
• InChI: InChI=1S/C16H14O4/c1-11-3-6-13(7-4-11)16(18)20-14-8-5-12(10-17)9-15(14)19-2/h3-10H,1-2H3
• InChIKey: MDUFVXINTRRBON-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-formyl-2-methoxyphenyl 4-methylbenzoate
• IUPAC Traditional name: 4-formyl-2-methoxyphenyl 4-methylbenzoate
• Synonyms: 4-Formyl-2-methoxyphenyl 4-methylbenzoate

Database IDs

• MDL Number: MFCD02627735
• PubChem SID: 160989441
• PubChem CID: 883591

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 3.7029338
• LogD (pH = 7.4): 3.7029338
• Log P: 3.7029338
• Molar Refractivity: 75.9493 cm^3
• Polarizability: 28.657103 Å^3
• Polar Surface Area: 52.6 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false