3-methoxy-5-(2-phenylethyl)phenyl acetate

• ChemBase ID: 304228
• Molecular Formular: C17H18O3
• Molecular Mass: 270.32302
• Monoisotopic Mass: 270.12559444
• SMILES: c1cccc(c1)CCc1cc(cc(c1)OC)OC(=O)C
• Canonical SMILES: COc1cc(CCc2ccccc2)cc(c1)OC(=O)C
• InChI: InChI=1S/C17H18O3/c1-13(18)20-17-11-15(10-16(12-17)19-2)9-8-14-6-4-3-5-7-14/h3-7,10-12H,8-9H2,1-2H3
• InChIKey: LZUISETVIRZMHP-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-methoxy-5-(2-phenylethyl)phenyl acetate
• IUPAC Traditional name: 3-methoxy-5-(2-phenylethyl)phenyl acetate
• Synonyms: NPD-N; 3-Acetoxy-5-methoxydihydrostilbene

Database IDs

• CAS Number: N

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 3.9591982
• LogD (pH = 7.4): 3.9591982
• Log P: 3.9591982
• Molar Refractivity: 77.9918 cm^3
• Polarizability: 30.396582 Å^3
• Polar Surface Area: 35.53 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Apperance: Solid