5-(benzyloxy)-6-methoxy-2,3-dihydro-1H-inden-1-one

• ChemBase ID: 161728
• Molecular Formular: C17H16O3
• Molecular Mass: 268.30714
• Monoisotopic Mass: 268.10994437
• SMILES: c1(c(cc2c(c1)C(=O)CC2)OCc1ccccc1)OC
• Canonical SMILES: COc1cc2C(=O)CCc2cc1OCc1ccccc1
• InChI: InChI=1S/C17H16O3/c1-19-16-10-14-13(7-8-15(14)18)9-17(16)20-11-12-5-3-2-4-6-12/h2-6,9-10H,7-8,11H2,1H3
• InChIKey: OGPAHZWSIDYPSO-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-(benzyloxy)-6-methoxy-2,3-dihydro-1H-inden-1-one
• IUPAC Traditional name: 5-(benzyloxy)-6-methoxy-2,3-dihydroinden-1-one
• Synonyms: 2,3-Dihydro-6-methoxy-5-(phenylmethoxy)-1H-inden-1-one; 5-Benzyloxy-6-methoxy-1-indanone

Database IDs

• CAS Number: 127399-72-8
• PubChem SID: 162255863
• PubChem CID: 14763396

CALCULATED PROPERTIES

• Acid pKa: 16.257624
• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 3.2456865
• LogD (pH = 7.4): 3.2456865
• Log P: 3.2456865
• Molar Refractivity: 77.2647 cm^3
• Polarizability: 29.79861 Å^3
• Polar Surface Area: 35.53 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Solubility: Acetone; Chloroform; Dichloromethane; Ethyl Acetate; Methanol
• Apperance: Tan Solid