5-(4-methoxybenzoyl)-2,3-dihydro-1-benzofuran

• ChemBase ID: 246238
• Molecular Formular: C16H14O3
• Molecular Mass: 254.28056
• Monoisotopic Mass: 254.09429431
• SMILES: c1(C(=O)c2ccc(cc2)OC)cc2c(OCC2)cc1
• Canonical SMILES: COc1ccc(cc1)C(=O)c1ccc2c(c1)CCO2
• InChI: InChI=1S/C16H14O3/c1-18-14-5-2-11(3-6-14)16(17)13-4-7-15-12(10-13)8-9-19-15/h2-7,10H,8-9H2,1H3
• InChIKey: DIGLHGMUTWWVEY-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-(4-methoxybenzoyl)-2,3-dihydro-1-benzofuran
• IUPAC Traditional name: 5-(4-methoxybenzoyl)-2,3-dihydro-1-benzofuran
• Synonyms: 5-(4-methoxybenzoyl)-2,3-dihydro-1-benzofuran

Database IDs

• MDL Number: MFCD12653634
• PubChem SID: 164302148
• PubChem CID: 43338489

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 3.1571448
• LogD (pH = 7.4): 3.1571448
• Log P: 3.1571448
• Molar Refractivity: 72.8695 cm^3
• Polarizability: 28.042767 Å^3
• Polar Surface Area: 35.53 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 3.546

Product Information

• Purity: 95%