4-phenyl-3,4-dihydro-2H-1-benzopyran

• ChemBase ID: 128567
• Molecular Formular: C15H14O
• Molecular Mass: 210.27106
• Monoisotopic Mass: 210.10446507
• SMILES: O1c2ccccc2C(c2ccccc2)CC1
• Canonical SMILES: c1ccc(cc1)C1CCOc2c1cccc2
• InChI: InChI=1S/C15H14O/c1-2-6-12(7-3-1)13-10-11-16-15-9-5-4-8-14(13)15/h1-9,13H,10-11H2
• InChIKey: PFEQKJXHQOTTKE-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-phenyl-3,4-dihydro-2H-1-benzopyran
• IUPAC Traditional name: neoflavan
• Synonyms: 4-Phenylchroman; 3,4-Dihydro-4-phenyl-2H-1-benzopyran; Neoflavan

Database IDs

• CAS Number: 21763-04-2
• PubChem SID: 162222874
• PubChem CID: 3826106
• Chemspider ID: 3052294
• Wikipedia Title: Neoflavan

CALCULATED PROPERTIES

• H Acceptors: 1
• H Donor: 0
• LogD (pH = 5.5): 3.7208548
• LogD (pH = 7.4): 3.7208548
• Log P: 3.7208548
• Molar Refractivity: 65.0754 cm^3
• Polarizability: 25.363031 Å^3
• Polar Surface Area: 9.23 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true