7-methoxy-4-phenyl-2H-chromen-6-ol

• ChemBase ID: 126855
• Molecular Formular: C16H14O3
• Molecular Mass: 254.28056
• Monoisotopic Mass: 254.09429431
• SMILES: COc1c(cc2C(=CCOc2c1)c1ccccc1)O
• Canonical SMILES: COc1cc2OCC=C(c2cc1O)c1ccccc1
• InChI: InChI=1S/C16H14O3/c1-18-16-10-15-13(9-14(16)17)12(7-8-19-15)11-5-3-2-4-6-11/h2-7,9-10,17H,8H2,1H3
• InChIKey: WZIKSEWGSSYQHA-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 7-methoxy-4-phenyl-2H-chromen-6-ol
• IUPAC Traditional name: dalbergichromene
• Synonyms: 6-Hydroxy-7-methoxyneoflavene ; Dalbergichromene

Database IDs

• CAS Number: 32066-31-2
• PubChem SID: 162221182
• PubChem CID: 5316291
• Chemspider ID: 4475375
• Wikipedia Title: Dalbergichromene

CALCULATED PROPERTIES

• Acid pKa: 10.21224
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 3.1486712
• LogD (pH = 7.4): 3.148015
• Log P: 3.1486795
• Molar Refractivity: 83.3912 cm^3
• Polarizability: 28.341095 Å^3
• Polar Surface Area: 38.69 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true