5,7-dimethoxy-2-(4-methoxyphenyl)-3,4-dihydro-2H-1-benzopyran

• ChemBase ID: 125469
• Molecular Formular: C18H20O4
• Molecular Mass: 300.349
• Monoisotopic Mass: 300.13615912
• SMILES: c1(C2CCc3c(O2)cc(OC)cc3OC)ccc(cc1)OC
• Canonical SMILES: COc1ccc(cc1)C1CCc2c(O1)cc(cc2OC)OC
• InChI: InChI=1S/C18H20O4/c1-19-13-6-4-12(5-7-13)16-9-8-15-17(21-3)10-14(20-2)11-18(15)22-16/h4-7,10-11,16H,8-9H2,1-3H3
• InChIKey: NODOVAFZWHOGIU-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5,7-dimethoxy-2-(4-methoxyphenyl)-3,4-dihydro-2H-1-benzopyran
• IUPAC Traditional name: 5,7,4'-trimethoxyflavan
• Synonyms: 5,7,4'-Trimethoxyflavan

Database IDs

• CAS Number: 4225-32-5
• PubChem SID: 162219819
• PubChem CID: 21813969
• Wikipedia Title: 5,7,4'-Trimethoxyflavan

CALCULATED PROPERTIES

• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): 3.611258
• LogD (pH = 7.4): 3.611258
• Log P: 3.611258
• Molar Refractivity: 84.1042 cm^3
• Polarizability: 32.86358 Å^3
• Polar Surface Area: 36.92 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true