6,7-dimethoxy-1-(4-methoxyphenyl)-3,4-dihydro-1H-2-benzopyran-3-one

• ChemBase ID: 190083
• Molecular Formular: C18H18O5
• Molecular Mass: 314.33252
• Monoisotopic Mass: 314.11542368
• SMILES: c12c(cc(c(c2)OC)OC)CC(=O)OC1c1ccc(cc1)OC
• Canonical SMILES: COc1ccc(cc1)C1OC(=O)Cc2c1cc(OC)c(c2)OC
• InChI: InChI=1S/C18H18O5/c1-20-13-6-4-11(5-7-13)18-14-10-16(22-3)15(21-2)8-12(14)9-17(19)23-18/h4-8,10,18H,9H2,1-3H3
• InChIKey: YSLHFTHLNLJRBX-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 6,7-dimethoxy-1-(4-methoxyphenyl)-3,4-dihydro-1H-2-benzopyran-3-one
• IUPAC Traditional name: 6,7-dimethoxy-1-(4-methoxyphenyl)-1,4-dihydro-2-benzopyran-3-one

Database IDs

• PubChem SID: 164245993
• PubChem CID: 2859378

CALCULATED PROPERTIES

• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): 2.819342
• LogD (pH = 7.4): 2.819342
• Log P: 2.819342
• Molar Refractivity: 84.3617 cm^3
• Polarizability: 33.03073 Å^3
• Polar Surface Area: 53.99 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds