1-(3,4-dimethoxyphenyl)-6,7-diethoxy-3,4-dihydro-1H-2-benzopyran-3-one

• ChemBase ID: 193738
• Molecular Formular: C21H24O6
• Molecular Mass: 372.41166
• Monoisotopic Mass: 372.15728849
• SMILES: c12C(OC(=O)Cc1cc(c(c2)OCC)OCC)c1cc(c(cc1)OC)OC
• Canonical SMILES: CCOc1cc2c(cc1OCC)CC(=O)OC2c1ccc(c(c1)OC)OC
• InChI: InChI=1S/C21H24O6/c1-5-25-18-10-14-11-20(22)27-21(15(14)12-19(18)26-6-2)13-7-8-16(23-3)17(9-13)24-4/h7-10,12,21H,5-6,11H2,1-4H3
• InChIKey: SYDVWEJWGRBYBY-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• PubChem SID: 164249648
• PubChem CID: 5130086

CALCULATED PROPERTIES

• H Acceptors: 5
• H Donor: 0
• LogD (pH = 5.5): 3.3752866
• LogD (pH = 7.4): 3.3752866
• Log P: 3.3752866
• Molar Refractivity: 100.3221 cm^3
• Polarizability: 39.238396 Å^3
• Polar Surface Area: 63.22 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds