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

• ChemBase ID: 193703
• Molecular Formular: C23H28O6
• Molecular Mass: 400.46482
• Monoisotopic Mass: 400.18858862
• SMILES: c12C(OC(=O)Cc1cc(c(c2)OCC)OCC)c1cc(c(cc1)OCC)OCC
• Canonical SMILES: CCOc1cc(ccc1OCC)C1OC(=O)Cc2c1cc(OCC)c(c2)OCC
• InChI: InChI=1S/C23H28O6/c1-5-25-18-10-9-15(11-19(18)26-6-2)23-17-14-21(28-8-4)20(27-7-3)12-16(17)13-22(24)29-23/h9-12,14,23H,5-8,13H2,1-4H3
• InChIKey: ONDHYPAKCLRYFM-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• PubChem SID: 164249613
• PubChem CID: 3664626

CALCULATED PROPERTIES

• H Acceptors: 5
• H Donor: 0
• LogD (pH = 5.5): 4.0889025
• LogD (pH = 7.4): 4.0889025
• Log P: 4.0889025
• Molar Refractivity: 109.8193 cm^3
• Polarizability: 42.91369 Å^3
• Polar Surface Area: 63.22 Å^2
• Rotatable Bonds: 9
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds