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

• ChemBase ID: 193825
• Molecular Formular: C20H22O5
• Molecular Mass: 342.38568
• Monoisotopic Mass: 342.1467238
• SMILES: c12c(cc(c(c2)OCC)OCC)CC(=O)OC1c1ccc(cc1)OC
• Canonical SMILES: CCOc1cc2c(cc1OCC)CC(=O)OC2c1ccc(cc1)OC
• InChI: InChI=1S/C20H22O5/c1-4-23-17-10-14-11-19(21)25-20(16(14)12-18(17)24-5-2)13-6-8-15(22-3)9-7-13/h6-10,12,20H,4-5,11H2,1-3H3
• InChIKey: UGXPHAWISCTULN-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• PubChem SID: 164249735
• PubChem CID: 3839438

CALCULATED PROPERTIES

• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): 3.5329578
• LogD (pH = 7.4): 3.5329578
• Log P: 3.5329578
• Molar Refractivity: 93.8589 cm^3
• Polarizability: 36.70721 Å^3
• Polar Surface Area: 53.99 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds