5,7-diethoxy-3-(4-iodophenoxy)-4H-chromen-4-one

• ChemBase ID: 183135
• Molecular Formular: C19H17IO5
• Molecular Mass: 452.23975
• Monoisotopic Mass: 452.01207164
• SMILES: c12c(=O)c(coc1cc(cc2OCC)OCC)Oc1ccc(I)cc1
• Canonical SMILES: CCOc1cc(OCC)cc2c1c(=O)c(co2)Oc1ccc(cc1)I
• InChI: InChI=1S/C19H17IO5/c1-3-22-14-9-15(23-4-2)18-16(10-14)24-11-17(19(18)21)25-13-7-5-12(20)6-8-13/h5-11H,3-4H2,1-2H3
• InChIKey: YCHSDNNLEMPIJP-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5,7-diethoxy-3-(4-iodophenoxy)-4H-chromen-4-one
• IUPAC Traditional name: 5,7-diethoxy-3-(4-iodophenoxy)chromen-4-one

Database IDs

• PubChem SID: 164239045
• PubChem CID: 1079578

CALCULATED PROPERTIES

• H Acceptors: 5
• H Donor: 0
• LogD (pH = 5.5): 4.5537267
• LogD (pH = 7.4): 4.5537267
• Log P: 4.5537267
• Molar Refractivity: 103.3015 cm^3
• Polarizability: 39.733856 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