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

• ChemBase ID: 183294
• Molecular Formular: C15H9IO5
• Molecular Mass: 396.13343
• Monoisotopic Mass: 395.94947139
• SMILES: c12c(=O)c(coc1cc(cc2O)O)Oc1ccc(I)cc1
• Canonical SMILES: Oc1cc(O)c2c(c1)occ(c2=O)Oc1ccc(cc1)I
• InChI: InChI=1S/C15H9IO5/c16-8-1-3-10(4-2-8)21-13-7-20-12-6-9(17)5-11(18)14(12)15(13)19/h1-7,17-18H
• InChIKey: VPDWPXWRFNHQSY-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• PubChem SID: 164239204
• PubChem CID: 5573763

CALCULATED PROPERTIES

• Acid pKa: 6.4578743
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): 4.15327
• LogD (pH = 7.4): 3.2291944
• Log P: 4.198323
• Molar Refractivity: 84.8397 cm^3
• Polarizability: 32.34741 Å^3
• Polar Surface Area: 75.99 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Rare Derivatives of Natural Compounds