6-hydroxy-2-(3-iodo-4,5-dimethoxyphenyl)-4H-chromen-4-one

• ChemBase ID: 198623
• Molecular Formular: C17H13IO5
• Molecular Mass: 424.18659
• Monoisotopic Mass: 423.98077152
• SMILES: c1(cc(=O)c2c(o1)ccc(c2)O)c1cc(c(c(c1)OC)OC)I
• Canonical SMILES: COc1c(I)cc(cc1OC)c1cc(=O)c2c(o1)ccc(c2)O
• InChI: InChI=1S/C17H13IO5/c1-21-16-6-9(5-12(18)17(16)22-2)15-8-13(20)11-7-10(19)3-4-14(11)23-15/h3-8,19H,1-2H3
• InChIKey: DRJYFYZQERRBBS-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 6-hydroxy-2-(3-iodo-4,5-dimethoxyphenyl)-4H-chromen-4-one
• IUPAC Traditional name: 6-hydroxy-2-(3-iodo-4,5-dimethoxyphenyl)chromen-4-one

Database IDs

• PubChem SID: 164254533
• PubChem CID: 1752985

CALCULATED PROPERTIES

• Acid pKa: 9.136789
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): 3.277322
• LogD (pH = 7.4): 3.2695813
• Log P: 3.2774217
• Molar Refractivity: 95.241 cm^3
• Polarizability: 36.106823 Å^3
• Polar Surface Area: 64.99 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Rare Derivatives of Natural Compounds