3-(4-iodophenoxy)-2,8-dimethyl-4-oxo-4H-chromen-7-yl acetate

• ChemBase ID: 183199
• Molecular Formular: C19H15IO5
• Molecular Mass: 450.22387
• Monoisotopic Mass: 449.99642158
• SMILES: c1(c(=O)c2c(oc1C)c(c(OC(=O)C)cc2)C)Oc1ccc(I)cc1
• Canonical SMILES: CC(=O)Oc1ccc2c(c1C)oc(c(c2=O)Oc1ccc(cc1)I)C
• InChI: InChI=1S/C19H15IO5/c1-10-16(24-12(3)21)9-8-15-17(22)19(11(2)23-18(10)15)25-14-6-4-13(20)5-7-14/h4-9H,1-3H3
• InChIKey: UPKACKNTAQARJM-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-(4-iodophenoxy)-2,8-dimethyl-4-oxo-4H-chromen-7-yl acetate
• IUPAC Traditional name: 3-(4-iodophenoxy)-2,8-dimethyl-4-oxochromen-7-yl acetate

Database IDs

• PubChem SID: 164239109
• PubChem CID: 1230243

CALCULATED PROPERTIES

• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): 4.478208
• LogD (pH = 7.4): 4.478208
• Log P: 4.478208
• Molar Refractivity: 102.8706 cm^3
• Polarizability: 39.070236 Å^3
• Polar Surface Area: 61.83 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Rare Derivatives of Natural Compounds