3-(4-iodophenoxy)-4-oxo-4H-chromen-7-yl acetate

• ChemBase ID: 181153
• Molecular Formular: C17H11IO5
• Molecular Mass: 422.17071
• Monoisotopic Mass: 421.96512145
• SMILES: c1(c(=O)c2c(oc1)cc(OC(=O)C)cc2)Oc1ccc(I)cc1
• Canonical SMILES: CC(=O)Oc1ccc2c(c1)occ(c2=O)Oc1ccc(cc1)I
• InChI: InChI=1S/C17H11IO5/c1-10(19)22-13-6-7-14-15(8-13)21-9-16(17(14)20)23-12-4-2-11(18)3-5-12/h2-9H,1H3
• InChIKey: HLVYQLRNQGTGST-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• PubChem SID: 164237063
• PubChem CID: 984063

CALCULATED PROPERTIES

• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): 3.7627141
• LogD (pH = 7.4): 3.7627141
• Log P: 3.7627141
• Molar Refractivity: 92.0103 cm^3
• Polarizability: 35.50886 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