3-(4-iodophenyl)-6-methoxy-2H-chromen-2-one

• ChemBase ID: 311140
• Molecular Formular: C16H11IO3
• Molecular Mass: 378.16121
• Monoisotopic Mass: 377.97529221
• SMILES: c1(c(=O)oc2c(c1)cc(cc2)OC)c1ccc(cc1)I
• Canonical SMILES: COc1ccc2c(c1)cc(c(=O)o2)c1ccc(cc1)I
• InChI: InChI=1S/C16H11IO3/c1-19-13-6-7-15-11(8-13)9-14(16(18)20-15)10-2-4-12(17)5-3-10/h2-9H,1H3
• InChIKey: PEYSLQYEZAXDJM-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-(4-iodophenyl)-6-methoxy-2H-chromen-2-one
• IUPAC Traditional name: 3-(4-iodophenyl)-6-methoxychromen-2-one
• Synonyms: 3-(4-iodophenyl)-6-methoxy-2H-chromen-2-one

Database IDs

• CAS Number: 419540-74-2
• MDL Number: MFCD01179328

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 4.2227206
• LogD (pH = 7.4): 4.2227206
• Log P: 4.2227206
• Molar Refractivity: 85.8264 cm^3
• Polarizability: 32.943638 Å^3
• Polar Surface Area: 35.53 Å^2