2-(1-benzofuran-2-yl)-6-chloro-4H-chromen-4-one

• ChemBase ID: 181018
• Molecular Formular: C17H9ClO3
• Molecular Mass: 296.70456
• Monoisotopic Mass: 296.02402183
• SMILES: c1(c2oc3c(c2)cccc3)cc(=O)c2c(o1)ccc(c2)Cl
• Canonical SMILES: Clc1ccc2c(c1)c(=O)cc(o2)c1cc2c(o1)cccc2
• InChI: InChI=1S/C17H9ClO3/c18-11-5-6-15-12(8-11)13(19)9-17(21-15)16-7-10-3-1-2-4-14(10)20-16/h1-9H
• InChIKey: OIPYJVKXHDFXAA-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(1-benzofuran-2-yl)-6-chloro-4H-chromen-4-one
• IUPAC Traditional name: 2-(1-benzofuran-2-yl)-6-chlorochromen-4-one

Database IDs

• PubChem SID: 164236928
• PubChem CID: 927577

CALCULATED PROPERTIES

• Acid pKa: 13.527824
• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 3.6505542
• LogD (pH = 7.4): 3.650554
• Log P: 3.6505542
• Molar Refractivity: 80.4946 cm^3
• Polarizability: 31.505278 Å^3
• Polar Surface Area: 39.44 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Rare Derivatives of Natural Compounds