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

• ChemBase ID: 208541
• Molecular Formular: C17H9ClO3
• Molecular Mass: 296.70456
• Monoisotopic Mass: 296.02402183
• SMILES: c1(c2c3c(oc(=O)c2)ccc(c3)Cl)oc2c(c1)cccc2
• Canonical SMILES: O=c1oc2ccc(cc2c(c1)c1cc2c(o1)cccc2)Cl
• InChI: InChI=1S/C17H9ClO3/c18-11-5-6-15-12(8-11)13(9-17(19)21-15)16-7-10-3-1-2-4-14(10)20-16/h1-9H
• InChIKey: NIIRJDKGZXNHKH-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• PubChem SID: 164264451
• PubChem CID: 1784181

CALCULATED PROPERTIES

• H Acceptors: 1
• H Donor: 0
• LogD (pH = 5.5): 3.8997273
• LogD (pH = 7.4): 3.8997273
• Log P: 3.8997273
• Molar Refractivity: 88.6247 cm^3
• Polarizability: 31.51689 Å^3
• Polar Surface Area: 39.44 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds