4-(5-chloro-1-benzofuran-2-yl)-7-methoxy-2H-chromen-2-one

• ChemBase ID: 208560
• Molecular Formular: C18H11ClO4
• Molecular Mass: 326.73054
• Monoisotopic Mass: 326.03458651
• SMILES: c1(c2c3c(oc(=O)c2)cc(cc3)OC)oc2c(c1)cc(cc2)Cl
• Canonical SMILES: COc1ccc2c(c1)oc(=O)cc2c1cc2c(o1)ccc(c2)Cl
• InChI: InChI=1S/C18H11ClO4/c1-21-12-3-4-13-14(9-18(20)23-17(13)8-12)16-7-10-6-11(19)2-5-15(10)22-16/h2-9H,1H3
• InChIKey: AJIQILUITLDOSL-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-(5-chloro-1-benzofuran-2-yl)-7-methoxy-2H-chromen-2-one
• IUPAC Traditional name: 4-(5-chloro-1-benzofuran-2-yl)-7-methoxychromen-2-one

Database IDs

• PubChem SID: 164264470
• PubChem CID: 1784236

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 3.7420561
• LogD (pH = 7.4): 3.7420561
• Log P: 3.7420561
• Molar Refractivity: 95.0879 cm^3
• Polarizability: 34.042442 Å^3
• Polar Surface Area: 48.67 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds