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

• ChemBase ID: 209753
• Molecular Formular: C18H11ClO4
• Molecular Mass: 326.73054
• Monoisotopic Mass: 326.03458651
• SMILES: c1(c2c3c(oc(=O)c2)ccc(c3)Cl)oc2c(c1)cccc2OC
• Canonical SMILES: COc1cccc2c1oc(c2)c1cc(=O)oc2c1cc(Cl)cc2
• InChI: InChI=1S/C18H11ClO4/c1-21-15-4-2-3-10-7-16(23-18(10)15)13-9-17(20)22-14-6-5-11(19)8-12(13)14/h2-9H,1H3
• InChIKey: IRMCDVODLNYBBL-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 6-chloro-4-(7-methoxy-1-benzofuran-2-yl)-2H-chromen-2-one
• IUPAC Traditional name: 6-chloro-4-(7-methoxy-1-benzofuran-2-yl)chromen-2-one

Database IDs

• PubChem SID: 164265663
• PubChem CID: 1787539

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: 34.04342 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