4-(5-chloro-3-methyl-1-benzofuran-2-yl)-7-methoxy-2H-chromen-2-one

• ChemBase ID: 201677
• Molecular Formular: C19H13ClO4
• Molecular Mass: 340.75712
• Monoisotopic Mass: 340.05023658
• SMILES: c1(c2c3c(oc(=O)c2)cc(cc3)OC)c(c2c(o1)ccc(c2)Cl)C
• Canonical SMILES: COc1ccc2c(c1)oc(=O)cc2c1oc2c(c1C)cc(cc2)Cl
• InChI: InChI=1S/C19H13ClO4/c1-10-14-7-11(20)3-6-16(14)24-19(10)15-9-18(21)23-17-8-12(22-2)4-5-13(15)17/h3-9H,1-2H3
• InChIKey: CQTKIDBESGKANR-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-(5-chloro-3-methyl-1-benzofuran-2-yl)-7-methoxy-2H-chromen-2-one
• IUPAC Traditional name: 4-(5-chloro-3-methyl-1-benzofuran-2-yl)-7-methoxychromen-2-one

Database IDs

• PubChem SID: 164257587
• PubChem CID: 908925

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 4.2554774
• LogD (pH = 7.4): 4.2554774
• Log P: 4.2554774
• Molar Refractivity: 100.1291 cm^3
• Polarizability: 35.805 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