4-(3,5-dimethyl-1-benzofuran-2-yl)-7-methoxy-2H-chromen-2-one

• ChemBase ID: 200907
• Molecular Formular: C20H16O4
• Molecular Mass: 320.33864
• Monoisotopic Mass: 320.10485899
• SMILES: c1(c2c3c(oc(=O)c2)cc(cc3)OC)c(c2c(o1)ccc(c2)C)C
• Canonical SMILES: COc1ccc2c(c1)oc(=O)cc2c1oc2c(c1C)cc(cc2)C
• InChI: InChI=1S/C20H16O4/c1-11-4-7-17-15(8-11)12(2)20(24-17)16-10-19(21)23-18-9-13(22-3)5-6-14(16)18/h4-10H,1-3H3
• InChIKey: INYNTCINVRTDBN-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• PubChem SID: 164256817
• PubChem CID: 908662

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 4.164854
• LogD (pH = 7.4): 4.164854
• Log P: 4.164854
• Molar Refractivity: 100.3655 cm^3
• Polarizability: 35.70843 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