4-(3,5-dimethyl-1-benzofuran-2-yl)-7,8-dimethyl-2H-chromen-2-one

• ChemBase ID: 200418
• Molecular Formular: C21H18O3
• Molecular Mass: 318.36582
• Monoisotopic Mass: 318.12559444
• SMILES: c1(c2c3c(oc(=O)c2)c(c(cc3)C)C)c(c2c(o1)ccc(c2)C)C
• Canonical SMILES: Cc1ccc2c(c1)c(C)c(o2)c1cc(=O)oc2c1ccc(c2C)C
• InChI: InChI=1S/C21H18O3/c1-11-5-8-18-16(9-11)14(4)21(23-18)17-10-19(22)24-20-13(3)12(2)6-7-15(17)20/h5-10H,1-4H3
• InChIKey: JXVIMLNKLJSRLN-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-(3,5-dimethyl-1-benzofuran-2-yl)-7,8-dimethyl-2H-chromen-2-one
• IUPAC Traditional name: 4-(3,5-dimethyl-1-benzofuran-2-yl)-7,8-dimethylchromen-2-one

Database IDs

• PubChem SID: 164256328
• PubChem CID: 908493

CALCULATED PROPERTIES

• H Acceptors: 1
• H Donor: 0
• LogD (pH = 5.5): 5.349368
• LogD (pH = 7.4): 5.349368
• Log P: 5.349368
• Molar Refractivity: 103.9847 cm^3
• Polarizability: 36.742695 Å^3
• Polar Surface Area: 39.44 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: false

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds