4-(6-methoxy-3-methyl-1-benzofuran-2-yl)-6,8-dimethyl-2H-chromen-2-one

• ChemBase ID: 202178
• Molecular Formular: C21H18O4
• Molecular Mass: 334.36522
• Monoisotopic Mass: 334.12050906
• SMILES: c1(c2c3c(oc(=O)c2)c(cc(c3)C)C)oc2c(c1C)ccc(c2)OC
• Canonical SMILES: COc1ccc2c(c1)oc(c2C)c1cc(=O)oc2c1cc(C)cc2C
• InChI: InChI=1S/C21H18O4/c1-11-7-12(2)20-16(8-11)17(10-19(22)25-20)21-13(3)15-6-5-14(23-4)9-18(15)24-21/h5-10H,1-4H3
• InChIKey: ULCPLSZGTUKKJU-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-(6-methoxy-3-methyl-1-benzofuran-2-yl)-6,8-dimethyl-2H-chromen-2-one
• IUPAC Traditional name: 4-(6-methoxy-3-methyl-1-benzofuran-2-yl)-6,8-dimethylchromen-2-one

Database IDs

• PubChem SID: 164258088
• PubChem CID: 909071

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 4.6782756
• LogD (pH = 7.4): 4.6782756
• Log P: 4.6782756
• Molar Refractivity: 105.4067 cm^3
• Polarizability: 37.47498 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