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

• ChemBase ID: 201367
• Molecular Formular: C19H14O4
• Molecular Mass: 306.31206
• Monoisotopic Mass: 306.08920893
• SMILES: c1(c2c3c(oc(=O)c2)cc(cc3)OC)oc2c(c1C)cccc2
• Canonical SMILES: COc1ccc2c(c1)oc(=O)cc2c1oc2c(c1C)cccc2
• InChI: InChI=1S/C19H14O4/c1-11-13-5-3-4-6-16(13)23-19(11)15-10-18(20)22-17-9-12(21-2)7-8-14(15)17/h3-10H,1-2H3
• InChIKey: LCUUBIKVNNKALS-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• PubChem SID: 164257277
• PubChem CID: 908810

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 3.6514328
• LogD (pH = 7.4): 3.6514328
• Log P: 3.6514328
• Molar Refractivity: 95.3243 cm^3
• Polarizability: 33.944214 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