7-methoxy-2-methyl-3-phenoxy-4H-chromen-4-one

• ChemBase ID: 181058
• Molecular Formular: C17H14O4
• Molecular Mass: 282.29066
• Monoisotopic Mass: 282.08920893
• SMILES: c1(c(=O)c2c(oc1C)cc(cc2)OC)Oc1ccccc1
• Canonical SMILES: COc1ccc2c(c1)oc(c(c2=O)Oc1ccccc1)C
• InChI: InChI=1S/C17H14O4/c1-11-17(21-12-6-4-3-5-7-12)16(18)14-9-8-13(19-2)10-15(14)20-11/h3-10H,1-2H3
• InChIKey: MVCRBZMJOMPTSF-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 7-methoxy-2-methyl-3-phenoxy-4H-chromen-4-one
• IUPAC Traditional name: 7-methoxy-2-methyl-3-phenoxychromen-4-one

Database IDs

• PubChem SID: 164236968
• PubChem CID: 780178

CALCULATED PROPERTIES

• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): 3.2709103
• LogD (pH = 7.4): 3.2709103
• Log P: 3.2709103
• Molar Refractivity: 79.7977 cm^3
• Polarizability: 30.23162 Å^3
• Polar Surface Area: 44.76 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Rare Derivatives of Natural Compounds