4-methyl-7-{3-[(4-methyl-2-oxo-2H-chromen-7-yl)oxy]propoxy}-2H-chromen-2-one

• ChemBase ID: 183144
• Molecular Formular: C23H20O6
• Molecular Mass: 392.4013
• Monoisotopic Mass: 392.12598836
• SMILES: c12oc(=O)cc(c1ccc(c2)OCCCOc1cc2oc(=O)cc(c2cc1)C)C
• Canonical SMILES: O=c1cc(C)c2c(o1)cc(cc2)OCCCOc1ccc2c(c1)oc(=O)cc2C
• InChI: InChI=1S/C23H20O6/c1-14-10-22(24)28-20-12-16(4-6-18(14)20)26-8-3-9-27-17-5-7-19-15(2)11-23(25)29-21(19)13-17/h4-7,10-13H,3,8-9H2,1-2H3
• InChIKey: HWDOSUKXDDAFDC-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-methyl-7-{3-[(4-methyl-2-oxo-2H-chromen-7-yl)oxy]propoxy}-2H-chromen-2-one
• IUPAC Traditional name: 4-methyl-7-{3-[(4-methyl-2-oxochromen-7-yl)oxy]propoxy}chromen-2-one

Database IDs

• PubChem SID: 164239054
• PubChem CID: 373055

CALCULATED PROPERTIES

• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): 3.7386007
• LogD (pH = 7.4): 3.7386007
• Log P: 3.7386007
• Molar Refractivity: 107.484 cm^3
• Polarizability: 41.22947 Å^3
• Polar Surface Area: 71.06 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Rare Derivatives of Natural Compounds