8-[(dimethylamino)methyl]-7-hydroxy-4-(8-methoxy-2-oxo-2H-chromen-3-yl)-2H-chromen-2-one

• ChemBase ID: 204108
• Molecular Formular: C22H19NO6
• Molecular Mass: 393.38936
• Monoisotopic Mass: 393.12123733
• SMILES: c1(c2c(=O)oc3c(c2)cccc3OC)c2c(c(c(cc2)O)CN(C)C)oc(=O)c1
• Canonical SMILES: COc1cccc2c1oc(=O)c(c2)c1cc(=O)oc2c1ccc(c2CN(C)C)O
• InChI: InChI=1S/C22H19NO6/c1-23(2)11-16-17(24)8-7-13-14(10-19(25)28-21(13)16)15-9-12-5-4-6-18(27-3)20(12)29-22(15)26/h4-10,24H,11H2,1-3H3
• InChIKey: WGYPLALZMQBKGL-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 8-[(dimethylamino)methyl]-7-hydroxy-4-(8-methoxy-2-oxo-2H-chromen-3-yl)-2H-chromen-2-one
• IUPAC Traditional name: 8-[(dimethylamino)methyl]-7-hydroxy-4-(8-methoxy-2-oxochromen-3-yl)chromen-2-one

Database IDs

• PubChem SID: 164260018
• PubChem CID: 5574663

CALCULATED PROPERTIES

• Acid pKa: 6.4366517
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): 0.1590141
• LogD (pH = 7.4): 1.0625639
• Log P: 1.0505086
• Molar Refractivity: 107.7189 cm^3
• Polarizability: 40.84577 Å^3
• Polar Surface Area: 85.3 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds