6-[(dimethylamino)methyl]-5-hydroxy-7-methoxy-2-phenyl-4H-chromen-4-one

• ChemBase ID: 218537
• Molecular Formular: C19H19NO4
• Molecular Mass: 325.35846
• Monoisotopic Mass: 325.13140809
• SMILES: c12c(c(c(cc2oc(cc1=O)c1ccccc1)OC)CN(C)C)O
• Canonical SMILES: COc1cc2oc(cc(=O)c2c(c1CN(C)C)O)c1ccccc1
• InChI: InChI=1S/C19H19NO4/c1-20(2)11-13-16(23-3)10-17-18(19(13)22)14(21)9-15(24-17)12-7-5-4-6-8-12/h4-10,22H,11H2,1-3H3
• InChIKey: OQSSEBVUBPPISU-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 6-[(dimethylamino)methyl]-5-hydroxy-7-methoxy-2-phenyl-4H-chromen-4-one
• IUPAC Traditional name: 6-[(dimethylamino)methyl]-5-hydroxy-7-methoxy-2-phenylchromen-4-one

Database IDs

• PubChem SID: 164274447
• PubChem CID: 16408496

CALCULATED PROPERTIES

• Acid pKa: 6.797803
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): 1.3555155
• LogD (pH = 7.4): 2.5267704
• Log P: 2.4663064
• Molar Refractivity: 93.958 cm^3
• Polarizability: 35.435585 Å^3
• Polar Surface Area: 59.0 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds