8-[(2E)-3-[4-(dimethylamino)phenyl]prop-2-enoyl]-7-hydroxy-4-methyl-2H-chromen-2-one

• ChemBase ID: 187154
• Molecular Formular: C21H19NO4
• Molecular Mass: 349.37986
• Monoisotopic Mass: 349.13140809
• SMILES: c12c(C(=O)/C=C/c3ccc(N(C)C)cc3)c(ccc1c(cc(=O)o2)C)O
• Canonical SMILES: O=c1cc(C)c2c(o1)c(C(=O)/C=C/c1ccc(cc1)N(C)C)c(cc2)O
• InChI: InChI=1S/C21H19NO4/c1-13-12-19(25)26-21-16(13)9-11-18(24)20(21)17(23)10-6-14-4-7-15(8-5-14)22(2)3/h4-12,24H,1-3H3/b10-6+
• InChIKey: WZYHRUWKHBHYIZ-UXBLZVDNSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 8-[(2E)-3-[4-(dimethylamino)phenyl]prop-2-enoyl]-7-hydroxy-4-methyl-2H-chromen-2-one
• IUPAC Traditional name: 8-[(2E)-3-[4-(dimethylamino)phenyl]prop-2-enoyl]-7-hydroxy-4-methylchromen-2-one

Database IDs

• PubChem SID: 164243064
• PubChem CID: 5906346

CALCULATED PROPERTIES

• Acid pKa: 6.6357737
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 4.35637
• LogD (pH = 7.4): 3.6352296
• Log P: 4.3417635
• Molar Refractivity: 103.0591 cm^3
• Polarizability: 37.96788 Å^3
• Polar Surface Area: 66.84 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds