(2Z)-7-[(dimethylamino)methyl]-6-hydroxy-2-[(2-methyl-2H-chromen-3-yl)methylidene]-2,3-dihydro-1-benzofuran-3-one

• ChemBase ID: 212802
• Molecular Formular: C22H21NO4
• Molecular Mass: 363.40644
• Monoisotopic Mass: 363.14705816
• SMILES: c12O/C(=C\C3=Cc4c(OC3C)cccc4)/C(=O)c2ccc(c1CN(C)C)O
• Canonical SMILES: CN(Cc1c(O)ccc2c1O/C(=C\C1=Cc3ccccc3OC1C)/C2=O)C
• InChI: InChI=1S/C22H21NO4/c1-13-15(10-14-6-4-5-7-19(14)26-13)11-20-21(25)16-8-9-18(24)17(12-23(2)3)22(16)27-20/h4-11,13,24H,12H2,1-3H3/b20-11-
• InChIKey: FKXAMXHPWXNDIH-JAIQZWGSSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (2Z)-7-[(dimethylamino)methyl]-6-hydroxy-2-[(2-methyl-2H-chromen-3-yl)methylidene]-2,3-dihydro-1-benzofuran-3-one
• IUPAC Traditional name: (2Z)-7-[(dimethylamino)methyl]-6-hydroxy-2-[(2-methyl-2H-chromen-3-yl)methylidene]-1-benzofuran-3-one

Database IDs

• PubChem SID: 164268712
• PubChem CID: 16404671

CALCULATED PROPERTIES

• Acid pKa: 6.4300084
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): 1.371368
• LogD (pH = 7.4): 2.159668
• Log P: 2.1859682
• Molar Refractivity: 106.5659 cm^3
• Polarizability: 39.996128 Å^3
• Polar Surface Area: 59.0 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds