3-(2H-1,3-benzodioxol-5-yl)-8-[(dimethylamino)methyl]-6-ethyl-7-hydroxy-4H-chromen-4-one

• ChemBase ID: 180937
• Molecular Formular: C21H21NO5
• Molecular Mass: 367.39514
• Monoisotopic Mass: 367.14197278
• SMILES: c1(c2c(c(=O)c(co2)c2cc3c(OCO3)cc2)cc(c1O)CC)CN(C)C
• Canonical SMILES: CCc1cc2c(=O)c(coc2c(c1O)CN(C)C)c1ccc2c(c1)OCO2
• InChI: InChI=1S/C21H21NO5/c1-4-12-7-14-20(24)16(13-5-6-17-18(8-13)27-11-26-17)10-25-21(14)15(19(12)23)9-22(2)3/h5-8,10,23H,4,9,11H2,1-3H3
• InChIKey: GYQXMQJFFWCMNS-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-(2H-1,3-benzodioxol-5-yl)-8-[(dimethylamino)methyl]-6-ethyl-7-hydroxy-4H-chromen-4-one
• IUPAC Traditional name: 3-(2H-1,3-benzodioxol-5-yl)-8-[(dimethylamino)methyl]-6-ethyl-7-hydroxychromen-4-one

Database IDs

• PubChem SID: 164236847
• PubChem CID: 1181832

CALCULATED PROPERTIES

• Acid pKa: 5.576432
• H Acceptors: 6
• H Donor: 1
• LogD (pH = 5.5): 1.9857471
• LogD (pH = 7.4): 2.1864798
• Log P: 2.251124
• Molar Refractivity: 101.6729 cm^3
• Polarizability: 38.992844 Å^3
• Polar Surface Area: 68.23 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Rare Derivatives of Natural Compounds