3-(2,5-dimethoxyphenyl)-7-hydroxy-4-methyl-8-(morpholin-4-ylmethyl)-2H-chromen-2-one

• ChemBase ID: 212881
• Molecular Formular: C23H25NO6
• Molecular Mass: 411.4477
• Monoisotopic Mass: 411.16818753
• SMILES: c1(c(=O)oc2c(CN3CCOCC3)c(ccc2c1C)O)c1c(ccc(c1)OC)OC
• Canonical SMILES: COc1ccc(cc1c1c(=O)oc2c(c1C)ccc(c2CN1CCOCC1)O)OC
• InChI: InChI=1S/C23H25NO6/c1-14-16-5-6-19(25)18(13-24-8-10-29-11-9-24)22(16)30-23(26)21(14)17-12-15(27-2)4-7-20(17)28-3/h4-7,12,25H,8-11,13H2,1-3H3
• InChIKey: CDDAJNATQBYONW-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-(2,5-dimethoxyphenyl)-7-hydroxy-4-methyl-8-(morpholin-4-ylmethyl)-2H-chromen-2-one
• IUPAC Traditional name: 3-(2,5-dimethoxyphenyl)-7-hydroxy-4-methyl-8-(morpholin-4-ylmethyl)chromen-2-one

Database IDs

• PubChem SID: 164268791
• PubChem CID: 6235986

CALCULATED PROPERTIES

• Rotatable Bonds: 4
• Lipinski's Rule of Five: true
• Acid pKa: 6.3186073
• H Acceptors: 6
• H Donor: 1
• LogD (pH = 5.5): 1.6289294
• LogD (pH = 7.4): 2.1537225
• Log P: 2.28225
• Molar Refractivity: 112.8072 cm^3
• Polarizability: 43.54175 Å^3
• Polar Surface Area: 77.46 Å^2

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds