3-(2,4-dimethoxyphenyl)-7-hydroxy-4-methyl-8-(pyrrolidin-1-ylmethyl)-2H-chromen-2-one

• ChemBase ID: 213103
• Molecular Formular: C23H25NO5
• Molecular Mass: 395.4483
• Monoisotopic Mass: 395.17327291
• SMILES: c1(c(=O)oc2c(CN3CCCC3)c(ccc2c1C)O)c1c(cc(cc1)OC)OC
• Canonical SMILES: COc1cc(OC)ccc1c1c(=O)oc2c(c1C)ccc(c2CN1CCCC1)O
• InChI: InChI=1S/C23H25NO5/c1-14-16-8-9-19(25)18(13-24-10-4-5-11-24)22(16)29-23(26)21(14)17-7-6-15(27-2)12-20(17)28-3/h6-9,12,25H,4-5,10-11,13H2,1-3H3
• InChIKey: NAABCJZEFYMJAQ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-(2,4-dimethoxyphenyl)-7-hydroxy-4-methyl-8-(pyrrolidin-1-ylmethyl)-2H-chromen-2-one
• IUPAC Traditional name: 3-(2,4-dimethoxyphenyl)-7-hydroxy-4-methyl-8-(pyrrolidin-1-ylmethyl)chromen-2-one

Database IDs

• PubChem SID: 164269013
• PubChem CID: 6236055

CALCULATED PROPERTIES

• Acid pKa: 6.558277
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): 1.0766919
• LogD (pH = 7.4): 2.0768495
• Log P: 2.10758
• Molar Refractivity: 111.2737 cm^3
• Polarizability: 42.838478 Å^3
• Polar Surface Area: 68.23 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds