3-(2,5-dimethoxyphenyl)-7-hydroxy-4-methyl-8-(pyrrolidin-1-ylmethyl)-2H-chromen-2-one

• ChemBase ID: 211617
• Molecular Formular: C23H25NO5
• Molecular Mass: 395.4483
• Monoisotopic Mass: 395.17327291
• SMILES: c1(c(=O)oc2c(CN3CCCC3)c(ccc2c1C)O)c1c(ccc(c1)OC)OC
• Canonical SMILES: COc1ccc(cc1c1c(=O)oc2c(c1C)ccc(c2CN1CCCC1)O)OC
• InChI: InChI=1S/C23H25NO5/c1-14-16-7-8-19(25)18(13-24-10-4-5-11-24)22(16)29-23(26)21(14)17-12-15(27-2)6-9-20(17)28-3/h6-9,12,25H,4-5,10-11,13H2,1-3H3
• InChIKey: IUWSBDNLAWVPPZ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-(2,5-dimethoxyphenyl)-7-hydroxy-4-methyl-8-(pyrrolidin-1-ylmethyl)-2H-chromen-2-one
• IUPAC Traditional name: 3-(2,5-dimethoxyphenyl)-7-hydroxy-4-methyl-8-(pyrrolidin-1-ylmethyl)chromen-2-one

Database IDs

• PubChem SID: 164267527
• PubChem CID: 6217232

CALCULATED PROPERTIES

• Acid pKa: 6.5577073
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): 1.0771703
• LogD (pH = 7.4): 2.076915
• Log P: 2.107592
• Molar Refractivity: 111.2737 cm^3
• Polarizability: 42.838253 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