3-(4-{2-[(2S)-2-(hydroxymethyl)pyrrolidin-1-yl]-2-oxoethoxy}phenyl)-6-methoxy-2H-chromen-2-one

• ChemBase ID: 220893
• Molecular Formular: C23H23NO6
• Molecular Mass: 409.43182
• Monoisotopic Mass: 409.15253746
• SMILES: c1(c(=O)oc2c(c1)cc(cc2)OC)c1ccc(OCC(=O)N2[C@H](CO)CCC2)cc1
• Canonical SMILES: COc1ccc2c(c1)cc(c(=O)o2)c1ccc(cc1)OCC(=O)N1CCC[C@H]1CO
• InChI: InChI=1S/C23H23NO6/c1-28-19-8-9-21-16(11-19)12-20(23(27)30-21)15-4-6-18(7-5-15)29-14-22(26)24-10-2-3-17(24)13-25/h4-9,11-12,17,25H,2-3,10,13-14H2,1H3/t17-/m0/s1
• InChIKey: FKGOZWYPIDELJV-KRWDZBQOSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-(4-{2-[(2S)-2-(hydroxymethyl)pyrrolidin-1-yl]-2-oxoethoxy}phenyl)-6-methoxy-2H-chromen-2-one
• IUPAC Traditional name: 3-(4-{2-[(2S)-2-(hydroxymethyl)pyrrolidin-1-yl]-2-oxoethoxy}phenyl)-6-methoxychromen-2-one

Database IDs

• PubChem SID: 164276803
• PubChem CID: 42506979

CALCULATED PROPERTIES

• Acid pKa: 15.078872
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): 2.0299602
• LogD (pH = 7.4): 2.0299602
• Log P: 2.0299602
• Molar Refractivity: 110.1308 cm^3
• Polarizability: 42.561768 Å^3
• Polar Surface Area: 85.3 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds