3-(3,4-dimethoxyphenyl)-7-{2-[(2S)-2-(hydroxymethyl)pyrrolidin-1-yl]-2-oxoethoxy}-2H-chromen-2-one

• ChemBase ID: 220458
• Molecular Formular: C24H25NO7
• Molecular Mass: 439.4578
• Monoisotopic Mass: 439.16310215
• SMILES: c1(c(=O)oc2c(c1)ccc(c2)OCC(=O)N1[C@H](CO)CCC1)c1cc(c(cc1)OC)OC
• Canonical SMILES: OC[C@@H]1CCCN1C(=O)COc1ccc2c(c1)oc(=O)c(c2)c1ccc(c(c1)OC)OC
• InChI: InChI=1S/C24H25NO7/c1-29-20-8-6-15(11-22(20)30-2)19-10-16-5-7-18(12-21(16)32-24(19)28)31-14-23(27)25-9-3-4-17(25)13-26/h5-8,10-12,17,26H,3-4,9,13-14H2,1-2H3/t17-/m0/s1
• InChIKey: HJVOWWZVOPWWDB-KRWDZBQOSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-(3,4-dimethoxyphenyl)-7-{2-[(2S)-2-(hydroxymethyl)pyrrolidin-1-yl]-2-oxoethoxy}-2H-chromen-2-one
• IUPAC Traditional name: 3-(3,4-dimethoxyphenyl)-7-{2-[(2S)-2-(hydroxymethyl)pyrrolidin-1-yl]-2-oxoethoxy}chromen-2-one

Database IDs

• PubChem SID: 164276368
• PubChem CID: 17572263

CALCULATED PROPERTIES

• Acid pKa: 15.078869
• H Acceptors: 6
• H Donor: 1
• LogD (pH = 5.5): 1.872289
• LogD (pH = 7.4): 1.872289
• Log P: 1.872289
• Molar Refractivity: 116.594 cm^3
• Polarizability: 45.100075 Å^3
• Polar Surface Area: 94.53 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds