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

• ChemBase ID: 219458
• Molecular Formular: C24H25NO7
• Molecular Mass: 439.4578
• Monoisotopic Mass: 439.16310215
• SMILES: c1(c(=O)c2c(oc1)cc(OCC(=O)N1[C@H](CO)CCC1)cc2)c1cc(c(cc1)OC)OC
• Canonical SMILES: OC[C@@H]1CCCN1C(=O)COc1ccc2c(c1)occ(c2=O)c1ccc(c(c1)OC)OC
• InChI: InChI=1S/C24H25NO7/c1-29-20-8-5-15(10-22(20)30-2)19-13-32-21-11-17(6-7-18(21)24(19)28)31-14-23(27)25-9-3-4-16(25)12-26/h5-8,10-11,13,16,26H,3-4,9,12,14H2,1-2H3/t16-/m0/s1
• InChIKey: CPBYCHWWKSJFBG-INIZCTEOSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• PubChem SID: 164275368
• PubChem CID: 16409363

CALCULATED PROPERTIES

• Acid pKa: 15.078869
• H Acceptors: 7
• H Donor: 1
• LogD (pH = 5.5): 1.7584099
• LogD (pH = 7.4): 1.7584099
• Log P: 1.7584099
• Molar Refractivity: 116.3335 cm^3
• Polarizability: 45.01428 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