(2Z)-6-{2-[(2S)-2-(hydroxymethyl)pyrrolidin-1-yl]-2-oxoethoxy}-2-[(4-methoxyphenyl)methylidene]-2,3-dihydro-1-benzofuran-3-one

• ChemBase ID: 218210
• Molecular Formular: C23H23NO6
• Molecular Mass: 409.43182
• Monoisotopic Mass: 409.15253746
• SMILES: C\1(=C\c2ccc(cc2)OC)/C(=O)c2c(O1)cc(OCC(=O)N1[C@H](CO)CCC1)cc2
• Canonical SMILES: OC[C@@H]1CCCN1C(=O)COc1ccc2c(c1)O/C(=C\c1ccc(cc1)OC)/C2=O
• InChI: InChI=1S/C23H23NO6/c1-28-17-6-4-15(5-7-17)11-21-23(27)19-9-8-18(12-20(19)30-21)29-14-22(26)24-10-2-3-16(24)13-25/h4-9,11-12,16,25H,2-3,10,13-14H2,1H3/b21-11-/t16-/m0/s1
• InChIKey: LVMOTSMPCPYAKW-SJJOQSKNSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (2Z)-6-{2-[(2S)-2-(hydroxymethyl)pyrrolidin-1-yl]-2-oxoethoxy}-2-[(4-methoxyphenyl)methylidene]-2,3-dihydro-1-benzofuran-3-one
• IUPAC Traditional name: (2Z)-6-{2-[(2S)-2-(hydroxymethyl)pyrrolidin-1-yl]-2-oxoethoxy}-2-[(4-methoxyphenyl)methylidene]-1-benzofuran-3-one

Database IDs

• PubChem SID: 164274120
• PubChem CID: 16408188

CALCULATED PROPERTIES

• Acid pKa: 15.078869
• H Acceptors: 6
• H Donor: 1
• LogD (pH = 5.5): 1.7807871
• LogD (pH = 7.4): 1.7807871
• Log P: 1.7807871
• Molar Refractivity: 111.1764 cm^3
• Polarizability: 42.478035 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