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

• ChemBase ID: 216574
• Molecular Formular: C24H25NO7
• Molecular Mass: 439.4578
• Monoisotopic Mass: 439.16310215
• SMILES: C\1(=C\c2c(cc(cc2)OC)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(cc1OC)OC)/C2=O
• InChI: InChI=1S/C24H25NO7/c1-29-17-6-5-15(20(11-17)30-2)10-22-24(28)19-8-7-18(12-21(19)32-22)31-14-23(27)25-9-3-4-16(25)13-26/h5-8,10-12,16,26H,3-4,9,13-14H2,1-2H3/b22-10-/t16-/m0/s1
• InChIKey: ZSIWRRRKOWLNIC-HNJRTNGCSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• PubChem SID: 164272484
• PubChem CID: 16406861

CALCULATED PROPERTIES

• Acid pKa: 15.078869
• H Acceptors: 7
• H Donor: 1
• LogD (pH = 5.5): 1.6231159
• LogD (pH = 7.4): 1.6231159
• Log P: 1.6231159
• Molar Refractivity: 117.6396 cm^3
• Polarizability: 45.01678 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