(2S)-1-(2-{[(2Z)-3-oxo-2-[(2,3,4-trimethoxyphenyl)methylidene]-2,3-dihydro-1-benzofuran-6-yl]oxy}acetyl)pyrrolidine-2-carboxylic acid

• ChemBase ID: 212700
• Molecular Formular: C25H25NO9
• Molecular Mass: 483.4673
• Monoisotopic Mass: 483.15293139
• SMILES: C\1(=C\c2c(c(c(cc2)OC)OC)OC)/C(=O)c2c(O1)cc(OCC(=O)N1[C@H](C(=O)O)CCC1)cc2
• Canonical SMILES: COc1c(ccc(c1OC)OC)/C=C/1\Oc2c(C1=O)ccc(c2)OCC(=O)N1CCC[C@H]1C(=O)O
• InChI: InChI=1S/C25H25NO9/c1-31-18-9-6-14(23(32-2)24(18)33-3)11-20-22(28)16-8-7-15(12-19(16)35-20)34-13-21(27)26-10-4-5-17(26)25(29)30/h6-9,11-12,17H,4-5,10,13H2,1-3H3,(H,29,30)/b20-11-/t17-/m0/s1
• InChIKey: PUJBITQQWGDWIQ-BCUAHEQISA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (2S)-1-(2-{[(2Z)-3-oxo-2-[(2,3,4-trimethoxyphenyl)methylidene]-2,3-dihydro-1-benzofuran-6-yl]oxy}acetyl)pyrrolidine-2-carboxylic acid
• IUPAC Traditional name: (2S)-1-(2-{[(2Z)-3-oxo-2-[(2,3,4-trimethoxyphenyl)methylidene]-1-benzofuran-6-yl]oxy}acetyl)pyrrolidine-2-carboxylic acid

Database IDs

• PubChem SID: 164268610
• PubChem CID: 16404607

CALCULATED PROPERTIES

• Acid pKa: 3.077724
• H Acceptors: 9
• H Donor: 1
• LogD (pH = 5.5): -0.6055259
• LogD (pH = 7.4): -1.6788862
• Log P: 1.7857192
• Molar Refractivity: 123.9702 cm^3
• Polarizability: 47.507328 Å^3
• Polar Surface Area: 120.83 Å^2
• Rotatable Bonds: 8
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds