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

• ChemBase ID: 211595
• Molecular Formular: C24H23NO8
• Molecular Mass: 453.44132
• Monoisotopic Mass: 453.1423667
• SMILES: C\1(=C\c2c(cc(cc2)OC)OC)/C(=O)c2c(O1)cc(OCC(=O)N1[C@H](C(=O)O)CCC1)cc2
• Canonical SMILES: COc1cc(OC)ccc1/C=C/1\Oc2c(C1=O)ccc(c2)OCC(=O)N1CCC[C@H]1C(=O)O
• InChI: InChI=1S/C24H23NO8/c1-30-15-6-5-14(19(11-15)31-2)10-21-23(27)17-8-7-16(12-20(17)33-21)32-13-22(26)25-9-3-4-18(25)24(28)29/h5-8,10-12,18H,3-4,9,13H2,1-2H3,(H,28,29)/b21-10-/t18-/m0/s1
• InChIKey: OOCLJYAMEFPTPK-OIQMFWTRSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• PubChem SID: 164267505
• PubChem CID: 16403955

CALCULATED PROPERTIES

• Acid pKa: 3.0777261
• H Acceptors: 8
• H Donor: 1
• LogD (pH = 5.5): -0.44785264
• LogD (pH = 7.4): -1.5212146
• Log P: 1.9433904
• Molar Refractivity: 117.507 cm^3
• Polarizability: 44.956738 Å^3
• Polar Surface Area: 111.6 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Description: Rotamers
• Classification: Derivatives & analogs of Natural Compounds