(1r,4r)-4-[(2-{[(2Z)-3-oxo-2-[(2,3,4-trimethoxyphenyl)methylidene]-2,3-dihydro-1-benzofuran-6-yl]oxy}acetamido)methyl]cyclohexane-1-carboxylic acid

• ChemBase ID: 211908
• Molecular Formular: C28H31NO9
• Molecular Mass: 525.54704
• Monoisotopic Mass: 525.19988158
• SMILES: C\1(=C\c2c(c(c(cc2)OC)OC)OC)/C(=O)c2c(O1)cc(OCC(=O)NC[C@@H]1CC[C@@H](C(=O)O)CC1)cc2
• Canonical SMILES: COc1c(ccc(c1OC)OC)/C=C/1\Oc2c(C1=O)ccc(c2)OCC(=O)NC[C@@H]1CC[C@H](CC1)C(=O)O
• InChI: InChI=1S/C28H31NO9/c1-34-21-11-8-18(26(35-2)27(21)36-3)12-23-25(31)20-10-9-19(13-22(20)38-23)37-15-24(30)29-14-16-4-6-17(7-5-16)28(32)33/h8-13,16-17H,4-7,14-15H2,1-3H3,(H,29,30)(H,32,33)/b23-12-/t16-,17-
• InChIKey: QJCSHJSUFPZUDJ-GOIQHQRTSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• PubChem SID: 164267818
• PubChem CID: 16404146

CALCULATED PROPERTIES

• Acid pKa: 4.329892
• H Acceptors: 9
• H Donor: 2
• LogD (pH = 5.5): 1.6067153
• LogD (pH = 7.4): -0.13769573
• Log P: 2.8033338
• Molar Refractivity: 137.6875 cm^3
• Polarizability: 52.997887 Å^3
• Polar Surface Area: 129.62 Å^2
• Rotatable Bonds: 10
• Lipinski's Rule of Five: false

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds