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

• ChemBase ID: 212814
• Molecular Formular: C26H27NO7
• Molecular Mass: 465.49508
• Monoisotopic Mass: 465.17875221
• SMILES: C\1(=C\c2ccc(cc2)OC)/C(=O)c2c(O1)cc(OCC(=O)NC[C@@H]1CC[C@@H](C(=O)O)CC1)cc2
• Canonical SMILES: COc1ccc(cc1)/C=C/1\Oc2c(C1=O)ccc(c2)OCC(=O)NC[C@@H]1CC[C@H](CC1)C(=O)O
• InChI: InChI=1S/C26H27NO7/c1-32-19-8-4-16(5-9-19)12-23-25(29)21-11-10-20(13-22(21)34-23)33-15-24(28)27-14-17-2-6-18(7-3-17)26(30)31/h4-5,8-13,17-18H,2-3,6-7,14-15H2,1H3,(H,27,28)(H,30,31)/b23-12-/t17-,18-
• InChIKey: HXCOEMVABKADOB-KUXDZRIFSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• PubChem SID: 164268724
• PubChem CID: 16404680

CALCULATED PROPERTIES

• Acid pKa: 4.329892
• H Acceptors: 7
• H Donor: 2
• LogD (pH = 5.5): 1.9220579
• LogD (pH = 7.4): 0.17764682
• Log P: 3.1186764
• Molar Refractivity: 124.7611 cm^3
• Polarizability: 47.910755 Å^3
• Polar Surface Area: 111.16 Å^2
• Rotatable Bonds: 8
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds