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

• ChemBase ID: 213331
• Molecular Formular: C28H23NO7
• Molecular Mass: 485.48472
• Monoisotopic Mass: 485.14745208
• SMILES: N1([C@@H](Cc2c(C1)cccc2)C(=O)O)C(=O)COc1cc2c(C(=O)/C(=C/c3cc(OC)ccc3)/O2)cc1
• Canonical SMILES: COc1cccc(c1)/C=C/1\Oc2c(C1=O)ccc(c2)OCC(=O)N1Cc2ccccc2C[C@H]1C(=O)O
• InChI: InChI=1S/C28H23NO7/c1-34-20-8-4-5-17(11-20)12-25-27(31)22-10-9-21(14-24(22)36-25)35-16-26(30)29-15-19-7-3-2-6-18(19)13-23(29)28(32)33/h2-12,14,23H,13,15-16H2,1H3,(H,32,33)/b25-12-/t23-/m0/s1
• InChIKey: UEBRRVYQTOVOPM-CPTLYDBWSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• PubChem SID: 164269241
• PubChem CID: 16404997

CALCULATED PROPERTIES

• Acid pKa: 3.232511
• H Acceptors: 7
• H Donor: 1
• LogD (pH = 5.5): 1.2129282
• LogD (pH = 7.4): 0.020080732
• Log P: 3.4596257
• Molar Refractivity: 131.425 cm^3
• Polarizability: 50.11829 Å^3
• Polar Surface Area: 102.37 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds