(2R)-2-(2-{[(2Z)-2-[(3-methoxyphenyl)methylidene]-3-oxo-2,3-dihydro-1-benzofuran-6-yl]oxy}acetamido)-2-phenylacetic acid

• ChemBase ID: 212856
• Molecular Formular: C26H21NO7
• Molecular Mass: 459.44744
• Monoisotopic Mass: 459.13180202
• SMILES: C\1(=C\c2cc(OC)ccc2)/C(=O)c2c(O1)cc(OCC(=O)N[C@@H](C(=O)O)c1ccccc1)cc2
• Canonical SMILES: COc1cccc(c1)/C=C/1\Oc2c(C1=O)ccc(c2)OCC(=O)N[C@H](c1ccccc1)C(=O)O
• InChI: InChI=1S/C26H21NO7/c1-32-18-9-5-6-16(12-18)13-22-25(29)20-11-10-19(14-21(20)34-22)33-15-23(28)27-24(26(30)31)17-7-3-2-4-8-17/h2-14,24H,15H2,1H3,(H,27,28)(H,30,31)/b22-13-/t24-/m1/s1
• InChIKey: PJBZPMSFTHNHJD-RWTNITNYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (2R)-2-(2-{[(2Z)-2-[(3-methoxyphenyl)methylidene]-3-oxo-2,3-dihydro-1-benzofuran-6-yl]oxy}acetamido)-2-phenylacetic acid
• IUPAC Traditional name: (R)-(2-{[(2Z)-2-[(3-methoxyphenyl)methylidene]-3-oxo-1-benzofuran-6-yl]oxy}acetamido)(phenyl)acetic acid

Database IDs

• PubChem SID: 164268766
• PubChem CID: 16404706

CALCULATED PROPERTIES

• Acid pKa: 3.1155183
• H Acceptors: 7
• H Donor: 2
• LogD (pH = 5.5): 0.8398308
• LogD (pH = 7.4): -0.2631126
• Log P: 3.1960614
• Molar Refractivity: 123.2187 cm^3
• Polarizability: 47.167828 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