2-(2-{[3-(2,3-dihydro-1,4-benzodioxin-6-yl)-4-oxo-4H-chromen-7-yl]oxy}acetamido)-3-phenylpropanoic acid

• ChemBase ID: 182485
• Molecular Formular: C28H23NO8
• Molecular Mass: 501.48412
• Monoisotopic Mass: 501.1423667
• SMILES: c1(c(=O)c2c(oc1)cc(OCC(=O)NC(C(=O)O)Cc1ccccc1)cc2)c1cc2c(OCCO2)cc1
• Canonical SMILES: O=C(NC(C(=O)O)Cc1ccccc1)COc1ccc2c(c1)occ(c2=O)c1ccc2c(c1)OCCO2
• InChI: InChI=1S/C28H23NO8/c30-26(29-22(28(32)33)12-17-4-2-1-3-5-17)16-36-19-7-8-20-24(14-19)37-15-21(27(20)31)18-6-9-23-25(13-18)35-11-10-34-23/h1-9,13-15,22H,10-12,16H2,(H,29,30)(H,32,33)
• InChIKey: ILIIIYWMESFEKC-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(2-{[3-(2,3-dihydro-1,4-benzodioxin-6-yl)-4-oxo-4H-chromen-7-yl]oxy}acetamido)-3-phenylpropanoic acid
• IUPAC Traditional name: 2-(2-{[3-(2,3-dihydro-1,4-benzodioxin-6-yl)-4-oxochromen-7-yl]oxy}acetamido)-3-phenylpropanoic acid

Database IDs

• PubChem SID: 164238395
• PubChem CID: 3843908

CALCULATED PROPERTIES

• Acid pKa: 3.3111334
• H Acceptors: 8
• H Donor: 2
• LogD (pH = 5.5): 1.1185359
• LogD (pH = 7.4): -0.13290076
• Log P: 3.2908204
• Molar Refractivity: 131.1618 cm^3
• Polarizability: 50.822323 Å^3
• Polar Surface Area: 120.39 Å^2
• Rotatable Bonds: 8
• Lipinski's Rule of Five: false

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds