3-{2-[(3-benzyl-4,8-dimethyl-2-oxo-2H-chromen-7-yl)oxy]acetamido}propanoic acid

• ChemBase ID: 201582
• Molecular Formular: C23H23NO6
• Molecular Mass: 409.43182
• Monoisotopic Mass: 409.15253746
• SMILES: c12oc(=O)c(c(c1ccc(c2C)OCC(=O)NCCC(=O)O)C)Cc1ccccc1
• Canonical SMILES: O=C(COc1ccc2c(c1C)oc(=O)c(c2C)Cc1ccccc1)NCCC(=O)O
• InChI: InChI=1S/C23H23NO6/c1-14-17-8-9-19(29-13-20(25)24-11-10-21(26)27)15(2)22(17)30-23(28)18(14)12-16-6-4-3-5-7-16/h3-9H,10-13H2,1-2H3,(H,24,25)(H,26,27)
• InChIKey: GDRMDJYTJGDSGS-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-{2-[(3-benzyl-4,8-dimethyl-2-oxo-2H-chromen-7-yl)oxy]acetamido}propanoic acid
• IUPAC Traditional name: 3-{2-[(3-benzyl-4,8-dimethyl-2-oxochromen-7-yl)oxy]acetamido}propanoic acid

Database IDs

• PubChem SID: 164257492
• PubChem CID: 1760466

CALCULATED PROPERTIES

• Acid pKa: 3.6089795
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): 1.1354454
• LogD (pH = 7.4): -0.3177447
• Log P: 3.0221403
• Molar Refractivity: 109.9756 cm^3
• Polarizability: 42.3705 Å^3
• Polar Surface Area: 101.93 Å^2
• Rotatable Bonds: 8
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds