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

• ChemBase ID: 199879
• Molecular Formular: C23H23NO6
• Molecular Mass: 409.43182
• Monoisotopic Mass: 409.15253746
• SMILES: c12oc(=O)c(c(c1ccc(c2C)OC(C(=O)NCC(=O)O)C)C)Cc1ccccc1
• Canonical SMILES: OC(=O)CNC(=O)C(Oc1ccc2c(c1C)oc(=O)c(c2C)Cc1ccccc1)C
• InChI: InChI=1S/C23H23NO6/c1-13-17-9-10-19(29-15(3)22(27)24-12-20(25)26)14(2)21(17)30-23(28)18(13)11-16-7-5-4-6-8-16/h4-10,15H,11-12H2,1-3H3,(H,24,27)(H,25,26)
• InChIKey: VHLGYLBUHKUHLS-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• PubChem SID: 164255789
• PubChem CID: 3844170

CALCULATED PROPERTIES

• Acid pKa: 3.3317866
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): 1.2012432
• LogD (pH = 7.4): -0.06528023
• Log P: 3.3538918
• Molar Refractivity: 109.7701 cm^3
• Polarizability: 42.370354 Å^3
• Polar Surface Area: 101.93 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds