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

• ChemBase ID: 186630
• Molecular Formular: C21H20O5
• Molecular Mass: 352.3805
• Monoisotopic Mass: 352.13107374
• SMILES: c12oc(=O)c(c(c1ccc(c2C)OC(C(=O)O)C)C)Cc1ccccc1
• Canonical SMILES: OC(=O)C(Oc1ccc2c(c1C)oc(=O)c(c2C)Cc1ccccc1)C
• InChI: InChI=1S/C21H20O5/c1-12-16-9-10-18(25-14(3)20(22)23)13(2)19(16)26-21(24)17(12)11-15-7-5-4-6-8-15/h4-10,14H,11H2,1-3H3,(H,22,23)
• InChIKey: YCSRGPBZJGMZSN-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• PubChem SID: 164242540
• PubChem CID: 2901563

CALCULATED PROPERTIES

• Acid pKa: 3.3133464
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 2.288993
• LogD (pH = 7.4): 1.0359353
• Log P: 4.459175
• Molar Refractivity: 96.9666 cm^3
• Polarizability: 37.454704 Å^3
• Polar Surface Area: 72.83 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds