3-(4,8-dimethyl-2-oxo-7-{[(2E)-3-phenylprop-2-en-1-yl]oxy}-2H-chromen-3-yl)propanoic acid

• ChemBase ID: 197343
• Molecular Formular: C23H22O5
• Molecular Mass: 378.41778
• Monoisotopic Mass: 378.1467238
• SMILES: c12oc(=O)c(c(c1ccc(c2C)OC/C=C/c1ccccc1)C)CCC(=O)O
• Canonical SMILES: OC(=O)CCc1c(=O)oc2c(c1C)ccc(c2C)OC/C=C/c1ccccc1
• InChI: InChI=1S/C23H22O5/c1-15-18-10-12-20(27-14-6-9-17-7-4-3-5-8-17)16(2)22(18)28-23(26)19(15)11-13-21(24)25/h3-10,12H,11,13-14H2,1-2H3,(H,24,25)/b9-6+
• InChIKey: RJJLNVQCXWLTET-RMKNXTFCSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-(4,8-dimethyl-2-oxo-7-{[(2E)-3-phenylprop-2-en-1-yl]oxy}-2H-chromen-3-yl)propanoic acid
• IUPAC Traditional name: 3-(4,8-dimethyl-2-oxo-7-{[(2E)-3-phenylprop-2-en-1-yl]oxy}chromen-3-yl)propanoic acid

Database IDs

• PubChem SID: 164253253
• PubChem CID: 1750926

CALCULATED PROPERTIES

• Acid pKa: 3.798038
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 3.0332484
• LogD (pH = 7.4): 1.4740566
• Log P: 4.737339
• Molar Refractivity: 107.4907 cm^3
• Polarizability: 40.965935 Å^3
• Polar Surface Area: 72.83 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds