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

• ChemBase ID: 198224
• Molecular Formular: C22H20O5
• Molecular Mass: 364.3912
• Monoisotopic Mass: 364.13107374
• SMILES: c12oc(=O)c(c(c1ccc(c2C)OC/C=C/c1ccccc1)C)CC(=O)O
• Canonical SMILES: OC(=O)Cc1c(=O)oc2c(c1C)ccc(c2C)OC/C=C/c1ccccc1
• InChI: InChI=1S/C22H20O5/c1-14-17-10-11-19(26-12-6-9-16-7-4-3-5-8-16)15(2)21(17)27-22(25)18(14)13-20(23)24/h3-11H,12-13H2,1-2H3,(H,23,24)/b9-6+
• InChIKey: RYCJUXCMUQPSLI-RMKNXTFCSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• PubChem SID: 164254134
• PubChem CID: 1752731

CALCULATED PROPERTIES

• Acid pKa: 3.6122792
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 2.4092596
• LogD (pH = 7.4): 0.9540555
• Log P: 4.2927704
• Molar Refractivity: 102.8897 cm^3
• Polarizability: 39.125282 Å^3
• Polar Surface Area: 72.83 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds