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

• ChemBase ID: 196404
• Molecular Formular: C21H18O5
• Molecular Mass: 350.36462
• Monoisotopic Mass: 350.11542368
• SMILES: c1(c(=O)oc2c(c1C)ccc(c2)OC/C=C/c1ccccc1)CC(=O)O
• Canonical SMILES: OC(=O)Cc1c(=O)oc2c(c1C)ccc(c2)OC/C=C/c1ccccc1
• InChI: InChI=1S/C21H18O5/c1-14-17-10-9-16(25-11-5-8-15-6-3-2-4-7-15)12-19(17)26-21(24)18(14)13-20(22)23/h2-10,12H,11,13H2,1H3,(H,22,23)/b8-5+
• InChIKey: MEVDERFGWLYROI-VMPITWQZSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• PubChem SID: 164252314
• PubChem CID: 1800802

CALCULATED PROPERTIES

• Acid pKa: 3.4595244
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 1.7487975
• LogD (pH = 7.4): 0.39226604
• Log P: 3.779349
• Molar Refractivity: 97.8485 cm^3
• Polarizability: 37.359688 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