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

• ChemBase ID: 196341
• Molecular Formular: C22H20O5
• Molecular Mass: 364.3912
• Monoisotopic Mass: 364.13107374
• SMILES: c1(c(=O)oc2c(c1C)ccc(c2)OC/C=C/c1ccccc1)CCC(=O)O
• Canonical SMILES: OC(=O)CCc1c(=O)oc2c(c1C)ccc(c2)OC/C=C/c1ccccc1
• InChI: InChI=1S/C22H20O5/c1-15-18-10-9-17(26-13-5-8-16-6-3-2-4-7-16)14-20(18)27-22(25)19(15)11-12-21(23)24/h2-10,14H,11-13H2,1H3,(H,23,24)/b8-5+
• InChIKey: PKFXSDUFDMDCIH-VMPITWQZSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• PubChem SID: 164252251
• PubChem CID: 1800647

CALCULATED PROPERTIES

• Acid pKa: 3.651314
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 2.378086
• LogD (pH = 7.4): 0.89948094
• Log P: 4.223918
• Molar Refractivity: 102.4495 cm^3
• Polarizability: 39.199986 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