4-{[(2-oxo-4-propyl-2H-chromen-7-yl)oxy]methyl}benzoic acid

• ChemBase ID: 186800
• Molecular Formular: C20H18O5
• Molecular Mass: 338.35392
• Monoisotopic Mass: 338.11542368
• SMILES: c12oc(=O)cc(c1ccc(c2)OCc1ccc(C(=O)O)cc1)CCC
• Canonical SMILES: CCCc1cc(=O)oc2c1ccc(c2)OCc1ccc(cc1)C(=O)O
• InChI: InChI=1S/C20H18O5/c1-2-3-15-10-19(21)25-18-11-16(8-9-17(15)18)24-12-13-4-6-14(7-5-13)20(22)23/h4-11H,2-3,12H2,1H3,(H,22,23)
• InChIKey: PSVAWTCLEAVBHQ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-{[(2-oxo-4-propyl-2H-chromen-7-yl)oxy]methyl}benzoic acid
• IUPAC Traditional name: 4-{[(2-oxo-4-propylchromen-7-yl)oxy]methyl}benzoic acid

Database IDs

• PubChem SID: 164242710
• PubChem CID: 726399

CALCULATED PROPERTIES

• Acid pKa: 4.0630126
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 2.74719
• LogD (pH = 7.4): 1.0744562
• Log P: 4.196276
• Molar Refractivity: 93.3646 cm^3
• Polarizability: 35.657333 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