4-{[(3-benzyl-4-methyl-2-oxo-2H-chromen-7-yl)oxy]methyl}benzoic acid

• ChemBase ID: 187715
• Molecular Formular: C25H20O5
• Molecular Mass: 400.4233
• Monoisotopic Mass: 400.13107374
• SMILES: c1(c(=O)oc2c(c1C)ccc(c2)OCc1ccc(C(=O)O)cc1)Cc1ccccc1
• Canonical SMILES: O=c1oc2cc(OCc3ccc(cc3)C(=O)O)ccc2c(c1Cc1ccccc1)C
• InChI: InChI=1S/C25H20O5/c1-16-21-12-11-20(29-15-18-7-9-19(10-8-18)24(26)27)14-23(21)30-25(28)22(16)13-17-5-3-2-4-6-17/h2-12,14H,13,15H2,1H3,(H,26,27)
• InChIKey: XYTMZIZVSLIKBW-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-{[(3-benzyl-4-methyl-2-oxo-2H-chromen-7-yl)oxy]methyl}benzoic acid
• IUPAC Traditional name: 4-{[(3-benzyl-4-methyl-2-oxochromen-7-yl)oxy]methyl}benzoic acid

Database IDs

• PubChem SID: 164243625
• PubChem CID: 978403

CALCULATED PROPERTIES

• Acid pKa: 4.0630126
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 3.831976
• LogD (pH = 7.4): 2.159242
• Log P: 5.281062
• Molar Refractivity: 113.2157 cm^3
• Polarizability: 43.400738 Å^3
• Polar Surface Area: 72.83 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: false

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds