2-[4,8-dimethyl-7-(naphthalen-2-ylmethoxy)-2-oxo-2H-chromen-3-yl]acetic acid

• ChemBase ID: 197321
• Molecular Formular: C24H20O5
• Molecular Mass: 388.4126
• Monoisotopic Mass: 388.13107374
• SMILES: c12oc(=O)c(c(c1ccc(c2C)OCc1cc2c(cc1)cccc2)C)CC(=O)O
• Canonical SMILES: OC(=O)Cc1c(=O)oc2c(c1C)ccc(c2C)OCc1ccc2c(c1)cccc2
• InChI: InChI=1S/C24H20O5/c1-14-19-9-10-21(15(2)23(19)29-24(27)20(14)12-22(25)26)28-13-16-7-8-17-5-3-4-6-18(17)11-16/h3-11H,12-13H2,1-2H3,(H,25,26)
• InChIKey: YLZWOTOTSYYLPU-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-[4,8-dimethyl-7-(naphthalen-2-ylmethoxy)-2-oxo-2H-chromen-3-yl]acetic acid
• IUPAC Traditional name: [4,8-dimethyl-7-(naphthalen-2-ylmethoxy)-2-oxochromen-3-yl]acetic acid

Database IDs

• PubChem SID: 164253231
• PubChem CID: 1296872

CALCULATED PROPERTIES

• Acid pKa: 3.6120393
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 2.788589
• LogD (pH = 7.4): 1.3335313
• Log P: 4.672332
• Molar Refractivity: 109.0213 cm^3
• Polarizability: 43.10755 Å^3
• Polar Surface Area: 72.83 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds