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

• ChemBase ID: 195305
• Molecular Formular: C25H22O5
• Molecular Mass: 402.43918
• Monoisotopic Mass: 402.1467238
• SMILES: c12oc(=O)c(c(c1ccc(c2C)OCc1cc2c(cc1)cccc2)C)CCC(=O)O
• Canonical SMILES: OC(=O)CCc1c(=O)oc2c(c1C)ccc(c2C)OCc1ccc2c(c1)cccc2
• InChI: InChI=1S/C25H22O5/c1-15-20-9-11-22(16(2)24(20)30-25(28)21(15)10-12-23(26)27)29-14-17-7-8-18-5-3-4-6-19(18)13-17/h3-9,11,13H,10,12,14H2,1-2H3,(H,26,27)
• InChIKey: REFNXELMZAZXNX-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• PubChem SID: 164251215
• PubChem CID: 1748682

CALCULATED PROPERTIES

• Acid pKa: 3.797796
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 3.412576
• LogD (pH = 7.4): 1.8535069
• Log P: 5.1169004
• Molar Refractivity: 113.6223 cm^3
• Polarizability: 44.951366 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