3-{7-[(4-tert-butylphenyl)methoxy]-4,8-dimethyl-2-oxo-2H-chromen-3-yl}propanoic acid

• ChemBase ID: 197320
• Molecular Formular: C25H28O5
• Molecular Mass: 408.48682
• Monoisotopic Mass: 408.193674
• SMILES: c12oc(=O)c(c(c1ccc(c2C)OCc1ccc(C(C)(C)C)cc1)C)CCC(=O)O
• Canonical SMILES: OC(=O)CCc1c(=O)oc2c(c1C)ccc(c2C)OCc1ccc(cc1)C(C)(C)C
• InChI: InChI=1S/C25H28O5/c1-15-19-10-12-21(29-14-17-6-8-18(9-7-17)25(3,4)5)16(2)23(19)30-24(28)20(15)11-13-22(26)27/h6-10,12H,11,13-14H2,1-5H3,(H,26,27)
• InChIKey: OGYNSERDTRJXNC-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-{7-[(4-tert-butylphenyl)methoxy]-4,8-dimethyl-2-oxo-2H-chromen-3-yl}propanoic acid
• IUPAC Traditional name: 3-{7-[(4-tert-butylphenyl)methoxy]-4,8-dimethyl-2-oxochromen-3-yl}propanoic acid

Database IDs

• PubChem SID: 164253230
• PubChem CID: 1750888

CALCULATED PROPERTIES

• Acid pKa: 3.7977962
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 3.9681556
• LogD (pH = 7.4): 2.4090865
• Log P: 5.6724796
• Molar Refractivity: 115.838 cm^3
• Polarizability: 44.732773 Å^3
• Polar Surface Area: 72.83 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: false

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds