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

• ChemBase ID: 197590
• Molecular Formular: C24H26O5
• Molecular Mass: 394.46024
• Monoisotopic Mass: 394.17802393
• SMILES: c1(c(=O)oc2c(c1C)ccc(c2)OCc1ccc(C(C)(C)C)cc1)CCC(=O)O
• Canonical SMILES: OC(=O)CCc1c(=O)oc2c(c1C)ccc(c2)OCc1ccc(cc1)C(C)(C)C
• InChI: InChI=1S/C24H26O5/c1-15-19-10-9-18(13-21(19)29-23(27)20(15)11-12-22(25)26)28-14-16-5-7-17(8-6-16)24(2,3)4/h5-10,13H,11-12,14H2,1-4H3,(H,25,26)
• InChIKey: HLPQFZFGAZNVOH-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• PubChem SID: 164253500
• PubChem CID: 1751353

CALCULATED PROPERTIES

• Acid pKa: 3.651052
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 3.3129735
• LogD (pH = 7.4): 1.834523
• Log P: 5.1590586
• Molar Refractivity: 110.7968 cm^3
• Polarizability: 42.966694 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