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

• ChemBase ID: 196806
• Molecular Formular: C24H26O5
• Molecular Mass: 394.46024
• Monoisotopic Mass: 394.17802393
• SMILES: c12oc(=O)c(c(c1ccc(c2C)OCc1ccc(C(C)(C)C)cc1)C)CC(=O)O
• Canonical SMILES: OC(=O)Cc1c(=O)oc2c(c1C)ccc(c2C)OCc1ccc(cc1)C(C)(C)C
• InChI: InChI=1S/C24H26O5/c1-14-18-10-11-20(15(2)22(18)29-23(27)19(14)12-21(25)26)28-13-16-6-8-17(9-7-16)24(3,4)5/h6-11H,12-13H2,1-5H3,(H,25,26)
• InChIKey: IRPOXEWPNXKWBH-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• PubChem SID: 164252716
• PubChem CID: 1304079

CALCULATED PROPERTIES

• Acid pKa: 3.6120393
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 3.3441687
• LogD (pH = 7.4): 1.8891108
• Log P: 5.227911
• Molar Refractivity: 111.237 cm^3
• Polarizability: 42.891907 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