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

• ChemBase ID: 197767
• Molecular Formular: C25H28O5
• Molecular Mass: 408.48682
• Monoisotopic Mass: 408.193674
• SMILES: c1(c(=O)oc2c(c1C)ccc(c2)OCc1c(c(c(c(c1C)C)C)C)C)CCC(=O)O
• Canonical SMILES: OC(=O)CCc1c(=O)oc2c(c1C)ccc(c2)OCc1c(C)c(C)c(c(c1C)C)C
• InChI: InChI=1S/C25H28O5/c1-13-14(2)16(4)22(17(5)15(13)3)12-29-19-7-8-20-18(6)21(9-10-24(26)27)25(28)30-23(20)11-19/h7-8,11H,9-10,12H2,1-6H3,(H,26,27)
• InChIKey: JFJPTKMCCOZELF-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• PubChem SID: 164253677
• PubChem CID: 3340544

CALCULATED PROPERTIES

• Acid pKa: 3.6510437
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 4.3350163
• LogD (pH = 7.4): 2.8565705
• Log P: 6.181109
• Molar Refractivity: 117.3369 cm^3
• Polarizability: 44.501514 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