3-{7-[(2,5-dimethylphenyl)methoxy]-4-methyl-2-oxo-2H-chromen-3-yl}propanoic acid

• ChemBase ID: 196776
• Molecular Formular: C22H22O5
• Molecular Mass: 366.40708
• Monoisotopic Mass: 366.1467238
• SMILES: c1(c(=O)oc2c(c1C)ccc(c2)OCc1c(ccc(c1)C)C)CCC(=O)O
• Canonical SMILES: OC(=O)CCc1c(=O)oc2c(c1C)ccc(c2)OCc1cc(C)ccc1C
• InChI: InChI=1S/C22H22O5/c1-13-4-5-14(2)16(10-13)12-26-17-6-7-18-15(3)19(8-9-21(23)24)22(25)27-20(18)11-17/h4-7,10-11H,8-9,12H2,1-3H3,(H,23,24)
• InChIKey: JJKGENTWQOCGAK-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-{7-[(2,5-dimethylphenyl)methoxy]-4-methyl-2-oxo-2H-chromen-3-yl}propanoic acid
• IUPAC Traditional name: 3-{7-[(2,5-dimethylphenyl)methoxy]-4-methyl-2-oxochromen-3-yl}propanoic acid

Database IDs

• PubChem SID: 164252686
• PubChem CID: 1749571

CALCULATED PROPERTIES

• Acid pKa: 3.6510477
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 2.7947562
• LogD (pH = 7.4): 1.3163079
• Log P: 4.640845
• Molar Refractivity: 102.2133 cm^3
• Polarizability: 39.21227 Å^3
• Polar Surface Area: 72.83 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds