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

• ChemBase ID: 196099
• Molecular Formular: C22H22O5
• Molecular Mass: 366.40708
• Monoisotopic Mass: 366.1467238
• SMILES: c1(c(=O)oc2c(c1C)ccc(c2)OCc1cc(cc(c1)C)C)CCC(=O)O
• Canonical SMILES: OC(=O)CCc1c(=O)oc2c(c1C)ccc(c2)OCc1cc(C)cc(c1)C
• InChI: InChI=1S/C22H22O5/c1-13-8-14(2)10-16(9-13)12-26-17-4-5-18-15(3)19(6-7-21(23)24)22(25)27-20(18)11-17/h4-5,8-11H,6-7,12H2,1-3H3,(H,23,24)
• InChIKey: RAFUHJJIJRVEJH-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• PubChem SID: 164252009
• PubChem CID: 1800079

CALCULATED PROPERTIES

• Acid pKa: 3.6510518
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 2.79476
• LogD (pH = 7.4): 1.3163095
• Log P: 4.640845
• Molar Refractivity: 102.2133 cm^3
• Polarizability: 39.21231 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