3-(2,5-dimethylphenoxy)-4-oxo-4H-chromen-7-yl furan-2-carboxylate

• ChemBase ID: 191903
• Molecular Formular: C22H16O6
• Molecular Mass: 376.35884
• Monoisotopic Mass: 376.09468823
• SMILES: c1(c(=O)c2c(oc1)cc(OC(=O)c1occc1)cc2)Oc1c(ccc(c1)C)C
• Canonical SMILES: Cc1ccc(c(c1)Oc1coc2c(c1=O)ccc(c2)OC(=O)c1ccco1)C
• InChI: InChI=1S/C22H16O6/c1-13-5-6-14(2)18(10-13)28-20-12-26-19-11-15(7-8-16(19)21(20)23)27-22(24)17-4-3-9-25-17/h3-12H,1-2H3
• InChIKey: YOEDCFZDBYZXCK-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-(2,5-dimethylphenoxy)-4-oxo-4H-chromen-7-yl furan-2-carboxylate
• IUPAC Traditional name: 3-(2,5-dimethylphenoxy)-4-oxochromen-7-yl furan-2-carboxylate

Database IDs

• PubChem SID: 164247813
• PubChem CID: 1047855

CALCULATED PROPERTIES

• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): 4.9750338
• LogD (pH = 7.4): 4.9750338
• Log P: 4.9750338
• Molar Refractivity: 101.7916 cm^3
• Polarizability: 38.45166 Å^3
• Polar Surface Area: 74.97 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds