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

• ChemBase ID: 193629
• Molecular Formular: C21H20O5
• Molecular Mass: 352.3805
• Monoisotopic Mass: 352.13107374
• SMILES: c1(c(=O)c2c(oc1)cc(OC(=O)C(C)C)cc2)Oc1c(ccc(c1)C)C
• Canonical SMILES: O=C(C(C)C)Oc1ccc2c(c1)occ(c2=O)Oc1cc(C)ccc1C
• InChI: InChI=1S/C21H20O5/c1-12(2)21(23)25-15-7-8-16-18(10-15)24-11-19(20(16)22)26-17-9-13(3)5-6-14(17)4/h5-12H,1-4H3
• InChIKey: SCSHURJXFNYPEV-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• PubChem SID: 164249539
• PubChem CID: 1187102

CALCULATED PROPERTIES

• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): 5.1041346
• LogD (pH = 7.4): 5.1041346
• Log P: 5.1041346
• Molar Refractivity: 97.9316 cm^3
• Polarizability: 37.51637 Å^3
• Polar Surface Area: 61.83 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: false

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds