2-methyl-4-oxo-3-[4-(propan-2-yl)phenoxy]-4H-chromen-7-yl acetate

• ChemBase ID: 180618
• Molecular Formular: C21H20O5
• Molecular Mass: 352.3805
• Monoisotopic Mass: 352.13107374
• SMILES: c1(c(=O)c2c(oc1C)cc(OC(=O)C)cc2)Oc1ccc(cc1)C(C)C
• Canonical SMILES: CC(=O)Oc1ccc2c(c1)oc(c(c2=O)Oc1ccc(cc1)C(C)C)C
• InChI: InChI=1S/C21H20O5/c1-12(2)15-5-7-16(8-6-15)26-21-13(3)24-19-11-17(25-14(4)22)9-10-18(19)20(21)23/h5-12H,1-4H3
• InChIKey: NQPIFKWXRQCXAG-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-methyl-4-oxo-3-[4-(propan-2-yl)phenoxy]-4H-chromen-7-yl acetate
• IUPAC Traditional name: 3-(4-isopropylphenoxy)-2-methyl-4-oxochromen-7-yl acetate

Database IDs

• PubChem SID: 164236528
• PubChem CID: 1747488

CALCULATED PROPERTIES

• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): 4.2808514
• LogD (pH = 7.4): 4.2808514
• Log P: 4.2808514
• Molar Refractivity: 98.6577 cm^3
• Polarizability: 37.589634 Å^3
• Polar Surface Area: 61.83 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds