methyl 4-({7-[(2-methylprop-2-en-1-yl)oxy]-4-oxo-4H-chromen-3-yl}oxy)benzoate

• ChemBase ID: 201227
• Molecular Formular: C21H18O6
• Molecular Mass: 366.36402
• Monoisotopic Mass: 366.1103383
• SMILES: c1(c(=O)c2c(oc1)cc(OCC(=C)C)cc2)Oc1ccc(C(=O)OC)cc1
• Canonical SMILES: COC(=O)c1ccc(cc1)Oc1coc2c(c1=O)ccc(c2)OCC(=C)C
• InChI: InChI=1S/C21H18O6/c1-13(2)11-25-16-8-9-17-18(10-16)26-12-19(20(17)22)27-15-6-4-14(5-7-15)21(23)24-3/h4-10,12H,1,11H2,2-3H3
• InChIKey: XNFPIFPPCGOSBQ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: methyl 4-({7-[(2-methylprop-2-en-1-yl)oxy]-4-oxo-4H-chromen-3-yl}oxy)benzoate
• IUPAC Traditional name: methyl 4-({7-[(2-methylprop-2-en-1-yl)oxy]-4-oxochromen-3-yl}oxy)benzoate

Database IDs

• PubChem SID: 164257137
• PubChem CID: 1759351

CALCULATED PROPERTIES

• H Acceptors: 5
• H Donor: 0
• LogD (pH = 5.5): 4.0469255
• LogD (pH = 7.4): 4.0469255
• Log P: 4.0469255
• Molar Refractivity: 99.4486 cm^3
• Polarizability: 38.106544 Å^3
• Polar Surface Area: 71.06 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds