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

• ChemBase ID: 198578
• Molecular Formular: C23H22O6
• Molecular Mass: 394.41718
• Monoisotopic Mass: 394.14163842
• SMILES: c1(c(=O)c2c(oc1C)cc(OCC(=C)C)cc2)Oc1ccc(C(=O)OCC)cc1
• Canonical SMILES: CCOC(=O)c1ccc(cc1)Oc1c(C)oc2c(c1=O)ccc(c2)OCC(=C)C
• InChI: InChI=1S/C23H22O6/c1-5-26-23(25)16-6-8-17(9-7-16)29-22-15(4)28-20-12-18(27-13-14(2)3)10-11-19(20)21(22)24/h6-12H,2,5,13H2,1,3-4H3
• InChIKey: IPHYOHXKGMIFOM-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• PubChem SID: 164254488
• PubChem CID: 1802763

CALCULATED PROPERTIES

• H Acceptors: 5
• H Donor: 0
• LogD (pH = 5.5): 4.6058064
• LogD (pH = 7.4): 4.6058064
• Log P: 4.6058064
• Molar Refractivity: 110.0163 cm^3
• Polarizability: 41.782246 Å^3
• Polar Surface Area: 71.06 Å^2
• Rotatable Bonds: 8
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds