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

• ChemBase ID: 200284
• Molecular Formular: C23H22O6
• Molecular Mass: 394.41718
• Monoisotopic Mass: 394.14163842
• SMILES: c1(c(=O)c2c(oc1)cc(cc2)OCC=C(C)C)Oc1ccc(C(=O)OCC)cc1
• Canonical SMILES: CCOC(=O)c1ccc(cc1)Oc1coc2c(c1=O)ccc(c2)OCC=C(C)C
• InChI: InChI=1S/C23H22O6/c1-4-26-23(25)16-5-7-17(8-6-16)29-21-14-28-20-13-18(27-12-11-15(2)3)9-10-19(20)22(21)24/h5-11,13-14H,4,12H2,1-3H3
• InChIKey: MXTKGBFHQXMAPY-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• PubChem SID: 164256194
• PubChem CID: 1757478

CALCULATED PROPERTIES

• H Acceptors: 5
• H Donor: 0
• LogD (pH = 5.5): 4.7903686
• LogD (pH = 7.4): 4.7903686
• Log P: 4.7903686
• Molar Refractivity: 109.8707 cm^3
• Polarizability: 41.782516 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