methyl 2-{[3-(1-benzofuran-2-yl)-6-butyl-4-oxo-4H-chromen-7-yl]oxy}acetate

• ChemBase ID: 181548
• Molecular Formular: C24H22O6
• Molecular Mass: 406.42788
• Monoisotopic Mass: 406.14163842
• SMILES: c1(c2oc3c(c2)cccc3)c(=O)c2c(oc1)cc(c(c2)CCCC)OCC(=O)OC
• Canonical SMILES: CCCCc1cc2c(cc1OCC(=O)OC)occ(c2=O)c1cc2c(o1)cccc2
• InChI: InChI=1S/C24H22O6/c1-3-4-7-15-10-17-21(12-20(15)29-14-23(25)27-2)28-13-18(24(17)26)22-11-16-8-5-6-9-19(16)30-22/h5-6,8-13H,3-4,7,14H2,1-2H3
• InChIKey: MXDFHFQLHKKIKB-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: methyl 2-{[3-(1-benzofuran-2-yl)-6-butyl-4-oxo-4H-chromen-7-yl]oxy}acetate
• IUPAC Traditional name: methyl 2-{[3-(1-benzofuran-2-yl)-6-butyl-4-oxochromen-7-yl]oxy}acetate

Database IDs

• PubChem SID: 164237458
• PubChem CID: 1585242

CALCULATED PROPERTIES

• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): 4.7300262
• LogD (pH = 7.4): 4.7300262
• Log P: 4.7300262
• Molar Refractivity: 110.6199 cm^3
• Polarizability: 43.901947 Å^3
• Polar Surface Area: 74.97 Å^2
• Rotatable Bonds: 8
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds