ethyl 2-{[3-(1-benzofuran-2-yl)-4-oxo-6-propyl-4H-chromen-7-yl]oxy}propanoate

• ChemBase ID: 184739
• Molecular Formular: C25H24O6
• Molecular Mass: 420.45446
• Monoisotopic Mass: 420.15728849
• SMILES: c1(c2oc3c(c2)cccc3)c(=O)c2c(oc1)cc(OC(C(=O)OCC)C)c(c2)CCC
• Canonical SMILES: CCOC(=O)C(Oc1cc2occ(c(=O)c2cc1CCC)c1cc2c(o1)cccc2)C
• InChI: InChI=1S/C25H24O6/c1-4-8-16-11-18-22(13-21(16)30-15(3)25(27)28-5-2)29-14-19(24(18)26)23-12-17-9-6-7-10-20(17)31-23/h6-7,9-15H,4-5,8H2,1-3H3
• InChIKey: GPBQTKDSISUOPC-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: ethyl 2-{[3-(1-benzofuran-2-yl)-4-oxo-6-propyl-4H-chromen-7-yl]oxy}propanoate
• IUPAC Traditional name: ethyl 2-{[3-(1-benzofuran-2-yl)-4-oxo-6-propylchromen-7-yl]oxy}propanoate

Database IDs

• PubChem SID: 164240649
• PubChem CID: 3469723

CALCULATED PROPERTIES

• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): 5.21103
• LogD (pH = 7.4): 5.21103
• Log P: 5.21103
• Molar Refractivity: 115.2614 cm^3
• Polarizability: 45.742992 Å^3
• Polar Surface Area: 74.97 Å^2
• Rotatable Bonds: 8
• Lipinski's Rule of Five: false

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds