ethyl 2-({4-oxo-3-[4-(propan-2-yloxy)phenyl]-4H-chromen-7-yl}oxy)propanoate

• ChemBase ID: 182166
• Molecular Formular: C23H24O6
• Molecular Mass: 396.43306
• Monoisotopic Mass: 396.15728849
• SMILES: c1(c(=O)c2c(oc1)cc(OC(C(=O)OCC)C)cc2)c1ccc(OC(C)C)cc1
• Canonical SMILES: CCOC(=O)C(Oc1ccc2c(c1)occ(c2=O)c1ccc(cc1)OC(C)C)C
• InChI: InChI=1S/C23H24O6/c1-5-26-23(25)15(4)29-18-10-11-19-21(12-18)27-13-20(22(19)24)16-6-8-17(9-7-16)28-14(2)3/h6-15H,5H2,1-4H3
• InChIKey: KTNSUELVXKUIRL-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: ethyl 2-({4-oxo-3-[4-(propan-2-yloxy)phenyl]-4H-chromen-7-yl}oxy)propanoate
• IUPAC Traditional name: ethyl 2-{[3-(4-isopropoxyphenyl)-4-oxochromen-7-yl]oxy}propanoate

Database IDs

• PubChem SID: 164238076
• PubChem CID: 3839226

CALCULATED PROPERTIES

• H Acceptors: 5
• H Donor: 0
• LogD (pH = 5.5): 4.3450584
• LogD (pH = 7.4): 4.3450584
• Log P: 4.3450584
• Molar Refractivity: 107.9302 cm^3
• Polarizability: 42.12286 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