ethyl 2-({7-[(1-ethoxy-1-oxopropan-2-yl)oxy]-4-oxo-2-phenyl-4H-chromen-5-yl}oxy)propanoate

• ChemBase ID: 184853
• Molecular Formular: C25H26O8
• Molecular Mass: 454.46914
• Monoisotopic Mass: 454.16276779
• SMILES: c12c(=O)cc(oc1cc(cc2OC(C(=O)OCC)C)OC(C(=O)OCC)C)c1ccccc1
• Canonical SMILES: CCOC(=O)C(Oc1cc(OC(C(=O)OCC)C)c2c(c1)oc(cc2=O)c1ccccc1)C
• InChI: InChI=1S/C25H26O8/c1-5-29-24(27)15(3)31-18-12-21(32-16(4)25(28)30-6-2)23-19(26)14-20(33-22(23)13-18)17-10-8-7-9-11-17/h7-16H,5-6H2,1-4H3
• InChIKey: CSPOYJOHOGVMGD-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: ethyl 2-({7-[(1-ethoxy-1-oxopropan-2-yl)oxy]-4-oxo-2-phenyl-4H-chromen-5-yl}oxy)propanoate
• IUPAC Traditional name: ethyl 2-({7-[(1-ethoxy-1-oxopropan-2-yl)oxy]-4-oxo-2-phenylchromen-5-yl}oxy)propanoate

Database IDs

• PubChem SID: 164240763
• PubChem CID: 2817965

CALCULATED PROPERTIES

• Acid pKa: 15.322265
• H Acceptors: 6
• H Donor: 0
• LogD (pH = 5.5): 3.7509418
• LogD (pH = 7.4): 3.7509418
• Log P: 3.7509418
• Molar Refractivity: 120.09 cm^3
• Polarizability: 46.61029 Å^3
• Polar Surface Area: 97.36 Å^2
• Rotatable Bonds: 11
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Rare Derivatives of Natural Compounds