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

• ChemBase ID: 180608
• Molecular Formular: C25H26O8
• Molecular Mass: 454.46914
• Monoisotopic Mass: 454.16276779
• SMILES: c1(c2c(oc(=O)c1)cc(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(=O)cc2c1ccccc1)C
• InChI: InChI=1S/C25H26O8/c1-5-29-24(27)15(3)31-18-12-20(32-16(4)25(28)30-6-2)23-19(17-10-8-7-9-11-17)14-22(26)33-21(23)13-18/h7-16H,5-6H2,1-4H3
• InChIKey: YUFVRMIMSPFWJK-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• PubChem SID: 164236518
• PubChem CID: 4316931

CALCULATED PROPERTIES

• H Acceptors: 5
• H Donor: 0
• LogD (pH = 5.5): 4.000115
• LogD (pH = 7.4): 4.000115
• Log P: 4.000115
• Molar Refractivity: 128.2201 cm^3
• Polarizability: 46.625065 Å^3
• Polar Surface Area: 97.36 Å^2
• Rotatable Bonds: 11
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds