ethyl 2-({3-[(1-ethoxy-1-oxopropan-2-yl)oxy]-6-oxo-6H-benzo[c]chromen-1-yl}oxy)propanoate

• ChemBase ID: 181129
• Molecular Formular: C23H24O8
• Molecular Mass: 428.43186
• Monoisotopic Mass: 428.14711773
• SMILES: c12c3c(c(=O)oc1cc(cc2OC(C(=O)OCC)C)OC(C(=O)OCC)C)cccc3
• Canonical SMILES: CCOC(=O)C(Oc1cc(OC(C(=O)OCC)C)c2c(c1)oc(=O)c1c2cccc1)C
• InChI: InChI=1S/C23H24O8/c1-5-27-21(24)13(3)29-15-11-18(30-14(4)22(25)28-6-2)20-16-9-7-8-10-17(16)23(26)31-19(20)12-15/h7-14H,5-6H2,1-4H3
• InChIKey: ZKSQWJAJUIHRCI-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: ethyl 2-({3-[(1-ethoxy-1-oxopropan-2-yl)oxy]-6-oxo-6H-benzo[c]chromen-1-yl}oxy)propanoate
• IUPAC Traditional name: ethyl 2-({3-[(1-ethoxy-1-oxopropan-2-yl)oxy]-6-oxobenzo[c]chromen-1-yl}oxy)propanoate

Database IDs

• PubChem SID: 164237039
• PubChem CID: 3772813

CALCULATED PROPERTIES

• H Acceptors: 5
• H Donor: 0
• LogD (pH = 5.5): 3.708884
• LogD (pH = 7.4): 3.708884
• Log P: 3.708884
• Molar Refractivity: 110.0579 cm^3
• Polarizability: 44.432053 Å^3
• Polar Surface Area: 97.36 Å^2
• Rotatable Bonds: 10
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds