bis(acetyloxymethyl) 2-[3-oxo-1-phenyl-3-[4-(trifluoromethyl)phenyl]propyl]propanedioate

C25H23F3O9 — CID 66759479

IUPACbis(acetyloxymethyl) 2-[3-oxo-1-phenyl-3-[4-(trifluoromethyl)phenyl]propyl]propanedioate
SMILESCC(=O)OCOC(=O)C(C(=O)OCOC(C)=O)C(CC(=O)c1ccc(C(F)(F)F)cc1)c1ccccc1
InChIInChI=1S/C25H23F3O9/c1-15(29)34-13-36-23(32)22(24(33)37-14-35-16(2)30)20(17-6-4-3-5-7-17)12-21(31)18-8-10-19(11-9-18)25(26,27)28/h3-11,20,22H,12-14H2,1-2H3
InChIKeyKNHNCABHIAKMBD-UHFFFAOYSA-N
MW524.44 g/mol
LogP3.81
Rot. Bonds11

About bis(acetyloxymethyl) 2-[3-oxo-1-phenyl-3-[4-(trifluoromethyl)phenyl]propyl]propanedioate

bis(acetyloxymethyl) 2-[3-oxo-1-phenyl-3-[4-(trifluoromethyl)phenyl]propyl]propanedioate (PubChem CID 66759479) has the molecular formula C25H23F3O9 and a molecular weight of 524.44 g/mol. Its IUPAC name is bis(acetyloxymethyl) 2-[3-oxo-1-phenyl-3-[4-(trifluoromethyl)phenyl]propyl]propanedioate.

Molecular Properties

Compound Namebis(acetyloxymethyl) 2-[3-oxo-1-phenyl-3-[4-(trifluoromethyl)phenyl]propyl]propanedioate
PubChem CID66759479
Molecular FormulaC25H23F3O9
Molecular Weight524.44 g/mol
Exact Mass524.13
IUPAC Namebis(acetyloxymethyl) 2-[3-oxo-1-phenyl-3-[4-(trifluoromethyl)phenyl]propyl]propanedioate
SMILESCC(=O)OCOC(=O)C(C(=O)OCOC(C)=O)C(CC(=O)c1ccc(C(F)(F)F)cc1)c1ccccc1
InChIInChI=1S/C25H23F3O9/c1-15(29)34-13-36-23(32)22(24(33)37-14-35-16(2)30)20(17-6-4-3-5-7-17)12-21(31)18-8-10-19(11-9-18)25(26,27)28/h3-11,20,22H,12-14H2,1-2H3
InChIKeyKNHNCABHIAKMBD-UHFFFAOYSA-N
XLogP3.81
TPSA122.27 Ų
H-Bond Donors
H-Bond Acceptors9
Rotatable Bonds11
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500524.44
LogP ≤ 53.81
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}, {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of bis(acetyloxymethyl) 2-[3-oxo-1-phenyl-3-[4-(trifluoromethyl)phenyl]propyl]propanedioate?
The IUPAC name of bis(acetyloxymethyl) 2-[3-oxo-1-phenyl-3-[4-(trifluoromethyl)phenyl]propyl]propanedioate (CID 66759479) is bis(acetyloxymethyl) 2-[3-oxo-1-phenyl-3-[4-(trifluoromethyl)phenyl]propyl]propanedioate.
What is the SMILES notation for bis(acetyloxymethyl) 2-[3-oxo-1-phenyl-3-[4-(trifluoromethyl)phenyl]propyl]propanedioate?
The canonical SMILES for bis(acetyloxymethyl) 2-[3-oxo-1-phenyl-3-[4-(trifluoromethyl)phenyl]propyl]propanedioate is CC(=O)OCOC(=O)C(C(=O)OCOC(C)=O)C(CC(=O)c1ccc(C(F)(F)F)cc1)c1ccccc1.
What is the InChIKey of bis(acetyloxymethyl) 2-[3-oxo-1-phenyl-3-[4-(trifluoromethyl)phenyl]propyl]propanedioate?
The InChIKey is KNHNCABHIAKMBD-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H23F3O9/c1-15(29)34-13-36-23(32)22(24(33)37-14-35-16(2)30)20(17-6-4-3-5-7-17)12-21(31)18-8-10-19(11-9-18)25(26,27)28/h3-11,20,22H,12-14H2,1-2H3.
What are the key properties of bis(acetyloxymethyl) 2-[3-oxo-1-phenyl-3-[4-(trifluoromethyl)phenyl]propyl]propanedioate?
bis(acetyloxymethyl) 2-[3-oxo-1-phenyl-3-[4-(trifluoromethyl)phenyl]propyl]propanedioate has a molecular weight of 524.44 g/mol, XLogP of 3.81, 11 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for bis(acetyloxymethyl) 2-[3-oxo-1-phenyl-3-[4-(trifluoromethyl)phenyl]propyl]propanedioate is sourced from PubChem (CID 66759479), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).