2-[1-(4-chlorophenyl)-3-oxo-3-[4-(trifluoromethyl)phenyl]propyl]propanedioic acid

C19H14ClF3O5 — CID 66759562

IUPAC2-[1-(4-chlorophenyl)-3-oxo-3-[4-(trifluoromethyl)phenyl]propyl]propanedioic acid
SMILESO=C(CC(c1ccc(Cl)cc1)C(C(=O)O)C(=O)O)c1ccc(C(F)(F)F)cc1
InChIInChI=1S/C19H14ClF3O5/c20-13-7-3-10(4-8-13)14(16(17(25)26)18(27)28)9-15(24)11-1-5-12(6-2-11)19(21,22)23/h1-8,14,16H,9H2,(H,25,26)(H,27,28)
InChIKeyZISIKDAFSNLTLU-UHFFFAOYSA-N
MW414.76 g/mol
LogP4.50
Rot. Bonds7

About 2-[1-(4-chlorophenyl)-3-oxo-3-[4-(trifluoromethyl)phenyl]propyl]propanedioic acid

2-[1-(4-chlorophenyl)-3-oxo-3-[4-(trifluoromethyl)phenyl]propyl]propanedioic acid (PubChem CID 66759562) has the molecular formula C19H14ClF3O5 and a molecular weight of 414.76 g/mol. Its IUPAC name is 2-[1-(4-chlorophenyl)-3-oxo-3-[4-(trifluoromethyl)phenyl]propyl]propanedioic acid.

Molecular Properties

Compound Name2-[1-(4-chlorophenyl)-3-oxo-3-[4-(trifluoromethyl)phenyl]propyl]propanedioic acid
PubChem CID66759562
Molecular FormulaC19H14ClF3O5
Molecular Weight414.76 g/mol
Exact Mass414.05
IUPAC Name2-[1-(4-chlorophenyl)-3-oxo-3-[4-(trifluoromethyl)phenyl]propyl]propanedioic acid
SMILESO=C(CC(c1ccc(Cl)cc1)C(C(=O)O)C(=O)O)c1ccc(C(F)(F)F)cc1
InChIInChI=1S/C19H14ClF3O5/c20-13-7-3-10(4-8-13)14(16(17(25)26)18(27)28)9-15(24)11-1-5-12(6-2-11)19(21,22)23/h1-8,14,16H,9H2,(H,25,26)(H,27,28)
InChIKeyZISIKDAFSNLTLU-UHFFFAOYSA-N
XLogP4.50
TPSA91.67 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500414.76
LogP ≤ 54.50
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-[1-(4-chlorophenyl)-3-oxo-3-[4-(trifluoromethyl)phenyl]propyl]propanedioic acid?
The IUPAC name of 2-[1-(4-chlorophenyl)-3-oxo-3-[4-(trifluoromethyl)phenyl]propyl]propanedioic acid (CID 66759562) is 2-[1-(4-chlorophenyl)-3-oxo-3-[4-(trifluoromethyl)phenyl]propyl]propanedioic acid.
What is the SMILES notation for 2-[1-(4-chlorophenyl)-3-oxo-3-[4-(trifluoromethyl)phenyl]propyl]propanedioic acid?
The canonical SMILES for 2-[1-(4-chlorophenyl)-3-oxo-3-[4-(trifluoromethyl)phenyl]propyl]propanedioic acid is O=C(CC(c1ccc(Cl)cc1)C(C(=O)O)C(=O)O)c1ccc(C(F)(F)F)cc1.
What is the InChIKey of 2-[1-(4-chlorophenyl)-3-oxo-3-[4-(trifluoromethyl)phenyl]propyl]propanedioic acid?
The InChIKey is ZISIKDAFSNLTLU-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H14ClF3O5/c20-13-7-3-10(4-8-13)14(16(17(25)26)18(27)28)9-15(24)11-1-5-12(6-2-11)19(21,22)23/h1-8,14,16H,9H2,(H,25,26)(H,27,28).
What are the key properties of 2-[1-(4-chlorophenyl)-3-oxo-3-[4-(trifluoromethyl)phenyl]propyl]propanedioic acid?
2-[1-(4-chlorophenyl)-3-oxo-3-[4-(trifluoromethyl)phenyl]propyl]propanedioic acid has a molecular weight of 414.76 g/mol, XLogP of 4.50, 7 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[1-(4-chlorophenyl)-3-oxo-3-[4-(trifluoromethyl)phenyl]propyl]propanedioic acid is sourced from PubChem (CID 66759562), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).