(E)-6-cyano-5-hydroxy-7-oxo-7-[4-(trifluoromethyl)anilino]hept-5-enoic acid

C15H13F3N2O4 — CID 69449324

IUPAC(E)-6-cyano-5-hydroxy-7-oxo-7-[4-(trifluoromethyl)anilino]hept-5-enoic acid
SMILESN#C/C(C(=O)Nc1ccc(C(F)(F)F)cc1)=C(\O)CCCC(=O)O
InChIInChI=1S/C15H13F3N2O4/c16-15(17,18)9-4-6-10(7-5-9)20-14(24)11(8-19)12(21)2-1-3-13(22)23/h4-7,21H,1-3H2,(H,20,24)(H,22,23)/b12-11+
InChIKeyFGQNJVFTQLJVDT-VAWYXSNFSA-N
MW342.27 g/mol
LogP3.23
Rot. Bonds6

About (E)-6-cyano-5-hydroxy-7-oxo-7-[4-(trifluoromethyl)anilino]hept-5-enoic acid

(E)-6-cyano-5-hydroxy-7-oxo-7-[4-(trifluoromethyl)anilino]hept-5-enoic acid (PubChem CID 69449324) has the molecular formula C15H13F3N2O4 and a molecular weight of 342.27 g/mol. Its IUPAC name is (E)-6-cyano-5-hydroxy-7-oxo-7-[4-(trifluoromethyl)anilino]hept-5-enoic acid.

Molecular Properties

Compound Name(E)-6-cyano-5-hydroxy-7-oxo-7-[4-(trifluoromethyl)anilino]hept-5-enoic acid
PubChem CID69449324
Molecular FormulaC15H13F3N2O4
Molecular Weight342.27 g/mol
Exact Mass342.08
IUPAC Name(E)-6-cyano-5-hydroxy-7-oxo-7-[4-(trifluoromethyl)anilino]hept-5-enoic acid
SMILESN#C/C(C(=O)Nc1ccc(C(F)(F)F)cc1)=C(\O)CCCC(=O)O
InChIInChI=1S/C15H13F3N2O4/c16-15(17,18)9-4-6-10(7-5-9)20-14(24)11(8-19)12(21)2-1-3-13(22)23/h4-7,21H,1-3H2,(H,20,24)(H,22,23)/b12-11+
InChIKeyFGQNJVFTQLJVDT-VAWYXSNFSA-N
XLogP3.23
TPSA110.42 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500342.27
LogP ≤ 53.23
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}, {'alert_name': 'conjugated_nitrile_group', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (E)-6-cyano-5-hydroxy-7-oxo-7-[4-(trifluoromethyl)anilino]hept-5-enoic acid?
The IUPAC name of (E)-6-cyano-5-hydroxy-7-oxo-7-[4-(trifluoromethyl)anilino]hept-5-enoic acid (CID 69449324) is (E)-6-cyano-5-hydroxy-7-oxo-7-[4-(trifluoromethyl)anilino]hept-5-enoic acid.
What is the SMILES notation for (E)-6-cyano-5-hydroxy-7-oxo-7-[4-(trifluoromethyl)anilino]hept-5-enoic acid?
The canonical SMILES for (E)-6-cyano-5-hydroxy-7-oxo-7-[4-(trifluoromethyl)anilino]hept-5-enoic acid is N#C/C(C(=O)Nc1ccc(C(F)(F)F)cc1)=C(\O)CCCC(=O)O.
What is the InChIKey of (E)-6-cyano-5-hydroxy-7-oxo-7-[4-(trifluoromethyl)anilino]hept-5-enoic acid?
The InChIKey is FGQNJVFTQLJVDT-VAWYXSNFSA-N. The full InChI is InChI=1S/C15H13F3N2O4/c16-15(17,18)9-4-6-10(7-5-9)20-14(24)11(8-19)12(21)2-1-3-13(22)23/h4-7,21H,1-3H2,(H,20,24)(H,22,23)/b12-11+.
What are the key properties of (E)-6-cyano-5-hydroxy-7-oxo-7-[4-(trifluoromethyl)anilino]hept-5-enoic acid?
(E)-6-cyano-5-hydroxy-7-oxo-7-[4-(trifluoromethyl)anilino]hept-5-enoic acid has a molecular weight of 342.27 g/mol, XLogP of 3.23, 6 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-6-cyano-5-hydroxy-7-oxo-7-[4-(trifluoromethyl)anilino]hept-5-enoic acid is sourced from PubChem (CID 69449324), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).