[[4-[(Z)-1,4,4,4-tetrafluoro-3-(3,4,5-trichlorophenyl)but-1-enyl]-2-(trifluoromethyl)benzoyl]amino] cyclopropanecarboxylate

C22H13Cl3F7NO3 — CID 175180802

IUPAC[[4-[(Z)-1,4,4,4-tetrafluoro-3-(3,4,5-trichlorophenyl)but-1-enyl]-2-(trifluoromethyl)benzoyl]amino] cyclopropanecarboxylate
SMILESO=C(NOC(=O)C1CC1)c1ccc(/C(F)=C/C(c2cc(Cl)c(Cl)c(Cl)c2)C(F)(F)F)cc1C(F)(F)F
InChIInChI=1S/C22H13Cl3F7NO3/c23-15-6-11(7-16(24)18(15)25)13(21(27,28)29)8-17(26)10-3-4-12(14(5-10)22(30,31)32)19(34)33-36-20(35)9-1-2-9/h3-9,13H,1-2H2,(H,33,34)/b17-8-
InChIKeyAUJFRRIKLFMYAU-IUXPMGMMSA-N
MW578.70 g/mol
LogP7.92
Rot. Bonds5

About [[4-[(Z)-1,4,4,4-tetrafluoro-3-(3,4,5-trichlorophenyl)but-1-enyl]-2-(trifluoromethyl)benzoyl]amino] cyclopropanecarboxylate

[[4-[(Z)-1,4,4,4-tetrafluoro-3-(3,4,5-trichlorophenyl)but-1-enyl]-2-(trifluoromethyl)benzoyl]amino] cyclopropanecarboxylate (PubChem CID 175180802) has the molecular formula C22H13Cl3F7NO3 and a molecular weight of 578.70 g/mol. Its IUPAC name is [[4-[(Z)-1,4,4,4-tetrafluoro-3-(3,4,5-trichlorophenyl)but-1-enyl]-2-(trifluoromethyl)benzoyl]amino] cyclopropanecarboxylate.

Molecular Properties

Compound Name[[4-[(Z)-1,4,4,4-tetrafluoro-3-(3,4,5-trichlorophenyl)but-1-enyl]-2-(trifluoromethyl)benzoyl]amino] cyclopropanecarboxylate
PubChem CID175180802
Molecular FormulaC22H13Cl3F7NO3
Molecular Weight578.70 g/mol
Exact Mass576.98
IUPAC Name[[4-[(Z)-1,4,4,4-tetrafluoro-3-(3,4,5-trichlorophenyl)but-1-enyl]-2-(trifluoromethyl)benzoyl]amino] cyclopropanecarboxylate
SMILESO=C(NOC(=O)C1CC1)c1ccc(/C(F)=C/C(c2cc(Cl)c(Cl)c(Cl)c2)C(F)(F)F)cc1C(F)(F)F
InChIInChI=1S/C22H13Cl3F7NO3/c23-15-6-11(7-16(24)18(15)25)13(21(27,28)29)8-17(26)10-3-4-12(14(5-10)22(30,31)32)19(34)33-36-20(35)9-1-2-9/h3-9,13H,1-2H2,(H,33,34)/b17-8-
InChIKeyAUJFRRIKLFMYAU-IUXPMGMMSA-N
XLogP7.92
TPSA55.40 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500578.70
LogP ≤ 57.92
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'halogenated_ring_2', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of [[4-[(Z)-1,4,4,4-tetrafluoro-3-(3,4,5-trichlorophenyl)but-1-enyl]-2-(trifluoromethyl)benzoyl]amino] cyclopropanecarboxylate?
The IUPAC name of [[4-[(Z)-1,4,4,4-tetrafluoro-3-(3,4,5-trichlorophenyl)but-1-enyl]-2-(trifluoromethyl)benzoyl]amino] cyclopropanecarboxylate (CID 175180802) is [[4-[(Z)-1,4,4,4-tetrafluoro-3-(3,4,5-trichlorophenyl)but-1-enyl]-2-(trifluoromethyl)benzoyl]amino] cyclopropanecarboxylate.
What is the SMILES notation for [[4-[(Z)-1,4,4,4-tetrafluoro-3-(3,4,5-trichlorophenyl)but-1-enyl]-2-(trifluoromethyl)benzoyl]amino] cyclopropanecarboxylate?
The canonical SMILES for [[4-[(Z)-1,4,4,4-tetrafluoro-3-(3,4,5-trichlorophenyl)but-1-enyl]-2-(trifluoromethyl)benzoyl]amino] cyclopropanecarboxylate is O=C(NOC(=O)C1CC1)c1ccc(/C(F)=C/C(c2cc(Cl)c(Cl)c(Cl)c2)C(F)(F)F)cc1C(F)(F)F.
What is the InChIKey of [[4-[(Z)-1,4,4,4-tetrafluoro-3-(3,4,5-trichlorophenyl)but-1-enyl]-2-(trifluoromethyl)benzoyl]amino] cyclopropanecarboxylate?
The InChIKey is AUJFRRIKLFMYAU-IUXPMGMMSA-N. The full InChI is InChI=1S/C22H13Cl3F7NO3/c23-15-6-11(7-16(24)18(15)25)13(21(27,28)29)8-17(26)10-3-4-12(14(5-10)22(30,31)32)19(34)33-36-20(35)9-1-2-9/h3-9,13H,1-2H2,(H,33,34)/b17-8-.
What are the key properties of [[4-[(Z)-1,4,4,4-tetrafluoro-3-(3,4,5-trichlorophenyl)but-1-enyl]-2-(trifluoromethyl)benzoyl]amino] cyclopropanecarboxylate?
[[4-[(Z)-1,4,4,4-tetrafluoro-3-(3,4,5-trichlorophenyl)but-1-enyl]-2-(trifluoromethyl)benzoyl]amino] cyclopropanecarboxylate has a molecular weight of 578.70 g/mol, XLogP of 7.92, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [[4-[(Z)-1,4,4,4-tetrafluoro-3-(3,4,5-trichlorophenyl)but-1-enyl]-2-(trifluoromethyl)benzoyl]amino] cyclopropanecarboxylate is sourced from PubChem (CID 175180802), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).