[4-[1-cyano-2-[4-(trifluoromethyl)phenyl]ethenyl]phenyl] 3-chloro-1-benzothiophene-2-carboxylate

C25H13ClF3NO2S — CID 2800734

IUPAC[4-[1-cyano-2-[4-(trifluoromethyl)phenyl]ethenyl]phenyl] 3-chloro-1-benzothiophene-2-carboxylate
SMILESN#CC(=Cc1ccc(C(F)(F)F)cc1)c1ccc(OC(=O)c2sc3ccccc3c2Cl)cc1
InChIInChI=1S/C25H13ClF3NO2S/c26-22-20-3-1-2-4-21(20)33-23(22)24(31)32-19-11-7-16(8-12-19)17(14-30)13-15-5-9-18(10-6-15)25(27,28)29/h1-13H
InChIKeyJHUBCUMULRYVFV-UHFFFAOYSA-N
MW483.90 g/mol
LogP7.86
Rot. Bonds4

About [4-[1-cyano-2-[4-(trifluoromethyl)phenyl]ethenyl]phenyl] 3-chloro-1-benzothiophene-2-carboxylate

[4-[1-cyano-2-[4-(trifluoromethyl)phenyl]ethenyl]phenyl] 3-chloro-1-benzothiophene-2-carboxylate (PubChem CID 2800734) has the molecular formula C25H13ClF3NO2S and a molecular weight of 483.90 g/mol. Its IUPAC name is [4-[1-cyano-2-[4-(trifluoromethyl)phenyl]ethenyl]phenyl] 3-chloro-1-benzothiophene-2-carboxylate.

Molecular Properties

Compound Name[4-[1-cyano-2-[4-(trifluoromethyl)phenyl]ethenyl]phenyl] 3-chloro-1-benzothiophene-2-carboxylate
PubChem CID2800734
Molecular FormulaC25H13ClF3NO2S
Molecular Weight483.90 g/mol
Exact Mass483.03
IUPAC Name[4-[1-cyano-2-[4-(trifluoromethyl)phenyl]ethenyl]phenyl] 3-chloro-1-benzothiophene-2-carboxylate
SMILESN#CC(=Cc1ccc(C(F)(F)F)cc1)c1ccc(OC(=O)c2sc3ccccc3c2Cl)cc1
InChIInChI=1S/C25H13ClF3NO2S/c26-22-20-3-1-2-4-21(20)33-23(22)24(31)32-19-11-7-16(8-12-19)17(14-30)13-15-5-9-18(10-6-15)25(27,28)29/h1-13H
InChIKeyJHUBCUMULRYVFV-UHFFFAOYSA-N
XLogP7.86
TPSA50.09 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500483.90
LogP ≤ 57.86
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'conjugated_nitrile_group', 'substructure': 'N/A'}, {'alert_name': 'phenol_ester', 'substructure': 'N/A'}, {'alert_name': 'stilbene', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of [4-[1-cyano-2-[4-(trifluoromethyl)phenyl]ethenyl]phenyl] 3-chloro-1-benzothiophene-2-carboxylate?
The IUPAC name of [4-[1-cyano-2-[4-(trifluoromethyl)phenyl]ethenyl]phenyl] 3-chloro-1-benzothiophene-2-carboxylate (CID 2800734) is [4-[1-cyano-2-[4-(trifluoromethyl)phenyl]ethenyl]phenyl] 3-chloro-1-benzothiophene-2-carboxylate.
What is the SMILES notation for [4-[1-cyano-2-[4-(trifluoromethyl)phenyl]ethenyl]phenyl] 3-chloro-1-benzothiophene-2-carboxylate?
The canonical SMILES for [4-[1-cyano-2-[4-(trifluoromethyl)phenyl]ethenyl]phenyl] 3-chloro-1-benzothiophene-2-carboxylate is N#CC(=Cc1ccc(C(F)(F)F)cc1)c1ccc(OC(=O)c2sc3ccccc3c2Cl)cc1.
What is the InChIKey of [4-[1-cyano-2-[4-(trifluoromethyl)phenyl]ethenyl]phenyl] 3-chloro-1-benzothiophene-2-carboxylate?
The InChIKey is JHUBCUMULRYVFV-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H13ClF3NO2S/c26-22-20-3-1-2-4-21(20)33-23(22)24(31)32-19-11-7-16(8-12-19)17(14-30)13-15-5-9-18(10-6-15)25(27,28)29/h1-13H.
What are the key properties of [4-[1-cyano-2-[4-(trifluoromethyl)phenyl]ethenyl]phenyl] 3-chloro-1-benzothiophene-2-carboxylate?
[4-[1-cyano-2-[4-(trifluoromethyl)phenyl]ethenyl]phenyl] 3-chloro-1-benzothiophene-2-carboxylate has a molecular weight of 483.90 g/mol, XLogP of 7.86, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[1-cyano-2-[4-(trifluoromethyl)phenyl]ethenyl]phenyl] 3-chloro-1-benzothiophene-2-carboxylate is sourced from PubChem (CID 2800734), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).