[4-[(E)-2-(3-chlorophenyl)-2-cyanoethenyl]phenyl] 2,2,2-trichloroacetate

C17H9Cl4NO2 — CID 39114006

IUPAC[4-[(E)-2-(3-chlorophenyl)-2-cyanoethenyl]phenyl] 2,2,2-trichloroacetate
SMILESN#C/C(=C/c1ccc(OC(=O)C(Cl)(Cl)Cl)cc1)c1cccc(Cl)c1
InChIInChI=1S/C17H9Cl4NO2/c18-14-3-1-2-12(9-14)13(10-22)8-11-4-6-15(7-5-11)24-16(23)17(19,20)21/h1-9H/b13-8-
InChIKeyHHZQAMZRIANSHO-JYRVWZFOSA-N
MW401.08 g/mol
LogP5.68
Rot. Bonds3

About [4-[(E)-2-(3-chlorophenyl)-2-cyanoethenyl]phenyl] 2,2,2-trichloroacetate

[4-[(E)-2-(3-chlorophenyl)-2-cyanoethenyl]phenyl] 2,2,2-trichloroacetate (PubChem CID 39114006) has the molecular formula C17H9Cl4NO2 and a molecular weight of 401.08 g/mol. Its IUPAC name is [4-[(E)-2-(3-chlorophenyl)-2-cyanoethenyl]phenyl] 2,2,2-trichloroacetate.

Molecular Properties

Compound Name[4-[(E)-2-(3-chlorophenyl)-2-cyanoethenyl]phenyl] 2,2,2-trichloroacetate
PubChem CID39114006
Molecular FormulaC17H9Cl4NO2
Molecular Weight401.08 g/mol
Exact Mass398.94
IUPAC Name[4-[(E)-2-(3-chlorophenyl)-2-cyanoethenyl]phenyl] 2,2,2-trichloroacetate
SMILESN#C/C(=C/c1ccc(OC(=O)C(Cl)(Cl)Cl)cc1)c1cccc(Cl)c1
InChIInChI=1S/C17H9Cl4NO2/c18-14-3-1-2-12(9-14)13(10-22)8-11-4-6-15(7-5-11)24-16(23)17(19,20)21/h1-9H/b13-8-
InChIKeyHHZQAMZRIANSHO-JYRVWZFOSA-N
XLogP5.68
TPSA50.09 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500401.08
LogP ≤ 55.68
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze [4-[(E)-2-(3-chlorophenyl)-2-cyanoethenyl]phenyl] 2,2,2-trichloroacetate with MolForge

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Related Compounds

[4-[(E)-2-(3-chlorophenyl)-2-cyanoethenyl]phenyl] pyridine-3-carboxylate
CID 39113977
[4-[(E)-2-(3-chlorophenyl)-2-cyanoethenyl]phenyl] 3-phenylpropanoate
CID 39113964
[4-[(E)-2-(3-chlorophenyl)-2-cyanoethenyl]phenyl] 3-nitrobenzoate
CID 39114030
(E)-2,3-bis(3-chlorophenyl)prop-2-enenitrile
CID 696997
[4-[(E)-2-cyano-2-(2-methoxyphenyl)ethenyl]phenyl] 2,2,2-trichloroacetate
CID 39113423
[3-[(E)-2-(3-chlorophenyl)-2-cyanoethenyl]phenyl] 2-(4-chlorophenoxy)acetate
CID 39114892
(E)-2-(3-chlorophenyl)-3-(3,4-dimethoxyphenyl)prop-2-enenitrile
CID 124582758
3-[2-(4-chlorophenyl)-1-cyanoethenyl]benzonitrile
CID 3913504
3-(4-chlorophenyl)-2-(3-hydroxyphenyl)prop-2-enenitrile
CID 66746876
[3-[(E)-2-(3-chlorophenyl)-2-cyanoethenyl]phenyl] 4-pyrrol-1-ylbenzoate
CID 39114951
[4-[(E)-2-(3-chlorophenyl)-2-cyanoethenyl]-2-methoxyphenyl] 2-methoxybenzoate
CID 39114770
[4-[(Z)-2-(4-chlorophenyl)-2-cyanoethenyl]-2-methoxyphenyl] 3-chlorobenzoate
CID 19170563

Frequently Asked Questions

What is the IUPAC name of [4-[(E)-2-(3-chlorophenyl)-2-cyanoethenyl]phenyl] 2,2,2-trichloroacetate?
The IUPAC name of [4-[(E)-2-(3-chlorophenyl)-2-cyanoethenyl]phenyl] 2,2,2-trichloroacetate (CID 39114006) is [4-[(E)-2-(3-chlorophenyl)-2-cyanoethenyl]phenyl] 2,2,2-trichloroacetate.
What is the SMILES notation for [4-[(E)-2-(3-chlorophenyl)-2-cyanoethenyl]phenyl] 2,2,2-trichloroacetate?
The canonical SMILES for [4-[(E)-2-(3-chlorophenyl)-2-cyanoethenyl]phenyl] 2,2,2-trichloroacetate is N#C/C(=C/c1ccc(OC(=O)C(Cl)(Cl)Cl)cc1)c1cccc(Cl)c1.
What is the InChIKey of [4-[(E)-2-(3-chlorophenyl)-2-cyanoethenyl]phenyl] 2,2,2-trichloroacetate?
The InChIKey is HHZQAMZRIANSHO-JYRVWZFOSA-N. The full InChI is InChI=1S/C17H9Cl4NO2/c18-14-3-1-2-12(9-14)13(10-22)8-11-4-6-15(7-5-11)24-16(23)17(19,20)21/h1-9H/b13-8-.
What are the key properties of [4-[(E)-2-(3-chlorophenyl)-2-cyanoethenyl]phenyl] 2,2,2-trichloroacetate?
[4-[(E)-2-(3-chlorophenyl)-2-cyanoethenyl]phenyl] 2,2,2-trichloroacetate has a molecular weight of 401.08 g/mol, XLogP of 5.68, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[(E)-2-(3-chlorophenyl)-2-cyanoethenyl]phenyl] 2,2,2-trichloroacetate is sourced from PubChem (CID 39114006), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).