[3-[(E)-2-(3-chlorophenyl)-2-cyanoethenyl]phenyl] 2-(4-chlorophenoxy)acetate

C23H15Cl2NO3 — CID 39114892

IUPAC[3-[(E)-2-(3-chlorophenyl)-2-cyanoethenyl]phenyl] 2-(4-chlorophenoxy)acetate
SMILESN#C/C(=C/c1cccc(OC(=O)COc2ccc(Cl)cc2)c1)c1cccc(Cl)c1
InChIInChI=1S/C23H15Cl2NO3/c24-19-7-9-21(10-8-19)28-15-23(27)29-22-6-1-3-16(12-22)11-18(14-26)17-4-2-5-20(25)13-17/h1-13H,15H2/b18-11-
InChIKeyHTVVFMLZLDHWQA-WQRHYEAKSA-N
MW424.28 g/mol
LogP6.04
Rot. Bonds6

About [3-[(E)-2-(3-chlorophenyl)-2-cyanoethenyl]phenyl] 2-(4-chlorophenoxy)acetate

[3-[(E)-2-(3-chlorophenyl)-2-cyanoethenyl]phenyl] 2-(4-chlorophenoxy)acetate (PubChem CID 39114892) has the molecular formula C23H15Cl2NO3 and a molecular weight of 424.28 g/mol. Its IUPAC name is [3-[(E)-2-(3-chlorophenyl)-2-cyanoethenyl]phenyl] 2-(4-chlorophenoxy)acetate.

Molecular Properties

Compound Name[3-[(E)-2-(3-chlorophenyl)-2-cyanoethenyl]phenyl] 2-(4-chlorophenoxy)acetate
PubChem CID39114892
Molecular FormulaC23H15Cl2NO3
Molecular Weight424.28 g/mol
Exact Mass423.04
IUPAC Name[3-[(E)-2-(3-chlorophenyl)-2-cyanoethenyl]phenyl] 2-(4-chlorophenoxy)acetate
SMILESN#C/C(=C/c1cccc(OC(=O)COc2ccc(Cl)cc2)c1)c1cccc(Cl)c1
InChIInChI=1S/C23H15Cl2NO3/c24-19-7-9-21(10-8-19)28-15-23(27)29-22-6-1-3-16(12-22)11-18(14-26)17-4-2-5-20(25)13-17/h1-13H,15H2/b18-11-
InChIKeyHTVVFMLZLDHWQA-WQRHYEAKSA-N
XLogP6.04
TPSA59.32 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500424.28
LogP ≤ 56.04
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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Related Compounds

[3-[(E)-2-cyano-2-phenylethenyl]phenyl] 2-phenoxyacetate
CID 39115002
[3-[(E)-2-(3-chlorophenyl)-2-cyanoethenyl]phenyl] 2-(2,3-dimethylphenoxy)acetate
CID 39114913
[3-[(E)-2-(4-chlorophenyl)-2-cyanoethenyl]phenyl] 2-benzamidoacetate
CID 39115461
(E)-2,3-bis(3-chlorophenyl)prop-2-enenitrile
CID 696997
[3-[(E)-2-cyano-2-(2-fluorophenyl)ethenyl]phenyl] 2-(4-ethoxyphenoxy)acetate
CID 39115252
[3-[(E)-2-cyano-2-phenylethenyl]phenyl] 4-(2,4-dichlorophenoxy)butanoate
CID 39115048
[3-[(E)-2-cyano-2-(3,4-dimethoxyphenyl)ethenyl]phenyl] 2-(2-chlorophenoxy)acetate
CID 39115363
[3-[(E)-2-(4-chlorophenyl)-2-cyanoethenyl]phenyl] 2-(4-fluorophenyl)acetate
CID 39115441
[3-[(E)-2-(3-chlorophenyl)-2-cyanoethenyl]phenyl] 4-pyrrol-1-ylbenzoate
CID 39114951
[4-[(E)-2-(3-chlorophenyl)-2-cyanoethenyl]phenyl] 3-phenylpropanoate
CID 39113964
[3-[(E)-2-cyano-2-phenylethenyl]phenyl] 2-phenylacetate
CID 39114997
[4-[(E)-2-(3-chlorophenyl)-2-cyanoethenyl]phenyl] 2,2,2-trichloroacetate
CID 39114006

Frequently Asked Questions

What is the IUPAC name of [3-[(E)-2-(3-chlorophenyl)-2-cyanoethenyl]phenyl] 2-(4-chlorophenoxy)acetate?
The IUPAC name of [3-[(E)-2-(3-chlorophenyl)-2-cyanoethenyl]phenyl] 2-(4-chlorophenoxy)acetate (CID 39114892) is [3-[(E)-2-(3-chlorophenyl)-2-cyanoethenyl]phenyl] 2-(4-chlorophenoxy)acetate.
What is the SMILES notation for [3-[(E)-2-(3-chlorophenyl)-2-cyanoethenyl]phenyl] 2-(4-chlorophenoxy)acetate?
The canonical SMILES for [3-[(E)-2-(3-chlorophenyl)-2-cyanoethenyl]phenyl] 2-(4-chlorophenoxy)acetate is N#C/C(=C/c1cccc(OC(=O)COc2ccc(Cl)cc2)c1)c1cccc(Cl)c1.
What is the InChIKey of [3-[(E)-2-(3-chlorophenyl)-2-cyanoethenyl]phenyl] 2-(4-chlorophenoxy)acetate?
The InChIKey is HTVVFMLZLDHWQA-WQRHYEAKSA-N. The full InChI is InChI=1S/C23H15Cl2NO3/c24-19-7-9-21(10-8-19)28-15-23(27)29-22-6-1-3-16(12-22)11-18(14-26)17-4-2-5-20(25)13-17/h1-13H,15H2/b18-11-.
What are the key properties of [3-[(E)-2-(3-chlorophenyl)-2-cyanoethenyl]phenyl] 2-(4-chlorophenoxy)acetate?
[3-[(E)-2-(3-chlorophenyl)-2-cyanoethenyl]phenyl] 2-(4-chlorophenoxy)acetate has a molecular weight of 424.28 g/mol, XLogP of 6.04, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [3-[(E)-2-(3-chlorophenyl)-2-cyanoethenyl]phenyl] 2-(4-chlorophenoxy)acetate is sourced from PubChem (CID 39114892), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).