[3-[(E)-2-cyano-2-phenylethenyl]phenyl] 4-(2,4-dichlorophenoxy)butanoate

C25H19Cl2NO3 — CID 39115048

IUPAC[3-[(E)-2-cyano-2-phenylethenyl]phenyl] 4-(2,4-dichlorophenoxy)butanoate
SMILESN#C/C(=C/c1cccc(OC(=O)CCCOc2ccc(Cl)cc2Cl)c1)c1ccccc1
InChIInChI=1S/C25H19Cl2NO3/c26-21-11-12-24(23(27)16-21)30-13-5-10-25(29)31-22-9-4-6-18(15-22)14-20(17-28)19-7-2-1-3-8-19/h1-4,6-9,11-12,14-16H,5,10,13H2/b20-14-
InChIKeyZOROHSSMHULSJR-ZHZULCJRSA-N
MW452.34 g/mol
LogP6.82
Rot. Bonds8

About [3-[(E)-2-cyano-2-phenylethenyl]phenyl] 4-(2,4-dichlorophenoxy)butanoate

[3-[(E)-2-cyano-2-phenylethenyl]phenyl] 4-(2,4-dichlorophenoxy)butanoate (PubChem CID 39115048) has the molecular formula C25H19Cl2NO3 and a molecular weight of 452.34 g/mol. Its IUPAC name is [3-[(E)-2-cyano-2-phenylethenyl]phenyl] 4-(2,4-dichlorophenoxy)butanoate.

Molecular Properties

Compound Name[3-[(E)-2-cyano-2-phenylethenyl]phenyl] 4-(2,4-dichlorophenoxy)butanoate
PubChem CID39115048
Molecular FormulaC25H19Cl2NO3
Molecular Weight452.34 g/mol
Exact Mass451.07
IUPAC Name[3-[(E)-2-cyano-2-phenylethenyl]phenyl] 4-(2,4-dichlorophenoxy)butanoate
SMILESN#C/C(=C/c1cccc(OC(=O)CCCOc2ccc(Cl)cc2Cl)c1)c1ccccc1
InChIInChI=1S/C25H19Cl2NO3/c26-21-11-12-24(23(27)16-21)30-13-5-10-25(29)31-22-9-4-6-18(15-22)14-20(17-28)19-7-2-1-3-8-19/h1-4,6-9,11-12,14-16H,5,10,13H2/b20-14-
InChIKeyZOROHSSMHULSJR-ZHZULCJRSA-N
XLogP6.82
TPSA59.32 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500452.34
LogP ≤ 56.82
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'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

[4-[(E)-2-(4-chlorophenyl)-2-cyanoethenyl]phenyl] 4-(2,4-dichlorophenoxy)butanoate
CID 39113898
[3-[(E)-2-cyano-2-phenylethenyl]phenyl] 2-phenoxyacetate
CID 39115002
[3-[(E)-2-(4-chlorophenyl)-2-cyanoethenyl]phenyl] 4-(1,3-dioxoisoindol-2-yl)butanoate
CID 39115483
[3-[(E)-2-(4-chlorophenyl)-2-cyanoethenyl]phenyl] 2-benzamidoacetate
CID 39115461
[4-[(Z)-2-cyano-2-phenylethenyl]-2-methoxyphenyl] 2-(2,4-dichlorophenoxy)acetate
CID 19166033
[4-[(E)-2-cyano-2-phenylethenyl]-2-methoxyphenyl] 2-(2,4-dichlorophenoxy)acetate
CID 39114296
[3-[(E)-2-(3-chlorophenyl)-2-cyanoethenyl]phenyl] 2-(4-chlorophenoxy)acetate
CID 39114892
[3-[(E)-2-cyano-2-phenylethenyl]phenyl] 2-phenylacetate
CID 39114997
[3-[(E)-2-cyano-2-phenylethenyl]phenyl] 3-(3,4-dimethoxyphenyl)propanoate
CID 39115033
[3-[(E)-2-cyano-2-(3,4-dimethoxyphenyl)ethenyl]phenyl] 2-(2-chlorophenoxy)acetate
CID 39115363
[3-[(E)-2-(4-chlorophenyl)-2-cyanoethenyl]phenyl] 3-cyclohexylpropanoate
CID 39115479
[4-[(E)-2-cyano-2-phenylethenyl]-2-methoxyphenyl] 4-(4-methoxyphenoxy)butanoate
CID 39114322

Frequently Asked Questions

What is the IUPAC name of [3-[(E)-2-cyano-2-phenylethenyl]phenyl] 4-(2,4-dichlorophenoxy)butanoate?
The IUPAC name of [3-[(E)-2-cyano-2-phenylethenyl]phenyl] 4-(2,4-dichlorophenoxy)butanoate (CID 39115048) is [3-[(E)-2-cyano-2-phenylethenyl]phenyl] 4-(2,4-dichlorophenoxy)butanoate.
What is the SMILES notation for [3-[(E)-2-cyano-2-phenylethenyl]phenyl] 4-(2,4-dichlorophenoxy)butanoate?
The canonical SMILES for [3-[(E)-2-cyano-2-phenylethenyl]phenyl] 4-(2,4-dichlorophenoxy)butanoate is N#C/C(=C/c1cccc(OC(=O)CCCOc2ccc(Cl)cc2Cl)c1)c1ccccc1.
What is the InChIKey of [3-[(E)-2-cyano-2-phenylethenyl]phenyl] 4-(2,4-dichlorophenoxy)butanoate?
The InChIKey is ZOROHSSMHULSJR-ZHZULCJRSA-N. The full InChI is InChI=1S/C25H19Cl2NO3/c26-21-11-12-24(23(27)16-21)30-13-5-10-25(29)31-22-9-4-6-18(15-22)14-20(17-28)19-7-2-1-3-8-19/h1-4,6-9,11-12,14-16H,5,10,13H2/b20-14-.
What are the key properties of [3-[(E)-2-cyano-2-phenylethenyl]phenyl] 4-(2,4-dichlorophenoxy)butanoate?
[3-[(E)-2-cyano-2-phenylethenyl]phenyl] 4-(2,4-dichlorophenoxy)butanoate has a molecular weight of 452.34 g/mol, XLogP of 6.82, 8 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [3-[(E)-2-cyano-2-phenylethenyl]phenyl] 4-(2,4-dichlorophenoxy)butanoate is sourced from PubChem (CID 39115048), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).