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

C22H12Cl3NO2 — CID 39115430

IUPAC[3-[(E)-2-(4-chlorophenyl)-2-cyanoethenyl]phenyl] 3,4-dichlorobenzoate
SMILESN#C/C(=C/c1cccc(OC(=O)c2ccc(Cl)c(Cl)c2)c1)c1ccc(Cl)cc1
InChIInChI=1S/C22H12Cl3NO2/c23-18-7-4-15(5-8-18)17(13-26)10-14-2-1-3-19(11-14)28-22(27)16-6-9-20(24)21(25)12-16/h1-12H/b17-10-
InChIKeyZWELQYAPRCZZSW-YVLHZVERSA-N
MW428.70 g/mol
LogP6.93
Rot. Bonds4

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

[3-[(E)-2-(4-chlorophenyl)-2-cyanoethenyl]phenyl] 3,4-dichlorobenzoate (PubChem CID 39115430) has the molecular formula C22H12Cl3NO2 and a molecular weight of 428.70 g/mol. Its IUPAC name is [3-[(E)-2-(4-chlorophenyl)-2-cyanoethenyl]phenyl] 3,4-dichlorobenzoate.

Molecular Properties

Compound Name[3-[(E)-2-(4-chlorophenyl)-2-cyanoethenyl]phenyl] 3,4-dichlorobenzoate
PubChem CID39115430
Molecular FormulaC22H12Cl3NO2
Molecular Weight428.70 g/mol
Exact Mass426.99
IUPAC Name[3-[(E)-2-(4-chlorophenyl)-2-cyanoethenyl]phenyl] 3,4-dichlorobenzoate
SMILESN#C/C(=C/c1cccc(OC(=O)c2ccc(Cl)c(Cl)c2)c1)c1ccc(Cl)cc1
InChIInChI=1S/C22H12Cl3NO2/c23-18-7-4-15(5-8-18)17(13-26)10-14-2-1-3-19(11-14)28-22(27)16-6-9-20(24)21(25)12-16/h1-12H/b17-10-
InChIKeyZWELQYAPRCZZSW-YVLHZVERSA-N
XLogP6.93
TPSA50.09 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500428.70
LogP ≤ 56.93
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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-(4-chlorophenyl)-2-cyanoethenyl]phenyl] furan-2-carboxylate
CID 39115414
[3-[(E)-2-cyano-2-(2-methoxyphenyl)ethenyl]phenyl] 4-chlorobenzoate
CID 39115127
[3-[(E)-2-cyano-2-phenylethenyl]phenyl] 4-fluorobenzoate
CID 39114979
[3-[(E)-2-(4-chlorophenyl)-2-cyanoethenyl]phenyl] 2-(4-fluorophenyl)acetate
CID 39115441
[3-[(E)-2-(4-chlorophenyl)-2-cyanoethenyl]phenyl] 2-benzamidoacetate
CID 39115461
[3-[(E)-2-(3-chlorophenyl)-2-cyanoethenyl]phenyl] 4-pyrrol-1-ylbenzoate
CID 39114951
[3-[(E)-2-cyano-2-phenylethenyl]phenyl] 1,3-benzodioxole-5-carboxylate
CID 39115018
[4-[(E)-2-(4-chlorophenyl)-2-cyanoethenyl]phenyl] 3,4-dimethylbenzoate
CID 39113841
[3-[(E)-2-(4-chlorophenyl)-2-cyanoethenyl]phenyl] 3-cyclohexylpropanoate
CID 39115479
(E)-2-(4-chlorophenyl)-3-(3-prop-2-ynoxyphenyl)prop-2-enenitrile
CID 2204747
2-[4-[1-cyano-2-(3,4-dichlorophenyl)ethenyl]phenyl]-3-(3,4-dichlorophenyl)prop-2-enenitrile
CID 4089006
[3-[(E)-2-cyano-2-(2-methoxyphenyl)ethenyl]phenyl] 3-chlorobenzoate
CID 39115126

Frequently Asked Questions

What is the IUPAC name of [3-[(E)-2-(4-chlorophenyl)-2-cyanoethenyl]phenyl] 3,4-dichlorobenzoate?
The IUPAC name of [3-[(E)-2-(4-chlorophenyl)-2-cyanoethenyl]phenyl] 3,4-dichlorobenzoate (CID 39115430) is [3-[(E)-2-(4-chlorophenyl)-2-cyanoethenyl]phenyl] 3,4-dichlorobenzoate.
What is the SMILES notation for [3-[(E)-2-(4-chlorophenyl)-2-cyanoethenyl]phenyl] 3,4-dichlorobenzoate?
The canonical SMILES for [3-[(E)-2-(4-chlorophenyl)-2-cyanoethenyl]phenyl] 3,4-dichlorobenzoate is N#C/C(=C/c1cccc(OC(=O)c2ccc(Cl)c(Cl)c2)c1)c1ccc(Cl)cc1.
What is the InChIKey of [3-[(E)-2-(4-chlorophenyl)-2-cyanoethenyl]phenyl] 3,4-dichlorobenzoate?
The InChIKey is ZWELQYAPRCZZSW-YVLHZVERSA-N. The full InChI is InChI=1S/C22H12Cl3NO2/c23-18-7-4-15(5-8-18)17(13-26)10-14-2-1-3-19(11-14)28-22(27)16-6-9-20(24)21(25)12-16/h1-12H/b17-10-.
What are the key properties of [3-[(E)-2-(4-chlorophenyl)-2-cyanoethenyl]phenyl] 3,4-dichlorobenzoate?
[3-[(E)-2-(4-chlorophenyl)-2-cyanoethenyl]phenyl] 3,4-dichlorobenzoate has a molecular weight of 428.70 g/mol, XLogP of 6.93, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [3-[(E)-2-(4-chlorophenyl)-2-cyanoethenyl]phenyl] 3,4-dichlorobenzoate is sourced from PubChem (CID 39115430), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).