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

C24H24ClNO2 — CID 39115479

IUPAC[3-[(E)-2-(4-chlorophenyl)-2-cyanoethenyl]phenyl] 3-cyclohexylpropanoate
SMILESN#C/C(=C/c1cccc(OC(=O)CCC2CCCCC2)c1)c1ccc(Cl)cc1
InChIInChI=1S/C24H24ClNO2/c25-22-12-10-20(11-13-22)21(17-26)15-19-7-4-8-23(16-19)28-24(27)14-9-18-5-2-1-3-6-18/h4,7-8,10-13,15-16,18H,1-3,5-6,9,14H2/b21-15-
InChIKeyJVEMLSYRSCHRMD-QNGOZBTKSA-N
MW393.91 g/mol
LogP6.67
Rot. Bonds6

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

[3-[(E)-2-(4-chlorophenyl)-2-cyanoethenyl]phenyl] 3-cyclohexylpropanoate (PubChem CID 39115479) has the molecular formula C24H24ClNO2 and a molecular weight of 393.91 g/mol. Its IUPAC name is [3-[(E)-2-(4-chlorophenyl)-2-cyanoethenyl]phenyl] 3-cyclohexylpropanoate.

Molecular Properties

Compound Name[3-[(E)-2-(4-chlorophenyl)-2-cyanoethenyl]phenyl] 3-cyclohexylpropanoate
PubChem CID39115479
Molecular FormulaC24H24ClNO2
Molecular Weight393.91 g/mol
Exact Mass393.15
IUPAC Name[3-[(E)-2-(4-chlorophenyl)-2-cyanoethenyl]phenyl] 3-cyclohexylpropanoate
SMILESN#C/C(=C/c1cccc(OC(=O)CCC2CCCCC2)c1)c1ccc(Cl)cc1
InChIInChI=1S/C24H24ClNO2/c25-22-12-10-20(11-13-22)21(17-26)15-19-7-4-8-23(16-19)28-24(27)14-9-18-5-2-1-3-6-18/h4,7-8,10-13,15-16,18H,1-3,5-6,9,14H2/b21-15-
InChIKeyJVEMLSYRSCHRMD-QNGOZBTKSA-N
XLogP6.67
TPSA50.09 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500393.91
LogP ≤ 56.67
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] 2-benzamidoacetate
CID 39115461
[3-[(E)-2-(4-chlorophenyl)-2-cyanoethenyl]phenyl] 2-(4-fluorophenyl)acetate
CID 39115441
[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] 3,4-dichlorobenzoate
CID 39115430
[3-[(E)-2-(3-chlorophenyl)-2-cyanoethenyl]phenyl] 2-(4-chlorophenoxy)acetate
CID 39114892
[3-[(E)-2-cyano-2-phenylethenyl]phenyl] 4-(2,4-dichlorophenoxy)butanoate
CID 39115048
[3-[(E)-2-(4-chlorophenyl)-2-cyanoethenyl]phenyl] furan-2-carboxylate
CID 39115414
[3-[(E)-2-cyano-2-(4-methoxyphenyl)ethenyl]phenyl] 2-chloroacetate
CID 39115519
[3-[(E)-2-cyano-2-phenylethenyl]phenyl] 2-phenylacetate
CID 39114997
[3-[(E)-2-cyano-2-phenylethenyl]phenyl] 2-phenoxyacetate
CID 39115002
(E)-2-(4-chlorophenyl)-3-(3-prop-2-ynoxyphenyl)prop-2-enenitrile
CID 2204747
[4-[(E)-2-(4-chlorophenyl)-2-cyanoethenyl]phenyl] butanoate
CID 39113811

Frequently Asked Questions

What is the IUPAC name of [3-[(E)-2-(4-chlorophenyl)-2-cyanoethenyl]phenyl] 3-cyclohexylpropanoate?
The IUPAC name of [3-[(E)-2-(4-chlorophenyl)-2-cyanoethenyl]phenyl] 3-cyclohexylpropanoate (CID 39115479) is [3-[(E)-2-(4-chlorophenyl)-2-cyanoethenyl]phenyl] 3-cyclohexylpropanoate.
What is the SMILES notation for [3-[(E)-2-(4-chlorophenyl)-2-cyanoethenyl]phenyl] 3-cyclohexylpropanoate?
The canonical SMILES for [3-[(E)-2-(4-chlorophenyl)-2-cyanoethenyl]phenyl] 3-cyclohexylpropanoate is N#C/C(=C/c1cccc(OC(=O)CCC2CCCCC2)c1)c1ccc(Cl)cc1.
What is the InChIKey of [3-[(E)-2-(4-chlorophenyl)-2-cyanoethenyl]phenyl] 3-cyclohexylpropanoate?
The InChIKey is JVEMLSYRSCHRMD-QNGOZBTKSA-N. The full InChI is InChI=1S/C24H24ClNO2/c25-22-12-10-20(11-13-22)21(17-26)15-19-7-4-8-23(16-19)28-24(27)14-9-18-5-2-1-3-6-18/h4,7-8,10-13,15-16,18H,1-3,5-6,9,14H2/b21-15-.
What are the key properties of [3-[(E)-2-(4-chlorophenyl)-2-cyanoethenyl]phenyl] 3-cyclohexylpropanoate?
[3-[(E)-2-(4-chlorophenyl)-2-cyanoethenyl]phenyl] 3-cyclohexylpropanoate has a molecular weight of 393.91 g/mol, XLogP of 6.67, 6 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-cyclohexylpropanoate is sourced from PubChem (CID 39115479), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).