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

C24H17ClN2O3 — CID 39115461

IUPAC[3-[(E)-2-(4-chlorophenyl)-2-cyanoethenyl]phenyl] 2-benzamidoacetate
SMILESN#C/C(=C/c1cccc(OC(=O)CNC(=O)c2ccccc2)c1)c1ccc(Cl)cc1
InChIInChI=1S/C24H17ClN2O3/c25-21-11-9-18(10-12-21)20(15-26)13-17-5-4-8-22(14-17)30-23(28)16-27-24(29)19-6-2-1-3-7-19/h1-14H,16H2,(H,27,29)/b20-13-
InChIKeyHCRBYAOCJNWSHA-MOSHPQCFSA-N
MW416.86 g/mol
LogP4.74
Rot. Bonds6

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

[3-[(E)-2-(4-chlorophenyl)-2-cyanoethenyl]phenyl] 2-benzamidoacetate (PubChem CID 39115461) has the molecular formula C24H17ClN2O3 and a molecular weight of 416.86 g/mol. Its IUPAC name is [3-[(E)-2-(4-chlorophenyl)-2-cyanoethenyl]phenyl] 2-benzamidoacetate.

Molecular Properties

Compound Name[3-[(E)-2-(4-chlorophenyl)-2-cyanoethenyl]phenyl] 2-benzamidoacetate
PubChem CID39115461
Molecular FormulaC24H17ClN2O3
Molecular Weight416.86 g/mol
Exact Mass416.09
IUPAC Name[3-[(E)-2-(4-chlorophenyl)-2-cyanoethenyl]phenyl] 2-benzamidoacetate
SMILESN#C/C(=C/c1cccc(OC(=O)CNC(=O)c2ccccc2)c1)c1ccc(Cl)cc1
InChIInChI=1S/C24H17ClN2O3/c25-21-11-9-18(10-12-21)20(15-26)13-17-5-4-8-22(14-17)30-23(28)16-27-24(29)19-6-2-1-3-7-19/h1-14H,16H2,(H,27,29)/b20-13-
InChIKeyHCRBYAOCJNWSHA-MOSHPQCFSA-N
XLogP4.74
TPSA79.19 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500416.86
LogP ≤ 54.74
H-Bond Donors ≤ 51
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-(2-fluorophenyl)ethenyl]phenyl] 2-benzamidoacetate
CID 39115245
[3-[(E)-2-cyano-2-phenylethenyl]phenyl] 2-phenoxyacetate
CID 39115002
[3-[(E)-2-cyano-2-phenylethenyl]phenyl] 2-phenylacetate
CID 39114997
[3-[(E)-2-(4-chlorophenyl)-2-cyanoethenyl]phenyl] 2-(4-fluorophenyl)acetate
CID 39115441
[3-[(E)-2-(4-chlorophenyl)-2-cyanoethenyl]phenyl] 3-cyclohexylpropanoate
CID 39115479
[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] 3,4-dichlorobenzoate
CID 39115430
[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] 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] 4-fluorobenzoate
CID 39114979

Frequently Asked Questions

What is the IUPAC name of [3-[(E)-2-(4-chlorophenyl)-2-cyanoethenyl]phenyl] 2-benzamidoacetate?
The IUPAC name of [3-[(E)-2-(4-chlorophenyl)-2-cyanoethenyl]phenyl] 2-benzamidoacetate (CID 39115461) is [3-[(E)-2-(4-chlorophenyl)-2-cyanoethenyl]phenyl] 2-benzamidoacetate.
What is the SMILES notation for [3-[(E)-2-(4-chlorophenyl)-2-cyanoethenyl]phenyl] 2-benzamidoacetate?
The canonical SMILES for [3-[(E)-2-(4-chlorophenyl)-2-cyanoethenyl]phenyl] 2-benzamidoacetate is N#C/C(=C/c1cccc(OC(=O)CNC(=O)c2ccccc2)c1)c1ccc(Cl)cc1.
What is the InChIKey of [3-[(E)-2-(4-chlorophenyl)-2-cyanoethenyl]phenyl] 2-benzamidoacetate?
The InChIKey is HCRBYAOCJNWSHA-MOSHPQCFSA-N. The full InChI is InChI=1S/C24H17ClN2O3/c25-21-11-9-18(10-12-21)20(15-26)13-17-5-4-8-22(14-17)30-23(28)16-27-24(29)19-6-2-1-3-7-19/h1-14H,16H2,(H,27,29)/b20-13-.
What are the key properties of [3-[(E)-2-(4-chlorophenyl)-2-cyanoethenyl]phenyl] 2-benzamidoacetate?
[3-[(E)-2-(4-chlorophenyl)-2-cyanoethenyl]phenyl] 2-benzamidoacetate has a molecular weight of 416.86 g/mol, XLogP of 4.74, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [3-[(E)-2-(4-chlorophenyl)-2-cyanoethenyl]phenyl] 2-benzamidoacetate is sourced from PubChem (CID 39115461), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).