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

C24H18ClNO2 — CID 39113964

IUPAC[4-[(E)-2-(3-chlorophenyl)-2-cyanoethenyl]phenyl] 3-phenylpropanoate
SMILESN#C/C(=C/c1ccc(OC(=O)CCc2ccccc2)cc1)c1cccc(Cl)c1
InChIInChI=1S/C24H18ClNO2/c25-22-8-4-7-20(16-22)21(17-26)15-19-9-12-23(13-10-19)28-24(27)14-11-18-5-2-1-3-6-18/h1-10,12-13,15-16H,11,14H2/b21-15-
InChIKeyFVGCDLXHKFJELI-QNGOZBTKSA-N
MW387.87 g/mol
LogP5.94
Rot. Bonds6

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

[4-[(E)-2-(3-chlorophenyl)-2-cyanoethenyl]phenyl] 3-phenylpropanoate (PubChem CID 39113964) has the molecular formula C24H18ClNO2 and a molecular weight of 387.87 g/mol. Its IUPAC name is [4-[(E)-2-(3-chlorophenyl)-2-cyanoethenyl]phenyl] 3-phenylpropanoate.

Molecular Properties

Compound Name[4-[(E)-2-(3-chlorophenyl)-2-cyanoethenyl]phenyl] 3-phenylpropanoate
PubChem CID39113964
Molecular FormulaC24H18ClNO2
Molecular Weight387.87 g/mol
Exact Mass387.10
IUPAC Name[4-[(E)-2-(3-chlorophenyl)-2-cyanoethenyl]phenyl] 3-phenylpropanoate
SMILESN#C/C(=C/c1ccc(OC(=O)CCc2ccccc2)cc1)c1cccc(Cl)c1
InChIInChI=1S/C24H18ClNO2/c25-22-8-4-7-20(16-22)21(17-26)15-19-9-12-23(13-10-19)28-24(27)14-11-18-5-2-1-3-6-18/h1-10,12-13,15-16H,11,14H2/b21-15-
InChIKeyFVGCDLXHKFJELI-QNGOZBTKSA-N
XLogP5.94
TPSA50.09 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500387.87
LogP ≤ 55.94
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

[4-[(E)-2-(3-chlorophenyl)-2-cyanoethenyl]phenyl] 2,2,2-trichloroacetate
CID 39114006
[4-[(E)-2-(3-chlorophenyl)-2-cyanoethenyl]phenyl] pyridine-3-carboxylate
CID 39113977
[3-[(E)-2-(3-chlorophenyl)-2-cyanoethenyl]phenyl] 2-(4-chlorophenoxy)acetate
CID 39114892
[4-[(E)-2-(4-chlorophenyl)-2-cyanoethenyl]phenyl] butanoate
CID 39113811
[4-[(E)-2-cyano-2-phenylethenyl]phenyl] 2-(3-ethylphenoxy)acetate
CID 39112770
[4-[(E)-2-(3-chlorophenyl)-2-cyanoethenyl]phenyl] 3-nitrobenzoate
CID 39114030
[4-[(E)-2-cyano-2-phenylethenyl]phenyl] 3-(1,3-dioxoisoindol-2-yl)propanoate
CID 39112793
[3-[(E)-2-cyano-2-phenylethenyl]phenyl] 3-(3,4-dimethoxyphenyl)propanoate
CID 39115033
[3-[(E)-2-cyano-2-phenylethenyl]phenyl] 2-phenylacetate
CID 39114997
(E)-2,3-bis(3-chlorophenyl)prop-2-enenitrile
CID 696997
[4-[(E)-2-(4-chlorophenyl)-2-cyanoethenyl]phenyl] 4-(2,4-dichlorophenoxy)butanoate
CID 39113898
[4-[(E)-2-cyano-2-phenylethenyl]phenyl] 2-(4-ethoxyphenyl)acetate
CID 39112684

Frequently Asked Questions

What is the IUPAC name of [4-[(E)-2-(3-chlorophenyl)-2-cyanoethenyl]phenyl] 3-phenylpropanoate?
The IUPAC name of [4-[(E)-2-(3-chlorophenyl)-2-cyanoethenyl]phenyl] 3-phenylpropanoate (CID 39113964) is [4-[(E)-2-(3-chlorophenyl)-2-cyanoethenyl]phenyl] 3-phenylpropanoate.
What is the SMILES notation for [4-[(E)-2-(3-chlorophenyl)-2-cyanoethenyl]phenyl] 3-phenylpropanoate?
The canonical SMILES for [4-[(E)-2-(3-chlorophenyl)-2-cyanoethenyl]phenyl] 3-phenylpropanoate is N#C/C(=C/c1ccc(OC(=O)CCc2ccccc2)cc1)c1cccc(Cl)c1.
What is the InChIKey of [4-[(E)-2-(3-chlorophenyl)-2-cyanoethenyl]phenyl] 3-phenylpropanoate?
The InChIKey is FVGCDLXHKFJELI-QNGOZBTKSA-N. The full InChI is InChI=1S/C24H18ClNO2/c25-22-8-4-7-20(16-22)21(17-26)15-19-9-12-23(13-10-19)28-24(27)14-11-18-5-2-1-3-6-18/h1-10,12-13,15-16H,11,14H2/b21-15-.
What are the key properties of [4-[(E)-2-(3-chlorophenyl)-2-cyanoethenyl]phenyl] 3-phenylpropanoate?
[4-[(E)-2-(3-chlorophenyl)-2-cyanoethenyl]phenyl] 3-phenylpropanoate has a molecular weight of 387.87 g/mol, XLogP of 5.94, 6 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[(E)-2-(3-chlorophenyl)-2-cyanoethenyl]phenyl] 3-phenylpropanoate is sourced from PubChem (CID 39113964), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).