[3-[(E)-2-cyano-2-phenylethenyl]phenyl] 2-phenylacetate

C23H17NO2 — CID 39114997

IUPAC[3-[(E)-2-cyano-2-phenylethenyl]phenyl] 2-phenylacetate
SMILESN#C/C(=C/c1cccc(OC(=O)Cc2ccccc2)c1)c1ccccc1
InChIInChI=1S/C23H17NO2/c24-17-21(20-11-5-2-6-12-20)14-19-10-7-13-22(15-19)26-23(25)16-18-8-3-1-4-9-18/h1-15H,16H2/b21-14-
InChIKeyAEMHXYTTWXAQFV-STZFKDTASA-N
MW339.39 g/mol
LogP4.90
Rot. Bonds5

About [3-[(E)-2-cyano-2-phenylethenyl]phenyl] 2-phenylacetate

[3-[(E)-2-cyano-2-phenylethenyl]phenyl] 2-phenylacetate (PubChem CID 39114997) has the molecular formula C23H17NO2 and a molecular weight of 339.39 g/mol. Its IUPAC name is [3-[(E)-2-cyano-2-phenylethenyl]phenyl] 2-phenylacetate.

Molecular Properties

Compound Name[3-[(E)-2-cyano-2-phenylethenyl]phenyl] 2-phenylacetate
PubChem CID39114997
Molecular FormulaC23H17NO2
Molecular Weight339.39 g/mol
Exact Mass339.13
IUPAC Name[3-[(E)-2-cyano-2-phenylethenyl]phenyl] 2-phenylacetate
SMILESN#C/C(=C/c1cccc(OC(=O)Cc2ccccc2)c1)c1ccccc1
InChIInChI=1S/C23H17NO2/c24-17-21(20-11-5-2-6-12-20)14-19-10-7-13-22(15-19)26-23(25)16-18-8-3-1-4-9-18/h1-15H,16H2/b21-14-
InChIKeyAEMHXYTTWXAQFV-STZFKDTASA-N
XLogP4.90
TPSA50.09 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500339.39
LogP ≤ 54.90
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-cyano-2-phenylethenyl]phenyl] 2-phenoxyacetate
CID 39115002
[3-[(E)-2-(4-chlorophenyl)-2-cyanoethenyl]phenyl] 2-(4-fluorophenyl)acetate
CID 39115441
[3-[(E)-2-cyano-2-(3,4-dimethoxyphenyl)ethenyl]phenyl] 2-(3,4-dimethoxyphenyl)acetate
CID 39115398
[3-[(E)-2-cyano-2-phenylethenyl]phenyl] 3-(3,4-dimethoxyphenyl)propanoate
CID 39115033
[3-[(E)-2-(4-chlorophenyl)-2-cyanoethenyl]phenyl] 2-benzamidoacetate
CID 39115461
[3-[(E)-2-cyano-2-phenylethenyl]phenyl] 4-fluorobenzoate
CID 39114979
[4-[(E)-2-cyano-2-phenylethenyl]phenyl] 2-(4-ethoxyphenyl)acetate
CID 39112684
[3-[(E)-2-cyano-2-(4-methoxyphenyl)ethenyl]phenyl] 2-chloroacetate
CID 39115519
[3-[(E)-2-cyano-2-phenylethenyl]phenyl] 2-methoxybenzoate
CID 39114983
[3-[(E)-2-cyano-2-phenylethenyl]phenyl] 1,3-benzodioxole-5-carboxylate
CID 39115018
[3-[(E)-2-cyano-2-phenylethenyl]phenyl] 4-(2,4-dichlorophenoxy)butanoate
CID 39115048
[4-[(E)-2-cyano-2-phenylethenyl]phenyl] 2-(3-ethylphenoxy)acetate
CID 39112770

Frequently Asked Questions

What is the IUPAC name of [3-[(E)-2-cyano-2-phenylethenyl]phenyl] 2-phenylacetate?
The IUPAC name of [3-[(E)-2-cyano-2-phenylethenyl]phenyl] 2-phenylacetate (CID 39114997) is [3-[(E)-2-cyano-2-phenylethenyl]phenyl] 2-phenylacetate.
What is the SMILES notation for [3-[(E)-2-cyano-2-phenylethenyl]phenyl] 2-phenylacetate?
The canonical SMILES for [3-[(E)-2-cyano-2-phenylethenyl]phenyl] 2-phenylacetate is N#C/C(=C/c1cccc(OC(=O)Cc2ccccc2)c1)c1ccccc1.
What is the InChIKey of [3-[(E)-2-cyano-2-phenylethenyl]phenyl] 2-phenylacetate?
The InChIKey is AEMHXYTTWXAQFV-STZFKDTASA-N. The full InChI is InChI=1S/C23H17NO2/c24-17-21(20-11-5-2-6-12-20)14-19-10-7-13-22(15-19)26-23(25)16-18-8-3-1-4-9-18/h1-15H,16H2/b21-14-.
What are the key properties of [3-[(E)-2-cyano-2-phenylethenyl]phenyl] 2-phenylacetate?
[3-[(E)-2-cyano-2-phenylethenyl]phenyl] 2-phenylacetate has a molecular weight of 339.39 g/mol, XLogP of 4.90, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [3-[(E)-2-cyano-2-phenylethenyl]phenyl] 2-phenylacetate is sourced from PubChem (CID 39114997), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).