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

C23H17NO3 — CID 39115002

IUPAC[3-[(E)-2-cyano-2-phenylethenyl]phenyl] 2-phenoxyacetate
SMILESN#C/C(=C/c1cccc(OC(=O)COc2ccccc2)c1)c1ccccc1
InChIInChI=1S/C23H17NO3/c24-16-20(19-9-3-1-4-10-19)14-18-8-7-13-22(15-18)27-23(25)17-26-21-11-5-2-6-12-21/h1-15H,17H2/b20-14-
InChIKeyDHYSBDRUZKNRRU-ZHZULCJRSA-N
MW355.39 g/mol
LogP4.74
Rot. Bonds6

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

[3-[(E)-2-cyano-2-phenylethenyl]phenyl] 2-phenoxyacetate (PubChem CID 39115002) has the molecular formula C23H17NO3 and a molecular weight of 355.39 g/mol. Its IUPAC name is [3-[(E)-2-cyano-2-phenylethenyl]phenyl] 2-phenoxyacetate.

Molecular Properties

Compound Name[3-[(E)-2-cyano-2-phenylethenyl]phenyl] 2-phenoxyacetate
PubChem CID39115002
Molecular FormulaC23H17NO3
Molecular Weight355.39 g/mol
Exact Mass355.12
IUPAC Name[3-[(E)-2-cyano-2-phenylethenyl]phenyl] 2-phenoxyacetate
SMILESN#C/C(=C/c1cccc(OC(=O)COc2ccccc2)c1)c1ccccc1
InChIInChI=1S/C23H17NO3/c24-16-20(19-9-3-1-4-10-19)14-18-8-7-13-22(15-18)27-23(25)17-26-21-11-5-2-6-12-21/h1-15H,17H2/b20-14-
InChIKeyDHYSBDRUZKNRRU-ZHZULCJRSA-N
XLogP4.74
TPSA59.32 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500355.39
LogP ≤ 54.74
H-Bond Donors ≤ 50
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-(3-chlorophenyl)-2-cyanoethenyl]phenyl] 2-(4-chlorophenoxy)acetate
CID 39114892
[3-[(E)-2-cyano-2-phenylethenyl]phenyl] 2-phenylacetate
CID 39114997
[4-[(E)-2-cyano-2-phenylethenyl]phenyl] 2-(3-ethylphenoxy)acetate
CID 39112770
[3-[(E)-2-cyano-2-(2-fluorophenyl)ethenyl]phenyl] 2-(4-ethoxyphenoxy)acetate
CID 39115252
[3-[(E)-2-cyano-2-(4-methoxyphenyl)ethenyl]phenyl] 2-(2,3-dimethylphenoxy)acetate
CID 39115578
[3-[(E)-2-(4-chlorophenyl)-2-cyanoethenyl]phenyl] 2-benzamidoacetate
CID 39115461
[3-[(E)-2-(3-chlorophenyl)-2-cyanoethenyl]phenyl] 2-(2,3-dimethylphenoxy)acetate
CID 39114913
[3-[(E)-2-cyano-2-phenylethenyl]phenyl] 4-fluorobenzoate
CID 39114979
2-[4-[(Z)-1-cyano-2-phenylethenyl]phenoxy]acetic acid
CID 156772109
[3-[(E)-2-cyano-2-phenylethenyl]phenyl] 4-(2,4-dichlorophenoxy)butanoate
CID 39115048
[3-[(E)-2-cyano-2-(3,4-dimethoxyphenyl)ethenyl]phenyl] 2-(2-chlorophenoxy)acetate
CID 39115363
[3-[(E)-2-cyano-2-phenylethenyl]phenyl] 3-(3,4-dimethoxyphenyl)propanoate
CID 39115033

Frequently Asked Questions

What is the IUPAC name of [3-[(E)-2-cyano-2-phenylethenyl]phenyl] 2-phenoxyacetate?
The IUPAC name of [3-[(E)-2-cyano-2-phenylethenyl]phenyl] 2-phenoxyacetate (CID 39115002) is [3-[(E)-2-cyano-2-phenylethenyl]phenyl] 2-phenoxyacetate.
What is the SMILES notation for [3-[(E)-2-cyano-2-phenylethenyl]phenyl] 2-phenoxyacetate?
The canonical SMILES for [3-[(E)-2-cyano-2-phenylethenyl]phenyl] 2-phenoxyacetate is N#C/C(=C/c1cccc(OC(=O)COc2ccccc2)c1)c1ccccc1.
What is the InChIKey of [3-[(E)-2-cyano-2-phenylethenyl]phenyl] 2-phenoxyacetate?
The InChIKey is DHYSBDRUZKNRRU-ZHZULCJRSA-N. The full InChI is InChI=1S/C23H17NO3/c24-16-20(19-9-3-1-4-10-19)14-18-8-7-13-22(15-18)27-23(25)17-26-21-11-5-2-6-12-21/h1-15H,17H2/b20-14-.
What are the key properties of [3-[(E)-2-cyano-2-phenylethenyl]phenyl] 2-phenoxyacetate?
[3-[(E)-2-cyano-2-phenylethenyl]phenyl] 2-phenoxyacetate has a molecular weight of 355.39 g/mol, XLogP of 4.74, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [3-[(E)-2-cyano-2-phenylethenyl]phenyl] 2-phenoxyacetate is sourced from PubChem (CID 39115002), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).