[3-[(E)-2-cyano-2-phenylethenyl]phenyl] 4-fluorobenzoate

C22H14FNO2 — CID 39114979

IUPAC[3-[(E)-2-cyano-2-phenylethenyl]phenyl] 4-fluorobenzoate
SMILESN#C/C(=C/c1cccc(OC(=O)c2ccc(F)cc2)c1)c1ccccc1
InChIInChI=1S/C22H14FNO2/c23-20-11-9-18(10-12-20)22(25)26-21-8-4-5-16(14-21)13-19(15-24)17-6-2-1-3-7-17/h1-14H/b19-13-
InChIKeyMTOMGGPRXQKMGO-UYRXBGFRSA-N
MW343.36 g/mol
LogP5.11
Rot. Bonds4

About [3-[(E)-2-cyano-2-phenylethenyl]phenyl] 4-fluorobenzoate

[3-[(E)-2-cyano-2-phenylethenyl]phenyl] 4-fluorobenzoate (PubChem CID 39114979) has the molecular formula C22H14FNO2 and a molecular weight of 343.36 g/mol. Its IUPAC name is [3-[(E)-2-cyano-2-phenylethenyl]phenyl] 4-fluorobenzoate.

Molecular Properties

Compound Name[3-[(E)-2-cyano-2-phenylethenyl]phenyl] 4-fluorobenzoate
PubChem CID39114979
Molecular FormulaC22H14FNO2
Molecular Weight343.36 g/mol
Exact Mass343.10
IUPAC Name[3-[(E)-2-cyano-2-phenylethenyl]phenyl] 4-fluorobenzoate
SMILESN#C/C(=C/c1cccc(OC(=O)c2ccc(F)cc2)c1)c1ccccc1
InChIInChI=1S/C22H14FNO2/c23-20-11-9-18(10-12-20)22(25)26-21-8-4-5-16(14-21)13-19(15-24)17-6-2-1-3-7-17/h1-14H/b19-13-
InChIKeyMTOMGGPRXQKMGO-UYRXBGFRSA-N
XLogP5.11
TPSA50.09 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500343.36
LogP ≤ 55.11
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-methoxybenzoate
CID 39114983
[3-[(E)-2-cyano-2-phenylethenyl]phenyl] 1,3-benzodioxole-5-carboxylate
CID 39115018
[3-[(E)-2-cyano-2-(2-fluorophenyl)ethenyl]phenyl] 4-methoxybenzoate
CID 39115210
[3-[(E)-2-cyano-2-phenylethenyl]phenyl] 2-phenylacetate
CID 39114997
[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-(4-chlorophenyl)-2-cyanoethenyl]phenyl] 3,4-dichlorobenzoate
CID 39115430
[3-(3-oxo-3-phenylprop-1-enyl)phenyl] 4-fluorobenzoate
CID 5087937
[3-[(E)-2-cyano-2-(4-methoxyphenyl)ethenyl]phenyl] 2-methoxybenzoate
CID 39115537
[3-[(E)-2-cyano-2-(2-methoxyphenyl)ethenyl]phenyl] 4-chlorobenzoate
CID 39115127
[3-[(E)-2-(3-chlorophenyl)-2-cyanoethenyl]phenyl] 4-pyrrol-1-ylbenzoate
CID 39114951
[3-[(E)-2-(4-chlorophenyl)-2-cyanoethenyl]phenyl] furan-2-carboxylate
CID 39115414

Frequently Asked Questions

What is the IUPAC name of [3-[(E)-2-cyano-2-phenylethenyl]phenyl] 4-fluorobenzoate?
The IUPAC name of [3-[(E)-2-cyano-2-phenylethenyl]phenyl] 4-fluorobenzoate (CID 39114979) is [3-[(E)-2-cyano-2-phenylethenyl]phenyl] 4-fluorobenzoate.
What is the SMILES notation for [3-[(E)-2-cyano-2-phenylethenyl]phenyl] 4-fluorobenzoate?
The canonical SMILES for [3-[(E)-2-cyano-2-phenylethenyl]phenyl] 4-fluorobenzoate is N#C/C(=C/c1cccc(OC(=O)c2ccc(F)cc2)c1)c1ccccc1.
What is the InChIKey of [3-[(E)-2-cyano-2-phenylethenyl]phenyl] 4-fluorobenzoate?
The InChIKey is MTOMGGPRXQKMGO-UYRXBGFRSA-N. The full InChI is InChI=1S/C22H14FNO2/c23-20-11-9-18(10-12-20)22(25)26-21-8-4-5-16(14-21)13-19(15-24)17-6-2-1-3-7-17/h1-14H/b19-13-.
What are the key properties of [3-[(E)-2-cyano-2-phenylethenyl]phenyl] 4-fluorobenzoate?
[3-[(E)-2-cyano-2-phenylethenyl]phenyl] 4-fluorobenzoate has a molecular weight of 343.36 g/mol, XLogP of 5.11, 4 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] 4-fluorobenzoate is sourced from PubChem (CID 39114979), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).