[4-[(E)-2-cyano-2-(2-fluorophenyl)ethenyl]phenyl] 2-methylpropanoate

C19H16FNO2 — CID 39114036

IUPAC[4-[(E)-2-cyano-2-(2-fluorophenyl)ethenyl]phenyl] 2-methylpropanoate
SMILESCC(C)C(=O)Oc1ccc(/C=C(/C#N)c2ccccc2F)cc1
InChIInChI=1S/C19H16FNO2/c1-13(2)19(22)23-16-9-7-14(8-10-16)11-15(12-21)17-5-3-4-6-18(17)20/h3-11,13H,1-2H3/b15-11-
InChIKeyNTXWPOFEUYAZRD-PTNGSMBKSA-N
MW309.34 g/mol
LogP4.45
Rot. Bonds4

About [4-[(E)-2-cyano-2-(2-fluorophenyl)ethenyl]phenyl] 2-methylpropanoate

[4-[(E)-2-cyano-2-(2-fluorophenyl)ethenyl]phenyl] 2-methylpropanoate (PubChem CID 39114036) has the molecular formula C19H16FNO2 and a molecular weight of 309.34 g/mol. Its IUPAC name is [4-[(E)-2-cyano-2-(2-fluorophenyl)ethenyl]phenyl] 2-methylpropanoate.

Molecular Properties

Compound Name[4-[(E)-2-cyano-2-(2-fluorophenyl)ethenyl]phenyl] 2-methylpropanoate
PubChem CID39114036
Molecular FormulaC19H16FNO2
Molecular Weight309.34 g/mol
Exact Mass309.12
IUPAC Name[4-[(E)-2-cyano-2-(2-fluorophenyl)ethenyl]phenyl] 2-methylpropanoate
SMILESCC(C)C(=O)Oc1ccc(/C=C(/C#N)c2ccccc2F)cc1
InChIInChI=1S/C19H16FNO2/c1-13(2)19(22)23-16-9-7-14(8-10-16)11-15(12-21)17-5-3-4-6-18(17)20/h3-11,13H,1-2H3/b15-11-
InChIKeyNTXWPOFEUYAZRD-PTNGSMBKSA-N
XLogP4.45
TPSA50.09 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500309.34
LogP ≤ 54.45
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-cyano-2-(2-fluorophenyl)ethenyl]phenyl] 2,2-diphenylacetate
CID 39114064
[4-[(E)-2-cyano-2-(2-fluorophenyl)ethenyl]phenyl] 2-phenoxyacetate
CID 39114076
[4-[(E)-2-cyano-2-(2-fluorophenyl)ethenyl]phenyl] 5-bromofuran-2-carboxylate
CID 39114095
[4-[(E)-2-cyano-2-(2-fluorophenyl)ethenyl]phenyl] 2-(3-ethylphenoxy)acetate
CID 39114105
2-(2-fluorophenyl)-3-(4-phenylphenyl)prop-2-enenitrile
CID 5234959
[4-[(E)-2-cyano-2-(2-methoxyphenyl)ethenyl]phenyl] 2-methoxybenzoate
CID 39113074
(Z)-3-[4-(dimethylamino)phenyl]-2-(2-fluorophenyl)prop-2-enenitrile
CID 853953
[4-[(E)-2-cyano-2-(2-fluorophenyl)ethenyl]-2-methoxyphenyl] 3-methylbutanoate
CID 39114154
2-(2-fluorophenyl)-3-[4-(trifluoromethyl)phenyl]prop-2-enenitrile
CID 3979739
[4-[(E)-2-cyano-2-(2-fluorophenyl)ethenyl]-2-methoxyphenyl] 2-(4-methylphenoxy)acetate
CID 39114205
[4-[(E)-2-cyano-2-(2-methoxyphenyl)ethenyl]-2-methoxyphenyl] 2-fluorobenzoate
CID 39114380
[4-[(E)-2-cyano-2-(2-methoxyphenyl)ethenyl]phenyl] 2,2,2-trichloroacetate
CID 39113423

Frequently Asked Questions

What is the IUPAC name of [4-[(E)-2-cyano-2-(2-fluorophenyl)ethenyl]phenyl] 2-methylpropanoate?
The IUPAC name of [4-[(E)-2-cyano-2-(2-fluorophenyl)ethenyl]phenyl] 2-methylpropanoate (CID 39114036) is [4-[(E)-2-cyano-2-(2-fluorophenyl)ethenyl]phenyl] 2-methylpropanoate.
What is the SMILES notation for [4-[(E)-2-cyano-2-(2-fluorophenyl)ethenyl]phenyl] 2-methylpropanoate?
The canonical SMILES for [4-[(E)-2-cyano-2-(2-fluorophenyl)ethenyl]phenyl] 2-methylpropanoate is CC(C)C(=O)Oc1ccc(/C=C(/C#N)c2ccccc2F)cc1.
What is the InChIKey of [4-[(E)-2-cyano-2-(2-fluorophenyl)ethenyl]phenyl] 2-methylpropanoate?
The InChIKey is NTXWPOFEUYAZRD-PTNGSMBKSA-N. The full InChI is InChI=1S/C19H16FNO2/c1-13(2)19(22)23-16-9-7-14(8-10-16)11-15(12-21)17-5-3-4-6-18(17)20/h3-11,13H,1-2H3/b15-11-.
What are the key properties of [4-[(E)-2-cyano-2-(2-fluorophenyl)ethenyl]phenyl] 2-methylpropanoate?
[4-[(E)-2-cyano-2-(2-fluorophenyl)ethenyl]phenyl] 2-methylpropanoate has a molecular weight of 309.34 g/mol, XLogP of 4.45, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[(E)-2-cyano-2-(2-fluorophenyl)ethenyl]phenyl] 2-methylpropanoate is sourced from PubChem (CID 39114036), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).