3-[N-ethyl-4-[(Z)-[2-(2-fluorophenyl)-5-oxo-1,3-oxazol-4-ylidene]methyl]-3-methylanilino]propanenitrile

C22H20FN3O2 — CID 9312747

IUPAC3-[N-ethyl-4-[(Z)-[2-(2-fluorophenyl)-5-oxo-1,3-oxazol-4-ylidene]methyl]-3-methylanilino]propanenitrile
SMILESCCN(CCC#N)c1ccc(/C=C2\N=C(c3ccccc3F)OC2=O)c(C)c1
InChIInChI=1S/C22H20FN3O2/c1-3-26(12-6-11-24)17-10-9-16(15(2)13-17)14-20-22(27)28-21(25-20)18-7-4-5-8-19(18)23/h4-5,7-10,13-14H,3,6,12H2,1-2H3/b20-14-
InChIKeySWHHWRLETYBRAD-ZHZULCJRSA-N
MW377.42 g/mol
LogP4.22
Rot. Bonds6

About 3-[N-ethyl-4-[(Z)-[2-(2-fluorophenyl)-5-oxo-1,3-oxazol-4-ylidene]methyl]-3-methylanilino]propanenitrile

3-[N-ethyl-4-[(Z)-[2-(2-fluorophenyl)-5-oxo-1,3-oxazol-4-ylidene]methyl]-3-methylanilino]propanenitrile (PubChem CID 9312747) has the molecular formula C22H20FN3O2 and a molecular weight of 377.42 g/mol. Its IUPAC name is 3-[N-ethyl-4-[(Z)-[2-(2-fluorophenyl)-5-oxo-1,3-oxazol-4-ylidene]methyl]-3-methylanilino]propanenitrile.

Molecular Properties

Compound Name3-[N-ethyl-4-[(Z)-[2-(2-fluorophenyl)-5-oxo-1,3-oxazol-4-ylidene]methyl]-3-methylanilino]propanenitrile
PubChem CID9312747
Molecular FormulaC22H20FN3O2
Molecular Weight377.42 g/mol
Exact Mass377.15
IUPAC Name3-[N-ethyl-4-[(Z)-[2-(2-fluorophenyl)-5-oxo-1,3-oxazol-4-ylidene]methyl]-3-methylanilino]propanenitrile
SMILESCCN(CCC#N)c1ccc(/C=C2\N=C(c3ccccc3F)OC2=O)c(C)c1
InChIInChI=1S/C22H20FN3O2/c1-3-26(12-6-11-24)17-10-9-16(15(2)13-17)14-20-22(27)28-21(25-20)18-7-4-5-8-19(18)23/h4-5,7-10,13-14H,3,6,12H2,1-2H3/b20-14-
InChIKeySWHHWRLETYBRAD-ZHZULCJRSA-N
XLogP4.22
TPSA65.69 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500377.42
LogP ≤ 54.22
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_B(251)', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 3-[N-ethyl-4-[(Z)-[2-(2-fluorophenyl)-5-oxo-1,3-oxazol-4-ylidene]methyl]-3-methylanilino]propanenitrile?
The IUPAC name of 3-[N-ethyl-4-[(Z)-[2-(2-fluorophenyl)-5-oxo-1,3-oxazol-4-ylidene]methyl]-3-methylanilino]propanenitrile (CID 9312747) is 3-[N-ethyl-4-[(Z)-[2-(2-fluorophenyl)-5-oxo-1,3-oxazol-4-ylidene]methyl]-3-methylanilino]propanenitrile.
What is the SMILES notation for 3-[N-ethyl-4-[(Z)-[2-(2-fluorophenyl)-5-oxo-1,3-oxazol-4-ylidene]methyl]-3-methylanilino]propanenitrile?
The canonical SMILES for 3-[N-ethyl-4-[(Z)-[2-(2-fluorophenyl)-5-oxo-1,3-oxazol-4-ylidene]methyl]-3-methylanilino]propanenitrile is CCN(CCC#N)c1ccc(/C=C2\N=C(c3ccccc3F)OC2=O)c(C)c1.
What is the InChIKey of 3-[N-ethyl-4-[(Z)-[2-(2-fluorophenyl)-5-oxo-1,3-oxazol-4-ylidene]methyl]-3-methylanilino]propanenitrile?
The InChIKey is SWHHWRLETYBRAD-ZHZULCJRSA-N. The full InChI is InChI=1S/C22H20FN3O2/c1-3-26(12-6-11-24)17-10-9-16(15(2)13-17)14-20-22(27)28-21(25-20)18-7-4-5-8-19(18)23/h4-5,7-10,13-14H,3,6,12H2,1-2H3/b20-14-.
What are the key properties of 3-[N-ethyl-4-[(Z)-[2-(2-fluorophenyl)-5-oxo-1,3-oxazol-4-ylidene]methyl]-3-methylanilino]propanenitrile?
3-[N-ethyl-4-[(Z)-[2-(2-fluorophenyl)-5-oxo-1,3-oxazol-4-ylidene]methyl]-3-methylanilino]propanenitrile has a molecular weight of 377.42 g/mol, XLogP of 4.22, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[N-ethyl-4-[(Z)-[2-(2-fluorophenyl)-5-oxo-1,3-oxazol-4-ylidene]methyl]-3-methylanilino]propanenitrile is sourced from PubChem (CID 9312747), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).