4-[(Z)-[2-(3-chlorophenyl)-5-oxo-1,3-oxazol-4-ylidene]methyl]benzonitrile

C17H9ClN2O2 — CID 26496649

IUPAC4-[(Z)-[2-(3-chlorophenyl)-5-oxo-1,3-oxazol-4-ylidene]methyl]benzonitrile
SMILESN#Cc1ccc(/C=C2\N=C(c3cccc(Cl)c3)OC2=O)cc1
InChIInChI=1S/C17H9ClN2O2/c18-14-3-1-2-13(9-14)16-20-15(17(21)22-16)8-11-4-6-12(10-19)7-5-11/h1-9H/b15-8-
InChIKeyVMZANUWYPDAHCQ-NVNXTCNLSA-N
MW308.72 g/mol
LogP3.56
Rot. Bonds2

About 4-[(Z)-[2-(3-chlorophenyl)-5-oxo-1,3-oxazol-4-ylidene]methyl]benzonitrile

4-[(Z)-[2-(3-chlorophenyl)-5-oxo-1,3-oxazol-4-ylidene]methyl]benzonitrile (PubChem CID 26496649) has the molecular formula C17H9ClN2O2 and a molecular weight of 308.72 g/mol. Its IUPAC name is 4-[(Z)-[2-(3-chlorophenyl)-5-oxo-1,3-oxazol-4-ylidene]methyl]benzonitrile.

Molecular Properties

Compound Name4-[(Z)-[2-(3-chlorophenyl)-5-oxo-1,3-oxazol-4-ylidene]methyl]benzonitrile
PubChem CID26496649
Molecular FormulaC17H9ClN2O2
Molecular Weight308.72 g/mol
Exact Mass308.04
IUPAC Name4-[(Z)-[2-(3-chlorophenyl)-5-oxo-1,3-oxazol-4-ylidene]methyl]benzonitrile
SMILESN#Cc1ccc(/C=C2\N=C(c3cccc(Cl)c3)OC2=O)cc1
InChIInChI=1S/C17H9ClN2O2/c18-14-3-1-2-13(9-14)16-20-15(17(21)22-16)8-11-4-6-12(10-19)7-5-11/h1-9H/b15-8-
InChIKeyVMZANUWYPDAHCQ-NVNXTCNLSA-N
XLogP3.56
TPSA62.45 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500308.72
LogP ≤ 53.56
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

2-(3-chlorophenyl)-4-[(3,4-dichlorophenyl)methylidene]-1,3-oxazol-5-one
CID 2826490
2-(3-chlorophenyl)-4-[(4-methoxyphenyl)methylidene]-1,3-oxazol-5-one
CID 2826478
2-(3-chlorophenyl)-4-[(4-phenylmethoxyphenyl)methylidene]-1,3-oxazol-5-one
CID 3109497
(4Z)-2-(3-chlorophenyl)-4-[(4-morpholin-4-ylphenyl)methylidene]-1,3-oxazol-5-one
CID 9312954
2-[3-[(Z)-[2-(3-chlorophenyl)-5-oxo-1,3-oxazol-4-ylidene]methyl]phenoxy]acetonitrile
CID 97433512
2-(3-chlorophenyl)-4-[[4-(3-methylbutoxy)phenyl]methylidene]-1,3-oxazol-5-one
CID 4185168
(4Z)-4-[(3-chlorophenyl)methylidene]-2-(3-methylphenyl)-1,3-oxazol-5-one
CID 2689805
4-[(Z)-[2-(4-nitrophenyl)-5-oxo-1,3-oxazol-4-ylidene]methyl]benzonitrile
CID 19665085
(4E)-4-[(5-bromothiophen-3-yl)methylidene]-2-(3-chlorophenyl)-1,3-oxazol-5-one
CID 47024923
(4E)-2-(3-chlorophenyl)-4-[(4-methoxy-3-methylphenyl)methylidene]-1,3-oxazol-5-one
CID 108937218
4-[(3-chlorophenyl)methylidene]-2-(3-methoxyphenyl)-1,3-oxazol-5-one
CID 3966448
(4E)-4-[(3-chlorophenyl)methylidene]-2-(4-methylphenyl)-1,3-oxazol-5-one
CID 20831486

Frequently Asked Questions

What is the IUPAC name of 4-[(Z)-[2-(3-chlorophenyl)-5-oxo-1,3-oxazol-4-ylidene]methyl]benzonitrile?
The IUPAC name of 4-[(Z)-[2-(3-chlorophenyl)-5-oxo-1,3-oxazol-4-ylidene]methyl]benzonitrile (CID 26496649) is 4-[(Z)-[2-(3-chlorophenyl)-5-oxo-1,3-oxazol-4-ylidene]methyl]benzonitrile.
What is the SMILES notation for 4-[(Z)-[2-(3-chlorophenyl)-5-oxo-1,3-oxazol-4-ylidene]methyl]benzonitrile?
The canonical SMILES for 4-[(Z)-[2-(3-chlorophenyl)-5-oxo-1,3-oxazol-4-ylidene]methyl]benzonitrile is N#Cc1ccc(/C=C2\N=C(c3cccc(Cl)c3)OC2=O)cc1.
What is the InChIKey of 4-[(Z)-[2-(3-chlorophenyl)-5-oxo-1,3-oxazol-4-ylidene]methyl]benzonitrile?
The InChIKey is VMZANUWYPDAHCQ-NVNXTCNLSA-N. The full InChI is InChI=1S/C17H9ClN2O2/c18-14-3-1-2-13(9-14)16-20-15(17(21)22-16)8-11-4-6-12(10-19)7-5-11/h1-9H/b15-8-.
What are the key properties of 4-[(Z)-[2-(3-chlorophenyl)-5-oxo-1,3-oxazol-4-ylidene]methyl]benzonitrile?
4-[(Z)-[2-(3-chlorophenyl)-5-oxo-1,3-oxazol-4-ylidene]methyl]benzonitrile has a molecular weight of 308.72 g/mol, XLogP of 3.56, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(Z)-[2-(3-chlorophenyl)-5-oxo-1,3-oxazol-4-ylidene]methyl]benzonitrile is sourced from PubChem (CID 26496649), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).