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

C18H11ClN2O3 — CID 97433512

IUPAC2-[3-[(Z)-[2-(3-chlorophenyl)-5-oxo-1,3-oxazol-4-ylidene]methyl]phenoxy]acetonitrile
SMILESN#CCOc1cccc(/C=C2\N=C(c3cccc(Cl)c3)OC2=O)c1
InChIInChI=1S/C18H11ClN2O3/c19-14-5-2-4-13(11-14)17-21-16(18(22)24-17)10-12-3-1-6-15(9-12)23-8-7-20/h1-6,9-11H,8H2/b16-10-
InChIKeyWJLANFSKFGUAEM-YBEGLDIGSA-N
MW338.75 g/mol
LogP3.59
Rot. Bonds4

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

2-[3-[(Z)-[2-(3-chlorophenyl)-5-oxo-1,3-oxazol-4-ylidene]methyl]phenoxy]acetonitrile (PubChem CID 97433512) has the molecular formula C18H11ClN2O3 and a molecular weight of 338.75 g/mol. Its IUPAC name is 2-[3-[(Z)-[2-(3-chlorophenyl)-5-oxo-1,3-oxazol-4-ylidene]methyl]phenoxy]acetonitrile.

Molecular Properties

Compound Name2-[3-[(Z)-[2-(3-chlorophenyl)-5-oxo-1,3-oxazol-4-ylidene]methyl]phenoxy]acetonitrile
PubChem CID97433512
Molecular FormulaC18H11ClN2O3
Molecular Weight338.75 g/mol
Exact Mass338.05
IUPAC Name2-[3-[(Z)-[2-(3-chlorophenyl)-5-oxo-1,3-oxazol-4-ylidene]methyl]phenoxy]acetonitrile
SMILESN#CCOc1cccc(/C=C2\N=C(c3cccc(Cl)c3)OC2=O)c1
InChIInChI=1S/C18H11ClN2O3/c19-14-5-2-4-13(11-14)17-21-16(18(22)24-17)10-12-3-1-6-15(9-12)23-8-7-20/h1-6,9-11H,8H2/b16-10-
InChIKeyWJLANFSKFGUAEM-YBEGLDIGSA-N
XLogP3.59
TPSA71.68 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500338.75
LogP ≤ 53.59
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze 2-[3-[(Z)-[2-(3-chlorophenyl)-5-oxo-1,3-oxazol-4-ylidene]methyl]phenoxy]acetonitrile with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

2-[3-[(E)-[2-(3,5-dimethylphenyl)-5-oxo-1,3-oxazol-4-ylidene]methyl]phenoxy]acetonitrile
CID 47046665
2-(3-chlorophenyl)-4-[[3-[(2-chlorophenyl)methoxy]phenyl]methylidene]-1,3-oxazol-5-one
CID 3365567
4-[(3-chlorophenyl)methylidene]-2-(3-methoxyphenyl)-1,3-oxazol-5-one
CID 3966448
4-[(Z)-[2-(3-chlorophenyl)-5-oxo-1,3-oxazol-4-ylidene]methyl]benzonitrile
CID 26496649
2-[2-methoxy-4-[(Z)-[2-(3-methoxyphenyl)-5-oxo-1,3-oxazol-4-ylidene]methyl]phenoxy]acetonitrile
CID 9313281
2-(3-chlorophenyl)-4-[(3,4-dichlorophenyl)methylidene]-1,3-oxazol-5-one
CID 2826490
(4Z)-4-[[3-[(3-chlorophenyl)methoxy]phenyl]methylidene]-2-(4-methylphenyl)-1,3-oxazol-5-one
CID 19664558
2-(4-chlorophenyl)-4-[[3-[(4-chlorophenyl)methoxy]phenyl]methylidene]-1,3-oxazol-5-one
CID 5219997
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
(4E)-4-[[3-[(4-chlorophenyl)methoxy]phenyl]methylidene]-2-(3-fluorophenyl)-1,3-oxazol-5-one
CID 124642023
(4Z)-2-(3,4-dichlorophenyl)-4-[(3-prop-2-enoxyphenyl)methylidene]-1,3-oxazol-5-one
CID 19672599

Frequently Asked Questions

What is the IUPAC name of 2-[3-[(Z)-[2-(3-chlorophenyl)-5-oxo-1,3-oxazol-4-ylidene]methyl]phenoxy]acetonitrile?
The IUPAC name of 2-[3-[(Z)-[2-(3-chlorophenyl)-5-oxo-1,3-oxazol-4-ylidene]methyl]phenoxy]acetonitrile (CID 97433512) is 2-[3-[(Z)-[2-(3-chlorophenyl)-5-oxo-1,3-oxazol-4-ylidene]methyl]phenoxy]acetonitrile.
What is the SMILES notation for 2-[3-[(Z)-[2-(3-chlorophenyl)-5-oxo-1,3-oxazol-4-ylidene]methyl]phenoxy]acetonitrile?
The canonical SMILES for 2-[3-[(Z)-[2-(3-chlorophenyl)-5-oxo-1,3-oxazol-4-ylidene]methyl]phenoxy]acetonitrile is N#CCOc1cccc(/C=C2\N=C(c3cccc(Cl)c3)OC2=O)c1.
What is the InChIKey of 2-[3-[(Z)-[2-(3-chlorophenyl)-5-oxo-1,3-oxazol-4-ylidene]methyl]phenoxy]acetonitrile?
The InChIKey is WJLANFSKFGUAEM-YBEGLDIGSA-N. The full InChI is InChI=1S/C18H11ClN2O3/c19-14-5-2-4-13(11-14)17-21-16(18(22)24-17)10-12-3-1-6-15(9-12)23-8-7-20/h1-6,9-11H,8H2/b16-10-.
What are the key properties of 2-[3-[(Z)-[2-(3-chlorophenyl)-5-oxo-1,3-oxazol-4-ylidene]methyl]phenoxy]acetonitrile?
2-[3-[(Z)-[2-(3-chlorophenyl)-5-oxo-1,3-oxazol-4-ylidene]methyl]phenoxy]acetonitrile has a molecular weight of 338.75 g/mol, XLogP of 3.59, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-[(Z)-[2-(3-chlorophenyl)-5-oxo-1,3-oxazol-4-ylidene]methyl]phenoxy]acetonitrile is sourced from PubChem (CID 97433512), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).