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

C20H16N2O3 — CID 47046665

IUPAC2-[3-[(E)-[2-(3,5-dimethylphenyl)-5-oxo-1,3-oxazol-4-ylidene]methyl]phenoxy]acetonitrile
SMILESCc1cc(C)cc(C2=N/C(=C/c3cccc(OCC#N)c3)C(=O)O2)c1
InChIInChI=1S/C20H16N2O3/c1-13-8-14(2)10-16(9-13)19-22-18(20(23)25-19)12-15-4-3-5-17(11-15)24-7-6-21/h3-5,8-12H,7H2,1-2H3/b18-12+
InChIKeyIFKJBZVYLXKCPT-LDADJPATSA-N
MW332.36 g/mol
LogP3.55
Rot. Bonds4

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

2-[3-[(E)-[2-(3,5-dimethylphenyl)-5-oxo-1,3-oxazol-4-ylidene]methyl]phenoxy]acetonitrile (PubChem CID 47046665) has the molecular formula C20H16N2O3 and a molecular weight of 332.36 g/mol. Its IUPAC name is 2-[3-[(E)-[2-(3,5-dimethylphenyl)-5-oxo-1,3-oxazol-4-ylidene]methyl]phenoxy]acetonitrile.

Molecular Properties

Compound Name2-[3-[(E)-[2-(3,5-dimethylphenyl)-5-oxo-1,3-oxazol-4-ylidene]methyl]phenoxy]acetonitrile
PubChem CID47046665
Molecular FormulaC20H16N2O3
Molecular Weight332.36 g/mol
Exact Mass332.12
IUPAC Name2-[3-[(E)-[2-(3,5-dimethylphenyl)-5-oxo-1,3-oxazol-4-ylidene]methyl]phenoxy]acetonitrile
SMILESCc1cc(C)cc(C2=N/C(=C/c3cccc(OCC#N)c3)C(=O)O2)c1
InChIInChI=1S/C20H16N2O3/c1-13-8-14(2)10-16(9-13)19-22-18(20(23)25-19)12-15-4-3-5-17(11-15)24-7-6-21/h3-5,8-12H,7H2,1-2H3/b18-12+
InChIKeyIFKJBZVYLXKCPT-LDADJPATSA-N
XLogP3.55
TPSA71.68 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500332.36
LogP ≤ 53.55
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

2-[3-[(Z)-[2-(3-chlorophenyl)-5-oxo-1,3-oxazol-4-ylidene]methyl]phenoxy]acetonitrile
CID 97433512
(4Z)-2-(4-methylphenyl)-4-[(3-propoxyphenyl)methylidene]-1,3-oxazol-5-one
CID 2203807
2-[2-methoxy-4-[(E)-[2-(3-methylphenyl)-5-oxo-1,3-oxazol-4-ylidene]methyl]phenoxy]acetonitrile
CID 124661037
2-[2-methoxy-4-[(Z)-[2-(3-methoxyphenyl)-5-oxo-1,3-oxazol-4-ylidene]methyl]phenoxy]acetonitrile
CID 9313281
(4Z)-4-[[3-[(3-methylphenyl)methoxy]phenyl]methylidene]-2-phenyl-1,3-oxazol-5-one
CID 19663657
(4E)-2-(3-methylphenyl)-4-[[3-(naphthalen-1-ylmethoxy)phenyl]methylidene]-1,3-oxazol-5-one
CID 126189052
(4Z)-4-[[3-[(3-chlorophenyl)methoxy]phenyl]methylidene]-2-(4-methylphenyl)-1,3-oxazol-5-one
CID 19664558
(4Z)-4-[[3-[(3-fluorophenyl)methoxy]phenyl]methylidene]-2-(4-methylphenyl)-1,3-oxazol-5-one
CID 19664522
(4Z)-2-(3,4-dichlorophenyl)-4-[[3-[(4-methylphenyl)methoxy]phenyl]methylidene]-1,3-oxazol-5-one
CID 19672696
(4Z)-4-[[3-[(2-bromophenyl)methoxy]phenyl]methylidene]-2-(4-methylphenyl)-1,3-oxazol-5-one
CID 19664600
(4Z)-2-(3-methoxyphenyl)-4-[(3-methoxyphenyl)methylidene]-1,3-oxazol-5-one
CID 6526771
(4Z)-2-(4-phenylphenyl)-4-[(3-propoxyphenyl)methylidene]-1,3-oxazol-5-one
CID 19665302

Frequently Asked Questions

What is the IUPAC name of 2-[3-[(E)-[2-(3,5-dimethylphenyl)-5-oxo-1,3-oxazol-4-ylidene]methyl]phenoxy]acetonitrile?
The IUPAC name of 2-[3-[(E)-[2-(3,5-dimethylphenyl)-5-oxo-1,3-oxazol-4-ylidene]methyl]phenoxy]acetonitrile (CID 47046665) is 2-[3-[(E)-[2-(3,5-dimethylphenyl)-5-oxo-1,3-oxazol-4-ylidene]methyl]phenoxy]acetonitrile.
What is the SMILES notation for 2-[3-[(E)-[2-(3,5-dimethylphenyl)-5-oxo-1,3-oxazol-4-ylidene]methyl]phenoxy]acetonitrile?
The canonical SMILES for 2-[3-[(E)-[2-(3,5-dimethylphenyl)-5-oxo-1,3-oxazol-4-ylidene]methyl]phenoxy]acetonitrile is Cc1cc(C)cc(C2=N/C(=C/c3cccc(OCC#N)c3)C(=O)O2)c1.
What is the InChIKey of 2-[3-[(E)-[2-(3,5-dimethylphenyl)-5-oxo-1,3-oxazol-4-ylidene]methyl]phenoxy]acetonitrile?
The InChIKey is IFKJBZVYLXKCPT-LDADJPATSA-N. The full InChI is InChI=1S/C20H16N2O3/c1-13-8-14(2)10-16(9-13)19-22-18(20(23)25-19)12-15-4-3-5-17(11-15)24-7-6-21/h3-5,8-12H,7H2,1-2H3/b18-12+.
What are the key properties of 2-[3-[(E)-[2-(3,5-dimethylphenyl)-5-oxo-1,3-oxazol-4-ylidene]methyl]phenoxy]acetonitrile?
2-[3-[(E)-[2-(3,5-dimethylphenyl)-5-oxo-1,3-oxazol-4-ylidene]methyl]phenoxy]acetonitrile has a molecular weight of 332.36 g/mol, XLogP of 3.55, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-[(E)-[2-(3,5-dimethylphenyl)-5-oxo-1,3-oxazol-4-ylidene]methyl]phenoxy]acetonitrile is sourced from PubChem (CID 47046665), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).