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

C20H16N2O4 — CID 124661037

IUPAC2-[2-methoxy-4-[(E)-[2-(3-methylphenyl)-5-oxo-1,3-oxazol-4-ylidene]methyl]phenoxy]acetonitrile
SMILESCOc1cc(/C=C2/N=C(c3cccc(C)c3)OC2=O)ccc1OCC#N
InChIInChI=1S/C20H16N2O4/c1-13-4-3-5-15(10-13)19-22-16(20(23)26-19)11-14-6-7-17(25-9-8-21)18(12-14)24-2/h3-7,10-12H,9H2,1-2H3/b16-11+
InChIKeyQWQDPPUGMTVKJR-LFIBNONCSA-N
MW348.36 g/mol
LogP3.25
Rot. Bonds5

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

2-[2-methoxy-4-[(E)-[2-(3-methylphenyl)-5-oxo-1,3-oxazol-4-ylidene]methyl]phenoxy]acetonitrile (PubChem CID 124661037) has the molecular formula C20H16N2O4 and a molecular weight of 348.36 g/mol. Its IUPAC name is 2-[2-methoxy-4-[(E)-[2-(3-methylphenyl)-5-oxo-1,3-oxazol-4-ylidene]methyl]phenoxy]acetonitrile.

Molecular Properties

Compound Name2-[2-methoxy-4-[(E)-[2-(3-methylphenyl)-5-oxo-1,3-oxazol-4-ylidene]methyl]phenoxy]acetonitrile
PubChem CID124661037
Molecular FormulaC20H16N2O4
Molecular Weight348.36 g/mol
Exact Mass348.11
IUPAC Name2-[2-methoxy-4-[(E)-[2-(3-methylphenyl)-5-oxo-1,3-oxazol-4-ylidene]methyl]phenoxy]acetonitrile
SMILESCOc1cc(/C=C2/N=C(c3cccc(C)c3)OC2=O)ccc1OCC#N
InChIInChI=1S/C20H16N2O4/c1-13-4-3-5-15(10-13)19-22-16(20(23)26-19)11-14-6-7-17(25-9-8-21)18(12-14)24-2/h3-7,10-12H,9H2,1-2H3/b16-11+
InChIKeyQWQDPPUGMTVKJR-LFIBNONCSA-N
XLogP3.25
TPSA80.91 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500348.36
LogP ≤ 53.25
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

2-[2-methoxy-4-[(Z)-[2-(3-methoxyphenyl)-5-oxo-1,3-oxazol-4-ylidene]methyl]phenoxy]acetonitrile
CID 9313281
(4Z)-4-[[3-methoxy-4-[(3-methylphenyl)methoxy]phenyl]methylidene]-2-(3-methylphenyl)-1,3-oxazol-5-one
CID 126032888
2-[2-methoxy-4-[(Z)-[2-(3-methylphenyl)-5-oxo-1,3-oxazol-4-ylidene]methyl]phenoxy]acetamide
CID 9312894
(4Z)-4-[(4-methoxy-3-methylphenyl)methylidene]-2-(3-methylphenyl)-1,3-oxazol-5-one
CID 24586778
(4E)-4-[(3-ethyl-4-methoxyphenyl)methylidene]-2-(3-methylphenyl)-1,3-oxazol-5-one
CID 108937555
2-[4-[(Z)-[2-(2-chlorophenyl)-5-oxo-1,3-oxazol-4-ylidene]methyl]-2-methoxyphenoxy]acetonitrile
CID 9312808
(4Z)-4-[(3-bromo-4-methoxyphenyl)methylidene]-2-(3-methylphenyl)-1,3-oxazol-5-one
CID 9100648
2-(3-methylphenyl)-4-[(3,4,5-trimethoxyphenyl)methylidene]-1,3-oxazol-5-one
CID 1218979
2-[2-methoxy-4-[(Z)-[5-oxo-2-[4-(2-oxopyrrolidin-1-yl)phenyl]-1,3-oxazol-4-ylidene]methyl]phenoxy]acetonitrile
CID 9052877
(4E)-4-[(4-ethoxy-3-methoxyphenyl)methylidene]-2-(3-methoxyphenyl)-1,3-oxazol-5-one
CID 2687411
2-[3-[(E)-[2-(3,5-dimethylphenyl)-5-oxo-1,3-oxazol-4-ylidene]methyl]phenoxy]acetonitrile
CID 47046665
(4E)-2-(4-methoxyphenyl)-4-[(3-methoxy-4-prop-2-ynoxyphenyl)methylidene]-1,3-oxazol-5-one
CID 6491479

Frequently Asked Questions

What is the IUPAC name of 2-[2-methoxy-4-[(E)-[2-(3-methylphenyl)-5-oxo-1,3-oxazol-4-ylidene]methyl]phenoxy]acetonitrile?
The IUPAC name of 2-[2-methoxy-4-[(E)-[2-(3-methylphenyl)-5-oxo-1,3-oxazol-4-ylidene]methyl]phenoxy]acetonitrile (CID 124661037) is 2-[2-methoxy-4-[(E)-[2-(3-methylphenyl)-5-oxo-1,3-oxazol-4-ylidene]methyl]phenoxy]acetonitrile.
What is the SMILES notation for 2-[2-methoxy-4-[(E)-[2-(3-methylphenyl)-5-oxo-1,3-oxazol-4-ylidene]methyl]phenoxy]acetonitrile?
The canonical SMILES for 2-[2-methoxy-4-[(E)-[2-(3-methylphenyl)-5-oxo-1,3-oxazol-4-ylidene]methyl]phenoxy]acetonitrile is COc1cc(/C=C2/N=C(c3cccc(C)c3)OC2=O)ccc1OCC#N.
What is the InChIKey of 2-[2-methoxy-4-[(E)-[2-(3-methylphenyl)-5-oxo-1,3-oxazol-4-ylidene]methyl]phenoxy]acetonitrile?
The InChIKey is QWQDPPUGMTVKJR-LFIBNONCSA-N. The full InChI is InChI=1S/C20H16N2O4/c1-13-4-3-5-15(10-13)19-22-16(20(23)26-19)11-14-6-7-17(25-9-8-21)18(12-14)24-2/h3-7,10-12H,9H2,1-2H3/b16-11+.
What are the key properties of 2-[2-methoxy-4-[(E)-[2-(3-methylphenyl)-5-oxo-1,3-oxazol-4-ylidene]methyl]phenoxy]acetonitrile?
2-[2-methoxy-4-[(E)-[2-(3-methylphenyl)-5-oxo-1,3-oxazol-4-ylidene]methyl]phenoxy]acetonitrile has a molecular weight of 348.36 g/mol, XLogP of 3.25, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-methoxy-4-[(E)-[2-(3-methylphenyl)-5-oxo-1,3-oxazol-4-ylidene]methyl]phenoxy]acetonitrile is sourced from PubChem (CID 124661037), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).