4-[(E)-[2-(3-fluorophenyl)-5-oxo-1,3-oxazol-4-ylidene]methyl]-1,5-dimethylpyrrole-2-carbonitrile

C17H12FN3O2 — CID 9313085

IUPAC4-[(E)-[2-(3-fluorophenyl)-5-oxo-1,3-oxazol-4-ylidene]methyl]-1,5-dimethylpyrrole-2-carbonitrile
SMILESCc1c(/C=C2/N=C(c3cccc(F)c3)OC2=O)cc(C#N)n1C
InChIInChI=1S/C17H12FN3O2/c1-10-12(7-14(9-19)21(10)2)8-15-17(22)23-16(20-15)11-4-3-5-13(18)6-11/h3-8H,1-2H3/b15-8+
InChIKeyCYLBKLJKGLTIQT-OVCLIPMQSA-N
MW309.30 g/mol
LogP2.69
Rot. Bonds2

About 4-[(E)-[2-(3-fluorophenyl)-5-oxo-1,3-oxazol-4-ylidene]methyl]-1,5-dimethylpyrrole-2-carbonitrile

4-[(E)-[2-(3-fluorophenyl)-5-oxo-1,3-oxazol-4-ylidene]methyl]-1,5-dimethylpyrrole-2-carbonitrile (PubChem CID 9313085) has the molecular formula C17H12FN3O2 and a molecular weight of 309.30 g/mol. Its IUPAC name is 4-[(E)-[2-(3-fluorophenyl)-5-oxo-1,3-oxazol-4-ylidene]methyl]-1,5-dimethylpyrrole-2-carbonitrile.

Molecular Properties

Compound Name4-[(E)-[2-(3-fluorophenyl)-5-oxo-1,3-oxazol-4-ylidene]methyl]-1,5-dimethylpyrrole-2-carbonitrile
PubChem CID9313085
Molecular FormulaC17H12FN3O2
Molecular Weight309.30 g/mol
Exact Mass309.09
IUPAC Name4-[(E)-[2-(3-fluorophenyl)-5-oxo-1,3-oxazol-4-ylidene]methyl]-1,5-dimethylpyrrole-2-carbonitrile
SMILESCc1c(/C=C2/N=C(c3cccc(F)c3)OC2=O)cc(C#N)n1C
InChIInChI=1S/C17H12FN3O2/c1-10-12(7-14(9-19)21(10)2)8-15-17(22)23-16(20-15)11-4-3-5-13(18)6-11/h3-8H,1-2H3/b15-8+
InChIKeyCYLBKLJKGLTIQT-OVCLIPMQSA-N
XLogP2.69
TPSA67.38 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500309.30
LogP ≤ 52.69
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

4-[(2,5-dimethylphenyl)methylidene]-2-(3-fluorophenyl)-1,3-oxazol-5-one
CID 2875285
(4E)-2-(3-fluorophenyl)-4-[(4-methylnaphthalen-1-yl)methylidene]-1,3-oxazol-5-one
CID 19578690
4-[(3,5-dimethoxyphenyl)methylidene]-2-(3-fluorophenyl)-1,3-oxazol-5-one
CID 2875250
(4E)-4-[(3-fluorophenyl)methylidene]-2-(3-methylphenyl)-1,3-oxazol-5-one
CID 2203830
(4Z)-4-[(2,5-dimethoxyphenyl)methylidene]-2-(3-fluorophenyl)-1,3-oxazol-5-one
CID 920256
(4E)-2-(3-fluorophenyl)-4-[(3,4,5-trimethoxyphenyl)methylidene]-1,3-oxazol-5-one
CID 1274161
4-[(4-bromophenyl)methylidene]-2-(3-fluorophenyl)-1,3-oxazol-5-one
CID 740147
(4Z)-4-[(3,4-difluorophenyl)methylidene]-2-(3-fluorophenyl)-1,3-oxazol-5-one
CID 17487527
4-[(3-bromophenyl)methylidene]-2-(3-fluorophenyl)-1,3-oxazol-5-one
CID 2844347
(4Z)-2-(3-fluorophenyl)-4-[(3-methoxy-2-prop-2-enoxyphenyl)methylidene]-1,3-oxazol-5-one
CID 19666154
(4Z)-2-(3,4-dimethylphenyl)-4-[(3-fluorophenyl)methylidene]-1,3-oxazol-5-one
CID 5399623
4-[(3,4-dimethoxyphenyl)methylidene]-2-(3-fluorophenyl)-1,3-oxazol-5-one
CID 3106048

Frequently Asked Questions

What is the IUPAC name of 4-[(E)-[2-(3-fluorophenyl)-5-oxo-1,3-oxazol-4-ylidene]methyl]-1,5-dimethylpyrrole-2-carbonitrile?
The IUPAC name of 4-[(E)-[2-(3-fluorophenyl)-5-oxo-1,3-oxazol-4-ylidene]methyl]-1,5-dimethylpyrrole-2-carbonitrile (CID 9313085) is 4-[(E)-[2-(3-fluorophenyl)-5-oxo-1,3-oxazol-4-ylidene]methyl]-1,5-dimethylpyrrole-2-carbonitrile.
What is the SMILES notation for 4-[(E)-[2-(3-fluorophenyl)-5-oxo-1,3-oxazol-4-ylidene]methyl]-1,5-dimethylpyrrole-2-carbonitrile?
The canonical SMILES for 4-[(E)-[2-(3-fluorophenyl)-5-oxo-1,3-oxazol-4-ylidene]methyl]-1,5-dimethylpyrrole-2-carbonitrile is Cc1c(/C=C2/N=C(c3cccc(F)c3)OC2=O)cc(C#N)n1C.
What is the InChIKey of 4-[(E)-[2-(3-fluorophenyl)-5-oxo-1,3-oxazol-4-ylidene]methyl]-1,5-dimethylpyrrole-2-carbonitrile?
The InChIKey is CYLBKLJKGLTIQT-OVCLIPMQSA-N. The full InChI is InChI=1S/C17H12FN3O2/c1-10-12(7-14(9-19)21(10)2)8-15-17(22)23-16(20-15)11-4-3-5-13(18)6-11/h3-8H,1-2H3/b15-8+.
What are the key properties of 4-[(E)-[2-(3-fluorophenyl)-5-oxo-1,3-oxazol-4-ylidene]methyl]-1,5-dimethylpyrrole-2-carbonitrile?
4-[(E)-[2-(3-fluorophenyl)-5-oxo-1,3-oxazol-4-ylidene]methyl]-1,5-dimethylpyrrole-2-carbonitrile has a molecular weight of 309.30 g/mol, XLogP of 2.69, 2 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(E)-[2-(3-fluorophenyl)-5-oxo-1,3-oxazol-4-ylidene]methyl]-1,5-dimethylpyrrole-2-carbonitrile is sourced from PubChem (CID 9313085), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).