(4E)-4-[(3-fluorophenyl)methylidene]-2-(3-methylphenyl)-1,3-oxazol-5-one

C17H12FNO2 — CID 2203830

IUPAC(4E)-4-[(3-fluorophenyl)methylidene]-2-(3-methylphenyl)-1,3-oxazol-5-one
SMILESCc1cccc(C2=N/C(=C/c3cccc(F)c3)C(=O)O2)c1
InChIInChI=1S/C17H12FNO2/c1-11-4-2-6-13(8-11)16-19-15(17(20)21-16)10-12-5-3-7-14(18)9-12/h2-10H,1H3/b15-10+
InChIKeyKKYDPJDATLWDTM-XNTDXEJSSA-N
MW281.29 g/mol
LogP3.48
Rot. Bonds2

About (4E)-4-[(3-fluorophenyl)methylidene]-2-(3-methylphenyl)-1,3-oxazol-5-one

(4E)-4-[(3-fluorophenyl)methylidene]-2-(3-methylphenyl)-1,3-oxazol-5-one (PubChem CID 2203830) has the molecular formula C17H12FNO2 and a molecular weight of 281.29 g/mol. Its IUPAC name is (4E)-4-[(3-fluorophenyl)methylidene]-2-(3-methylphenyl)-1,3-oxazol-5-one.

Molecular Properties

Compound Name(4E)-4-[(3-fluorophenyl)methylidene]-2-(3-methylphenyl)-1,3-oxazol-5-one
PubChem CID2203830
Molecular FormulaC17H12FNO2
Molecular Weight281.29 g/mol
Exact Mass281.09
IUPAC Name(4E)-4-[(3-fluorophenyl)methylidene]-2-(3-methylphenyl)-1,3-oxazol-5-one
SMILESCc1cccc(C2=N/C(=C/c3cccc(F)c3)C(=O)O2)c1
InChIInChI=1S/C17H12FNO2/c1-11-4-2-6-13(8-11)16-19-15(17(20)21-16)10-12-5-3-7-14(18)9-12/h2-10H,1H3/b15-10+
InChIKeyKKYDPJDATLWDTM-XNTDXEJSSA-N
XLogP3.48
TPSA38.66 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500281.29
LogP ≤ 53.48
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

(4Z)-2-(3,4-dimethylphenyl)-4-[(3-fluorophenyl)methylidene]-1,3-oxazol-5-one
CID 5399623
(4Z)-4-[(3-chlorophenyl)methylidene]-2-(3-methylphenyl)-1,3-oxazol-5-one
CID 2689805
(4Z)-2-(3-methylphenyl)-4-[(4-methylphenyl)methylidene]-1,3-oxazol-5-one
CID 683749
(4Z)-2-(3-iodophenyl)-4-[(3-methylphenyl)methylidene]-1,3-oxazol-5-one
CID 1270634
4-[(3-bromophenyl)methylidene]-2-(3-fluorophenyl)-1,3-oxazol-5-one
CID 2844347
(4E)-2-(3-iodophenyl)-4-[(3-methylphenyl)methylidene]-1,3-oxazol-5-one
CID 1270633
(4E)-4-[(4-ethylphenyl)methylidene]-2-(3-methylphenyl)-1,3-oxazol-5-one
CID 108936191
4-[(3-fluorophenyl)methylidene]-2-naphthalen-2-yl-1,3-oxazol-5-one
CID 794034
(4Z)-4-[(3,4-difluorophenyl)methylidene]-2-(3-fluorophenyl)-1,3-oxazol-5-one
CID 17487527
4-[(2,5-dimethylphenyl)methylidene]-2-(3-fluorophenyl)-1,3-oxazol-5-one
CID 2875285
4-[(4-tert-butylphenyl)methylidene]-2-(3-methylphenyl)-1,3-oxazol-5-one
CID 3103920
4-[(3-ethoxyphenyl)methylidene]-2-(3-fluorophenyl)-1,3-oxazol-5-one
CID 2875487

Frequently Asked Questions

What is the IUPAC name of (4E)-4-[(3-fluorophenyl)methylidene]-2-(3-methylphenyl)-1,3-oxazol-5-one?
The IUPAC name of (4E)-4-[(3-fluorophenyl)methylidene]-2-(3-methylphenyl)-1,3-oxazol-5-one (CID 2203830) is (4E)-4-[(3-fluorophenyl)methylidene]-2-(3-methylphenyl)-1,3-oxazol-5-one.
What is the SMILES notation for (4E)-4-[(3-fluorophenyl)methylidene]-2-(3-methylphenyl)-1,3-oxazol-5-one?
The canonical SMILES for (4E)-4-[(3-fluorophenyl)methylidene]-2-(3-methylphenyl)-1,3-oxazol-5-one is Cc1cccc(C2=N/C(=C/c3cccc(F)c3)C(=O)O2)c1.
What is the InChIKey of (4E)-4-[(3-fluorophenyl)methylidene]-2-(3-methylphenyl)-1,3-oxazol-5-one?
The InChIKey is KKYDPJDATLWDTM-XNTDXEJSSA-N. The full InChI is InChI=1S/C17H12FNO2/c1-11-4-2-6-13(8-11)16-19-15(17(20)21-16)10-12-5-3-7-14(18)9-12/h2-10H,1H3/b15-10+.
What are the key properties of (4E)-4-[(3-fluorophenyl)methylidene]-2-(3-methylphenyl)-1,3-oxazol-5-one?
(4E)-4-[(3-fluorophenyl)methylidene]-2-(3-methylphenyl)-1,3-oxazol-5-one has a molecular weight of 281.29 g/mol, XLogP of 3.48, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (4E)-4-[(3-fluorophenyl)methylidene]-2-(3-methylphenyl)-1,3-oxazol-5-one is sourced from PubChem (CID 2203830), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).