4-[(2-chloro-6-fluorophenyl)methylidene]-2-(4-nitrophenyl)-1,3-oxazol-5-one

C16H8ClFN2O4 — CID 5214242

IUPAC4-[(2-chloro-6-fluorophenyl)methylidene]-2-(4-nitrophenyl)-1,3-oxazol-5-one
SMILESO=C1OC(c2ccc([N+](=O)[O-])cc2)=NC1=Cc1c(F)cccc1Cl
InChIInChI=1S/C16H8ClFN2O4/c17-12-2-1-3-13(18)11(12)8-14-16(21)24-15(19-14)9-4-6-10(7-5-9)20(22)23/h1-8H
InChIKeyAQQORMUJYKTRMZ-UHFFFAOYSA-N
MW346.70 g/mol
LogP3.73
Rot. Bonds3

About 4-[(2-chloro-6-fluorophenyl)methylidene]-2-(4-nitrophenyl)-1,3-oxazol-5-one

4-[(2-chloro-6-fluorophenyl)methylidene]-2-(4-nitrophenyl)-1,3-oxazol-5-one (PubChem CID 5214242) has the molecular formula C16H8ClFN2O4 and a molecular weight of 346.70 g/mol. Its IUPAC name is 4-[(2-chloro-6-fluorophenyl)methylidene]-2-(4-nitrophenyl)-1,3-oxazol-5-one.

Molecular Properties

Compound Name4-[(2-chloro-6-fluorophenyl)methylidene]-2-(4-nitrophenyl)-1,3-oxazol-5-one
PubChem CID5214242
Molecular FormulaC16H8ClFN2O4
Molecular Weight346.70 g/mol
Exact Mass346.02
IUPAC Name4-[(2-chloro-6-fluorophenyl)methylidene]-2-(4-nitrophenyl)-1,3-oxazol-5-one
SMILESO=C1OC(c2ccc([N+](=O)[O-])cc2)=NC1=Cc1c(F)cccc1Cl
InChIInChI=1S/C16H8ClFN2O4/c17-12-2-1-3-13(18)11(12)8-14-16(21)24-15(19-14)9-4-6-10(7-5-9)20(22)23/h1-8H
InChIKeyAQQORMUJYKTRMZ-UHFFFAOYSA-N
XLogP3.73
TPSA81.80 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500346.70
LogP ≤ 53.73
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

(4E)-2-(4-chlorophenyl)-4-[(3-nitrophenyl)methylidene]-1,3-oxazol-5-one
CID 695890
4-[(2-chloro-6-fluorophenyl)methylidene]-2-[2-(3-nitrophenyl)ethenyl]-1,3-oxazol-5-one
CID 3940498
(4E)-4-[(2-chloro-6-fluorophenyl)methylidene]-2-(2,4-dichlorophenyl)-1,3-oxazol-5-one
CID 6997797
4-[(2-chloro-6-fluorophenyl)methylidene]-2-(2,5-dichlorophenyl)-1,3-oxazol-5-one
CID 3915691
(4E)-4-[(4-methylphenyl)methylidene]-2-(4-nitrophenyl)-1,3-oxazol-5-one
CID 740211
(4Z)-4-[(2-hydroxyphenyl)methylidene]-2-(4-nitrophenyl)-1,3-oxazol-5-one
CID 6509949
4-[(4-iodophenyl)methylidene]-2-(4-nitrophenyl)-1,3-oxazol-5-one
CID 591356
(4Z)-4-[[3,5-dibromo-4-[(2-fluorophenyl)methoxy]phenyl]methylidene]-2-(4-nitrophenyl)-1,3-oxazol-5-one
CID 19664933
(4E)-4-[(3-bromophenyl)methylidene]-2-(4-nitrophenyl)-1,3-oxazol-5-one
CID 6074640
(4E)-4-[(5-methylfuran-2-yl)methylidene]-2-(4-nitrophenyl)-1,3-oxazol-5-one
CID 805741
4-[(5-methylfuran-2-yl)methylidene]-2-(4-nitrophenyl)-1,3-oxazol-5-one
CID 3109540
4-[(Z)-[2-(4-nitrophenyl)-5-oxo-1,3-oxazol-4-ylidene]methyl]benzonitrile
CID 19665085

Frequently Asked Questions

What is the IUPAC name of 4-[(2-chloro-6-fluorophenyl)methylidene]-2-(4-nitrophenyl)-1,3-oxazol-5-one?
The IUPAC name of 4-[(2-chloro-6-fluorophenyl)methylidene]-2-(4-nitrophenyl)-1,3-oxazol-5-one (CID 5214242) is 4-[(2-chloro-6-fluorophenyl)methylidene]-2-(4-nitrophenyl)-1,3-oxazol-5-one.
What is the SMILES notation for 4-[(2-chloro-6-fluorophenyl)methylidene]-2-(4-nitrophenyl)-1,3-oxazol-5-one?
The canonical SMILES for 4-[(2-chloro-6-fluorophenyl)methylidene]-2-(4-nitrophenyl)-1,3-oxazol-5-one is O=C1OC(c2ccc([N+](=O)[O-])cc2)=NC1=Cc1c(F)cccc1Cl.
What is the InChIKey of 4-[(2-chloro-6-fluorophenyl)methylidene]-2-(4-nitrophenyl)-1,3-oxazol-5-one?
The InChIKey is AQQORMUJYKTRMZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H8ClFN2O4/c17-12-2-1-3-13(18)11(12)8-14-16(21)24-15(19-14)9-4-6-10(7-5-9)20(22)23/h1-8H.
What are the key properties of 4-[(2-chloro-6-fluorophenyl)methylidene]-2-(4-nitrophenyl)-1,3-oxazol-5-one?
4-[(2-chloro-6-fluorophenyl)methylidene]-2-(4-nitrophenyl)-1,3-oxazol-5-one has a molecular weight of 346.70 g/mol, XLogP of 3.73, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(2-chloro-6-fluorophenyl)methylidene]-2-(4-nitrophenyl)-1,3-oxazol-5-one is sourced from PubChem (CID 5214242), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).