(4E)-2-(4-chlorophenyl)-4-[(3-nitrophenyl)methylidene]-1,3-oxazol-5-one

C16H9ClN2O4 — CID 695890

IUPAC(4E)-2-(4-chlorophenyl)-4-[(3-nitrophenyl)methylidene]-1,3-oxazol-5-one
SMILESO=C1OC(c2ccc(Cl)cc2)=N/C1=C/c1cccc([N+](=O)[O-])c1
InChIInChI=1S/C16H9ClN2O4/c17-12-6-4-11(5-7-12)15-18-14(16(20)23-15)9-10-2-1-3-13(8-10)19(21)22/h1-9H/b14-9+
InChIKeyVTRDZEXWTGNKHR-NTEUORMPSA-N
MW328.71 g/mol
LogP3.59
Rot. Bonds3

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

(4E)-2-(4-chlorophenyl)-4-[(3-nitrophenyl)methylidene]-1,3-oxazol-5-one (PubChem CID 695890) has the molecular formula C16H9ClN2O4 and a molecular weight of 328.71 g/mol. Its IUPAC name is (4E)-2-(4-chlorophenyl)-4-[(3-nitrophenyl)methylidene]-1,3-oxazol-5-one.

Molecular Properties

Compound Name(4E)-2-(4-chlorophenyl)-4-[(3-nitrophenyl)methylidene]-1,3-oxazol-5-one
PubChem CID695890
Molecular FormulaC16H9ClN2O4
Molecular Weight328.71 g/mol
Exact Mass328.03
IUPAC Name(4E)-2-(4-chlorophenyl)-4-[(3-nitrophenyl)methylidene]-1,3-oxazol-5-one
SMILESO=C1OC(c2ccc(Cl)cc2)=N/C1=C/c1cccc([N+](=O)[O-])c1
InChIInChI=1S/C16H9ClN2O4/c17-12-6-4-11(5-7-12)15-18-14(16(20)23-15)9-10-2-1-3-13(8-10)19(21)22/h1-9H/b14-9+
InChIKeyVTRDZEXWTGNKHR-NTEUORMPSA-N
XLogP3.59
TPSA81.80 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500328.71
LogP ≤ 53.59
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

(4Z)-4-[(3-nitrophenyl)methylidene]-2-phenyl-1,3-oxazol-5-one
CID 5396086
2-(3,4-dimethylphenyl)-4-[(3-nitrophenyl)methylidene]-1,3-oxazol-5-one
CID 5033416
(4Z)-2-(3-methyl-4-nitrophenyl)-4-[(3-nitrophenyl)methylidene]-1,3-oxazol-5-one
CID 19667216
2-(2,3-dichlorophenyl)-4-[(3-nitrophenyl)methylidene]-1,3-oxazol-5-one
CID 5000015
(4E)-4-[(3-bromophenyl)methylidene]-2-(4-nitrophenyl)-1,3-oxazol-5-one
CID 6074640
(4Z)-4-[(3-iodophenyl)methylidene]-2-(3-nitrophenyl)-1,3-oxazol-5-one
CID 6536594
4-[(3-methylphenyl)methylidene]-2-(3-nitrophenyl)-1,3-oxazol-5-one
CID 4653835
(4E)-4-[(3-methoxyphenyl)methylidene]-2-(4-nitrophenyl)-1,3-oxazol-5-one
CID 6157508
4-[(3-chlorophenyl)methylidene]-2-[2-(3-nitrophenyl)ethenyl]-1,3-oxazol-5-one
CID 3689104
(4E)-4-[(3-chlorophenyl)methylidene]-2-(4-methylphenyl)-1,3-oxazol-5-one
CID 20831486
4-[(2-chloro-6-fluorophenyl)methylidene]-2-(4-nitrophenyl)-1,3-oxazol-5-one
CID 5214242
2-naphthalen-1-yl-4-[(3-nitrophenyl)methylidene]-1,3-oxazol-5-one
CID 3361943

Frequently Asked Questions

What is the IUPAC name of (4E)-2-(4-chlorophenyl)-4-[(3-nitrophenyl)methylidene]-1,3-oxazol-5-one?
The IUPAC name of (4E)-2-(4-chlorophenyl)-4-[(3-nitrophenyl)methylidene]-1,3-oxazol-5-one (CID 695890) is (4E)-2-(4-chlorophenyl)-4-[(3-nitrophenyl)methylidene]-1,3-oxazol-5-one.
What is the SMILES notation for (4E)-2-(4-chlorophenyl)-4-[(3-nitrophenyl)methylidene]-1,3-oxazol-5-one?
The canonical SMILES for (4E)-2-(4-chlorophenyl)-4-[(3-nitrophenyl)methylidene]-1,3-oxazol-5-one is O=C1OC(c2ccc(Cl)cc2)=N/C1=C/c1cccc([N+](=O)[O-])c1.
What is the InChIKey of (4E)-2-(4-chlorophenyl)-4-[(3-nitrophenyl)methylidene]-1,3-oxazol-5-one?
The InChIKey is VTRDZEXWTGNKHR-NTEUORMPSA-N. The full InChI is InChI=1S/C16H9ClN2O4/c17-12-6-4-11(5-7-12)15-18-14(16(20)23-15)9-10-2-1-3-13(8-10)19(21)22/h1-9H/b14-9+.
What are the key properties of (4E)-2-(4-chlorophenyl)-4-[(3-nitrophenyl)methylidene]-1,3-oxazol-5-one?
(4E)-2-(4-chlorophenyl)-4-[(3-nitrophenyl)methylidene]-1,3-oxazol-5-one has a molecular weight of 328.71 g/mol, XLogP of 3.59, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (4E)-2-(4-chlorophenyl)-4-[(3-nitrophenyl)methylidene]-1,3-oxazol-5-one is sourced from PubChem (CID 695890), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).