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

C18H14N2O4 — CID 5033416

IUPAC2-(3,4-dimethylphenyl)-4-[(3-nitrophenyl)methylidene]-1,3-oxazol-5-one
SMILESCc1ccc(C2=NC(=Cc3cccc([N+](=O)[O-])c3)C(=O)O2)cc1C
InChIInChI=1S/C18H14N2O4/c1-11-6-7-14(8-12(11)2)17-19-16(18(21)24-17)10-13-4-3-5-15(9-13)20(22)23/h3-10H,1-2H3
InChIKeyIVWCLIFLVKWDLT-UHFFFAOYSA-N
MW322.32 g/mol
LogP3.56
Rot. Bonds3

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

2-(3,4-dimethylphenyl)-4-[(3-nitrophenyl)methylidene]-1,3-oxazol-5-one (PubChem CID 5033416) has the molecular formula C18H14N2O4 and a molecular weight of 322.32 g/mol. Its IUPAC name is 2-(3,4-dimethylphenyl)-4-[(3-nitrophenyl)methylidene]-1,3-oxazol-5-one.

Molecular Properties

Compound Name2-(3,4-dimethylphenyl)-4-[(3-nitrophenyl)methylidene]-1,3-oxazol-5-one
PubChem CID5033416
Molecular FormulaC18H14N2O4
Molecular Weight322.32 g/mol
Exact Mass322.10
IUPAC Name2-(3,4-dimethylphenyl)-4-[(3-nitrophenyl)methylidene]-1,3-oxazol-5-one
SMILESCc1ccc(C2=NC(=Cc3cccc([N+](=O)[O-])c3)C(=O)O2)cc1C
InChIInChI=1S/C18H14N2O4/c1-11-6-7-14(8-12(11)2)17-19-16(18(21)24-17)10-13-4-3-5-15(9-13)20(22)23/h3-10H,1-2H3
InChIKeyIVWCLIFLVKWDLT-UHFFFAOYSA-N
XLogP3.56
TPSA81.80 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500322.32
LogP ≤ 53.56
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)-2-(3-methyl-4-nitrophenyl)-4-[(3-nitrophenyl)methylidene]-1,3-oxazol-5-one
CID 19667216
4-[(3-methylphenyl)methylidene]-2-(3-nitrophenyl)-1,3-oxazol-5-one
CID 4653835
(4Z)-4-[(3-nitrophenyl)methylidene]-2-phenyl-1,3-oxazol-5-one
CID 5396086
(4E)-2-(4-chlorophenyl)-4-[(3-nitrophenyl)methylidene]-1,3-oxazol-5-one
CID 695890
(4Z)-2-(3,4-dimethylphenyl)-4-[(3-fluorophenyl)methylidene]-1,3-oxazol-5-one
CID 5399623
(4Z)-4-[(3-iodophenyl)methylidene]-2-(3-nitrophenyl)-1,3-oxazol-5-one
CID 6536594
(4Z)-2-(4-methyl-3-nitrophenyl)-4-[(4-nitrophenyl)methylidene]-1,3-oxazol-5-one
CID 5286142
(4Z)-4-[(4-hydroxyphenyl)methylidene]-2-(3-nitrophenyl)-1,3-oxazol-5-one
CID 6150156
(4E)-4-[(3-bromophenyl)methylidene]-2-(4-nitrophenyl)-1,3-oxazol-5-one
CID 6074640
4-[[4-(dimethylamino)phenyl]methylidene]-2-(3-nitrophenyl)-1,3-oxazol-5-one
CID 2826495
(4E)-4-[(3-methoxyphenyl)methylidene]-2-(4-nitrophenyl)-1,3-oxazol-5-one
CID 6157508
(4E)-2-(3,4-dimethylphenyl)-4-(pyridin-3-ylmethylidene)-1,3-oxazol-5-one
CID 108935903

Frequently Asked Questions

What is the IUPAC name of 2-(3,4-dimethylphenyl)-4-[(3-nitrophenyl)methylidene]-1,3-oxazol-5-one?
The IUPAC name of 2-(3,4-dimethylphenyl)-4-[(3-nitrophenyl)methylidene]-1,3-oxazol-5-one (CID 5033416) is 2-(3,4-dimethylphenyl)-4-[(3-nitrophenyl)methylidene]-1,3-oxazol-5-one.
What is the SMILES notation for 2-(3,4-dimethylphenyl)-4-[(3-nitrophenyl)methylidene]-1,3-oxazol-5-one?
The canonical SMILES for 2-(3,4-dimethylphenyl)-4-[(3-nitrophenyl)methylidene]-1,3-oxazol-5-one is Cc1ccc(C2=NC(=Cc3cccc([N+](=O)[O-])c3)C(=O)O2)cc1C.
What is the InChIKey of 2-(3,4-dimethylphenyl)-4-[(3-nitrophenyl)methylidene]-1,3-oxazol-5-one?
The InChIKey is IVWCLIFLVKWDLT-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H14N2O4/c1-11-6-7-14(8-12(11)2)17-19-16(18(21)24-17)10-13-4-3-5-15(9-13)20(22)23/h3-10H,1-2H3.
What are the key properties of 2-(3,4-dimethylphenyl)-4-[(3-nitrophenyl)methylidene]-1,3-oxazol-5-one?
2-(3,4-dimethylphenyl)-4-[(3-nitrophenyl)methylidene]-1,3-oxazol-5-one has a molecular weight of 322.32 g/mol, XLogP of 3.56, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(3,4-dimethylphenyl)-4-[(3-nitrophenyl)methylidene]-1,3-oxazol-5-one is sourced from PubChem (CID 5033416), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).