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

C17H11ClN2O4 — CID 9312879

IUPAC(4Z)-4-[(2-chloro-5-nitrophenyl)methylidene]-2-(3-methylphenyl)-1,3-oxazol-5-one
SMILESCc1cccc(C2=N/C(=C\c3cc([N+](=O)[O-])ccc3Cl)C(=O)O2)c1
InChIInChI=1S/C17H11ClN2O4/c1-10-3-2-4-11(7-10)16-19-15(17(21)24-16)9-12-8-13(20(22)23)5-6-14(12)18/h2-9H,1H3/b15-9-
InChIKeyLTXFBZSKWYWFAX-DHDCSXOGSA-N
MW342.74 g/mol
LogP3.90
Rot. Bonds3

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

(4Z)-4-[(2-chloro-5-nitrophenyl)methylidene]-2-(3-methylphenyl)-1,3-oxazol-5-one (PubChem CID 9312879) has the molecular formula C17H11ClN2O4 and a molecular weight of 342.74 g/mol. Its IUPAC name is (4Z)-4-[(2-chloro-5-nitrophenyl)methylidene]-2-(3-methylphenyl)-1,3-oxazol-5-one.

Molecular Properties

Compound Name(4Z)-4-[(2-chloro-5-nitrophenyl)methylidene]-2-(3-methylphenyl)-1,3-oxazol-5-one
PubChem CID9312879
Molecular FormulaC17H11ClN2O4
Molecular Weight342.74 g/mol
Exact Mass342.04
IUPAC Name(4Z)-4-[(2-chloro-5-nitrophenyl)methylidene]-2-(3-methylphenyl)-1,3-oxazol-5-one
SMILESCc1cccc(C2=N/C(=C\c3cc([N+](=O)[O-])ccc3Cl)C(=O)O2)c1
InChIInChI=1S/C17H11ClN2O4/c1-10-3-2-4-11(7-10)16-19-15(17(21)24-16)9-12-8-13(20(22)23)5-6-14(12)18/h2-9H,1H3/b15-9-
InChIKeyLTXFBZSKWYWFAX-DHDCSXOGSA-N
XLogP3.90
TPSA81.80 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500342.74
LogP ≤ 53.90
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

4-[(3-methylphenyl)methylidene]-2-(3-nitrophenyl)-1,3-oxazol-5-one
CID 4653835
(4Z)-2-(2-chloro-5-nitrophenyl)-4-[(2,5-dimethylphenyl)methylidene]-1,3-oxazol-5-one
CID 19672098
(4Z)-4-[(2,3-dichlorophenyl)methylidene]-2-(3-methylphenyl)-1,3-oxazol-5-one
CID 6050333
4-nitro-2-[(Z)-(5-oxo-2-phenyl-1,3-oxazol-4-ylidene)methyl]phenolate
CID 7345375
(4Z)-4-[(3-chlorophenyl)methylidene]-2-(3-methylphenyl)-1,3-oxazol-5-one
CID 2689805
(4Z)-2-(2-chloro-5-nitrophenyl)-4-[[2-[(3-methylphenyl)methoxy]phenyl]methylidene]-1,3-oxazol-5-one
CID 19672180
[2,4-dibromo-6-[(Z)-[2-(3-methylphenyl)-5-oxo-1,3-oxazol-4-ylidene]methyl]phenyl] 4-nitrobenzoate
CID 126196099
(4Z)-2-(2-chloro-4-nitrophenyl)-4-[(4-methylphenyl)methylidene]-1,3-oxazol-5-one
CID 6519485
2-(2-chloro-5-nitrophenyl)-4-[(2,4-dichlorophenyl)methylidene]-1,3-oxazol-5-one
CID 3102606
(4Z)-2-(2-chloro-5-nitrophenyl)-4-(naphthalen-1-ylmethylidene)-1,3-oxazol-5-one
CID 1103751
(4Z)-2-(3-methylphenyl)-4-[(4-methylphenyl)methylidene]-1,3-oxazol-5-one
CID 683749
(4Z)-2-(2-chloro-4-nitrophenyl)-4-[[2-[(3-methylphenyl)methoxy]phenyl]methylidene]-1,3-oxazol-5-one
CID 19674120

Frequently Asked Questions

What is the IUPAC name of (4Z)-4-[(2-chloro-5-nitrophenyl)methylidene]-2-(3-methylphenyl)-1,3-oxazol-5-one?
The IUPAC name of (4Z)-4-[(2-chloro-5-nitrophenyl)methylidene]-2-(3-methylphenyl)-1,3-oxazol-5-one (CID 9312879) is (4Z)-4-[(2-chloro-5-nitrophenyl)methylidene]-2-(3-methylphenyl)-1,3-oxazol-5-one.
What is the SMILES notation for (4Z)-4-[(2-chloro-5-nitrophenyl)methylidene]-2-(3-methylphenyl)-1,3-oxazol-5-one?
The canonical SMILES for (4Z)-4-[(2-chloro-5-nitrophenyl)methylidene]-2-(3-methylphenyl)-1,3-oxazol-5-one is Cc1cccc(C2=N/C(=C\c3cc([N+](=O)[O-])ccc3Cl)C(=O)O2)c1.
What is the InChIKey of (4Z)-4-[(2-chloro-5-nitrophenyl)methylidene]-2-(3-methylphenyl)-1,3-oxazol-5-one?
The InChIKey is LTXFBZSKWYWFAX-DHDCSXOGSA-N. The full InChI is InChI=1S/C17H11ClN2O4/c1-10-3-2-4-11(7-10)16-19-15(17(21)24-16)9-12-8-13(20(22)23)5-6-14(12)18/h2-9H,1H3/b15-9-.
What are the key properties of (4Z)-4-[(2-chloro-5-nitrophenyl)methylidene]-2-(3-methylphenyl)-1,3-oxazol-5-one?
(4Z)-4-[(2-chloro-5-nitrophenyl)methylidene]-2-(3-methylphenyl)-1,3-oxazol-5-one has a molecular weight of 342.74 g/mol, XLogP of 3.90, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (4Z)-4-[(2-chloro-5-nitrophenyl)methylidene]-2-(3-methylphenyl)-1,3-oxazol-5-one is sourced from PubChem (CID 9312879), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).