(4Z)-2-(2,4-dichlorophenyl)-4-[(2,4-dinitrophenyl)methylidene]-1,3-oxazol-5-one

C16H7Cl2N3O6 — CID 19669990

IUPAC(4Z)-2-(2,4-dichlorophenyl)-4-[(2,4-dinitrophenyl)methylidene]-1,3-oxazol-5-one
SMILESO=C1OC(c2ccc(Cl)cc2Cl)=N/C1=C\c1ccc([N+](=O)[O-])cc1[N+](=O)[O-]
InChIInChI=1S/C16H7Cl2N3O6/c17-9-2-4-11(12(18)6-9)15-19-13(16(22)27-15)5-8-1-3-10(20(23)24)7-14(8)21(25)26/h1-7H/b13-5-
InChIKeyAEACMGZUXAURHP-ACAGNQJTSA-N
MW408.15 g/mol
LogP4.15
Rot. Bonds4

About (4Z)-2-(2,4-dichlorophenyl)-4-[(2,4-dinitrophenyl)methylidene]-1,3-oxazol-5-one

(4Z)-2-(2,4-dichlorophenyl)-4-[(2,4-dinitrophenyl)methylidene]-1,3-oxazol-5-one (PubChem CID 19669990) has the molecular formula C16H7Cl2N3O6 and a molecular weight of 408.15 g/mol. Its IUPAC name is (4Z)-2-(2,4-dichlorophenyl)-4-[(2,4-dinitrophenyl)methylidene]-1,3-oxazol-5-one.

Molecular Properties

Compound Name(4Z)-2-(2,4-dichlorophenyl)-4-[(2,4-dinitrophenyl)methylidene]-1,3-oxazol-5-one
PubChem CID19669990
Molecular FormulaC16H7Cl2N3O6
Molecular Weight408.15 g/mol
Exact Mass406.97
IUPAC Name(4Z)-2-(2,4-dichlorophenyl)-4-[(2,4-dinitrophenyl)methylidene]-1,3-oxazol-5-one
SMILESO=C1OC(c2ccc(Cl)cc2Cl)=N/C1=C\c1ccc([N+](=O)[O-])cc1[N+](=O)[O-]
InChIInChI=1S/C16H7Cl2N3O6/c17-9-2-4-11(12(18)6-9)15-19-13(16(22)27-15)5-8-1-3-10(20(23)24)7-14(8)21(25)26/h1-7H/b13-5-
InChIKeyAEACMGZUXAURHP-ACAGNQJTSA-N
XLogP4.15
TPSA124.94 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500408.15
LogP ≤ 54.15
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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

2-(2-chloro-5-nitrophenyl)-4-[(2,4-dichlorophenyl)methylidene]-1,3-oxazol-5-one
CID 3102606
(4Z)-2-(2,4-dichlorophenyl)-4-[[3-(2,4-dinitrophenoxy)phenyl]methylidene]-1,3-oxazol-5-one
CID 19670005
4-benzylidene-2-(2-chloro-4-nitrophenyl)-1,3-oxazol-5-one
CID 4237351
(4E)-4-[(6-chloro-1,3-benzodioxol-5-yl)methylidene]-2-(2-chloro-4-nitrophenyl)-1,3-oxazol-5-one
CID 6963439
(4Z)-2-(2-chloro-4-nitrophenyl)-4-[[4-(2,4-dinitrophenoxy)phenyl]methylidene]-1,3-oxazol-5-one
CID 19674035
(4Z)-2-(2-chloro-4-nitrophenyl)-4-(furan-2-ylmethylidene)-1,3-oxazol-5-one
CID 6520150
(4Z)-2-(2-chloro-4-nitrophenyl)-4-[(4-methylphenyl)methylidene]-1,3-oxazol-5-one
CID 6519485
2-(4-chloro-3-nitrophenyl)-4-[(2,4-dichlorophenyl)methylidene]-1,3-oxazol-5-one
CID 4042556
(4Z)-2-(2,4-dichlorophenyl)-4-[[5-(2-nitrophenyl)furan-2-yl]methylidene]-1,3-oxazol-5-one
CID 19670053
(4Z)-2-(2-chloro-4-nitrophenyl)-4-[[5-(4-chlorophenyl)furan-2-yl]methylidene]-1,3-oxazol-5-one
CID 19674024
(4Z)-2-(2-chloro-5-nitrophenyl)-4-(naphthalen-1-ylmethylidene)-1,3-oxazol-5-one
CID 1103751
4-[(2-butoxyphenyl)methylidene]-2-(2-chloro-4-nitrophenyl)-1,3-oxazol-5-one
CID 2875249

Frequently Asked Questions

What is the IUPAC name of (4Z)-2-(2,4-dichlorophenyl)-4-[(2,4-dinitrophenyl)methylidene]-1,3-oxazol-5-one?
The IUPAC name of (4Z)-2-(2,4-dichlorophenyl)-4-[(2,4-dinitrophenyl)methylidene]-1,3-oxazol-5-one (CID 19669990) is (4Z)-2-(2,4-dichlorophenyl)-4-[(2,4-dinitrophenyl)methylidene]-1,3-oxazol-5-one.
What is the SMILES notation for (4Z)-2-(2,4-dichlorophenyl)-4-[(2,4-dinitrophenyl)methylidene]-1,3-oxazol-5-one?
The canonical SMILES for (4Z)-2-(2,4-dichlorophenyl)-4-[(2,4-dinitrophenyl)methylidene]-1,3-oxazol-5-one is O=C1OC(c2ccc(Cl)cc2Cl)=N/C1=C\c1ccc([N+](=O)[O-])cc1[N+](=O)[O-].
What is the InChIKey of (4Z)-2-(2,4-dichlorophenyl)-4-[(2,4-dinitrophenyl)methylidene]-1,3-oxazol-5-one?
The InChIKey is AEACMGZUXAURHP-ACAGNQJTSA-N. The full InChI is InChI=1S/C16H7Cl2N3O6/c17-9-2-4-11(12(18)6-9)15-19-13(16(22)27-15)5-8-1-3-10(20(23)24)7-14(8)21(25)26/h1-7H/b13-5-.
What are the key properties of (4Z)-2-(2,4-dichlorophenyl)-4-[(2,4-dinitrophenyl)methylidene]-1,3-oxazol-5-one?
(4Z)-2-(2,4-dichlorophenyl)-4-[(2,4-dinitrophenyl)methylidene]-1,3-oxazol-5-one has a molecular weight of 408.15 g/mol, XLogP of 4.15, 4 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (4Z)-2-(2,4-dichlorophenyl)-4-[(2,4-dinitrophenyl)methylidene]-1,3-oxazol-5-one is sourced from PubChem (CID 19669990), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).