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

C16H7Cl3N2O4 — CID 4042556

IUPAC2-(4-chloro-3-nitrophenyl)-4-[(2,4-dichlorophenyl)methylidene]-1,3-oxazol-5-one
SMILESO=C1OC(c2ccc(Cl)c([N+](=O)[O-])c2)=NC1=Cc1ccc(Cl)cc1Cl
InChIInChI=1S/C16H7Cl3N2O4/c17-10-3-1-8(12(19)7-10)5-13-16(22)25-15(20-13)9-2-4-11(18)14(6-9)21(23)24/h1-7H
InChIKeyZDZRDISXIBPSDO-UHFFFAOYSA-N
MW397.60 g/mol
LogP4.90
Rot. Bonds3

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

2-(4-chloro-3-nitrophenyl)-4-[(2,4-dichlorophenyl)methylidene]-1,3-oxazol-5-one (PubChem CID 4042556) has the molecular formula C16H7Cl3N2O4 and a molecular weight of 397.60 g/mol. Its IUPAC name is 2-(4-chloro-3-nitrophenyl)-4-[(2,4-dichlorophenyl)methylidene]-1,3-oxazol-5-one.

Molecular Properties

Compound Name2-(4-chloro-3-nitrophenyl)-4-[(2,4-dichlorophenyl)methylidene]-1,3-oxazol-5-one
PubChem CID4042556
Molecular FormulaC16H7Cl3N2O4
Molecular Weight397.60 g/mol
Exact Mass395.95
IUPAC Name2-(4-chloro-3-nitrophenyl)-4-[(2,4-dichlorophenyl)methylidene]-1,3-oxazol-5-one
SMILESO=C1OC(c2ccc(Cl)c([N+](=O)[O-])c2)=NC1=Cc1ccc(Cl)cc1Cl
InChIInChI=1S/C16H7Cl3N2O4/c17-10-3-1-8(12(19)7-10)5-13-16(22)25-15(20-13)9-2-4-11(18)14(6-9)21(23)24/h1-7H
InChIKeyZDZRDISXIBPSDO-UHFFFAOYSA-N
XLogP4.90
TPSA81.80 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500397.60
LogP ≤ 54.90
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'}

Analyze 2-(4-chloro-3-nitrophenyl)-4-[(2,4-dichlorophenyl)methylidene]-1,3-oxazol-5-one with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

(4Z)-2-(4-chloro-3-nitrophenyl)-4-[(3,4-difluorophenyl)methylidene]-1,3-oxazol-5-one
CID 30169481
(4E)-2-(4-chloro-3-nitrophenyl)-4-(pyridin-4-ylmethylidene)-1,3-oxazol-5-one
CID 18528336
2-(4-chloro-3-nitrophenyl)-4-[(2,3,4-trimethoxyphenyl)methylidene]-1,3-oxazol-5-one
CID 3590929
2-(2-chloro-5-nitrophenyl)-4-[(2,4-dichlorophenyl)methylidene]-1,3-oxazol-5-one
CID 3102606
4-[(2,4-dichlorophenyl)methylidene]-2-(4-phenylphenyl)-1,3-oxazol-5-one
CID 4528052
(4Z)-4-[(2,4-dichlorophenyl)methylidene]-2-(4-fluorophenyl)-1,3-oxazol-5-one
CID 5408622
(4Z)-2-(4-bromophenyl)-4-[(2,4-dichlorophenyl)methylidene]-1,3-oxazol-5-one
CID 2180588
(4Z)-2-(4-chloro-3-nitrophenyl)-4-[[2-(difluoromethoxy)phenyl]methylidene]-1,3-oxazol-5-one
CID 9313162
(4Z)-4-[(5-bromothiophen-2-yl)methylidene]-2-(4-chloro-3-nitrophenyl)-1,3-oxazol-5-one
CID 19662299
(4Z)-2-(4-chloro-3-nitrophenyl)-4-(naphthalen-2-ylmethylidene)-1,3-oxazol-5-one
CID 1415273
(4E)-2-(4-chloro-3-nitrophenyl)-4-[(4-propan-2-ylphenyl)methylidene]-1,3-oxazol-5-one
CID 1418911
2-(4-chloro-3-nitrophenyl)-4-[(4-ethoxy-2-hydroxyphenyl)methylidene]-1,3-oxazol-5-one
CID 3284389

Frequently Asked Questions

What is the IUPAC name of 2-(4-chloro-3-nitrophenyl)-4-[(2,4-dichlorophenyl)methylidene]-1,3-oxazol-5-one?
The IUPAC name of 2-(4-chloro-3-nitrophenyl)-4-[(2,4-dichlorophenyl)methylidene]-1,3-oxazol-5-one (CID 4042556) is 2-(4-chloro-3-nitrophenyl)-4-[(2,4-dichlorophenyl)methylidene]-1,3-oxazol-5-one.
What is the SMILES notation for 2-(4-chloro-3-nitrophenyl)-4-[(2,4-dichlorophenyl)methylidene]-1,3-oxazol-5-one?
The canonical SMILES for 2-(4-chloro-3-nitrophenyl)-4-[(2,4-dichlorophenyl)methylidene]-1,3-oxazol-5-one is O=C1OC(c2ccc(Cl)c([N+](=O)[O-])c2)=NC1=Cc1ccc(Cl)cc1Cl.
What is the InChIKey of 2-(4-chloro-3-nitrophenyl)-4-[(2,4-dichlorophenyl)methylidene]-1,3-oxazol-5-one?
The InChIKey is ZDZRDISXIBPSDO-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H7Cl3N2O4/c17-10-3-1-8(12(19)7-10)5-13-16(22)25-15(20-13)9-2-4-11(18)14(6-9)21(23)24/h1-7H.
What are the key properties of 2-(4-chloro-3-nitrophenyl)-4-[(2,4-dichlorophenyl)methylidene]-1,3-oxazol-5-one?
2-(4-chloro-3-nitrophenyl)-4-[(2,4-dichlorophenyl)methylidene]-1,3-oxazol-5-one has a molecular weight of 397.60 g/mol, XLogP of 4.90, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-chloro-3-nitrophenyl)-4-[(2,4-dichlorophenyl)methylidene]-1,3-oxazol-5-one is sourced from PubChem (CID 4042556), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).