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

C16H7Cl3N2O4 — CID 3102606

IUPAC2-(2-chloro-5-nitrophenyl)-4-[(2,4-dichlorophenyl)methylidene]-1,3-oxazol-5-one
SMILESO=C1OC(c2cc([N+](=O)[O-])ccc2Cl)=NC1=Cc1ccc(Cl)cc1Cl
InChIInChI=1S/C16H7Cl3N2O4/c17-9-2-1-8(13(19)6-9)5-14-16(22)25-15(20-14)11-7-10(21(23)24)3-4-12(11)18/h1-7H
InChIKeyXEWYNGDVBMXJLA-UHFFFAOYSA-N
MW397.60 g/mol
LogP4.90
Rot. Bonds3

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

2-(2-chloro-5-nitrophenyl)-4-[(2,4-dichlorophenyl)methylidene]-1,3-oxazol-5-one (PubChem CID 3102606) has the molecular formula C16H7Cl3N2O4 and a molecular weight of 397.60 g/mol. Its IUPAC name is 2-(2-chloro-5-nitrophenyl)-4-[(2,4-dichlorophenyl)methylidene]-1,3-oxazol-5-one.

Molecular Properties

Compound Name2-(2-chloro-5-nitrophenyl)-4-[(2,4-dichlorophenyl)methylidene]-1,3-oxazol-5-one
PubChem CID3102606
Molecular FormulaC16H7Cl3N2O4
Molecular Weight397.60 g/mol
Exact Mass395.95
IUPAC Name2-(2-chloro-5-nitrophenyl)-4-[(2,4-dichlorophenyl)methylidene]-1,3-oxazol-5-one
SMILESO=C1OC(c2cc([N+](=O)[O-])ccc2Cl)=NC1=Cc1ccc(Cl)cc1Cl
InChIInChI=1S/C16H7Cl3N2O4/c17-9-2-1-8(13(19)6-9)5-14-16(22)25-15(20-14)11-7-10(21(23)24)3-4-12(11)18/h1-7H
InChIKeyXEWYNGDVBMXJLA-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'}

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Related Compounds

(4Z)-2-(2,4-dichlorophenyl)-4-[(2,4-dinitrophenyl)methylidene]-1,3-oxazol-5-one
CID 19669990
2-(2-chloro-5-nitrophenyl)-4-[(2-iodophenyl)methylidene]-1,3-oxazol-5-one
CID 4219568
(4Z)-2-(2-chloro-5-nitrophenyl)-4-[(2,5-dimethylphenyl)methylidene]-1,3-oxazol-5-one
CID 19672098
(4Z)-2-(2-chloro-5-nitrophenyl)-4-(naphthalen-1-ylmethylidene)-1,3-oxazol-5-one
CID 1103751
2-(4-chloro-3-nitrophenyl)-4-[(2,4-dichlorophenyl)methylidene]-1,3-oxazol-5-one
CID 4042556
(4Z)-2-(2-chloro-5-nitrophenyl)-4-[(5-methylfuran-2-yl)methylidene]-1,3-oxazol-5-one
CID 19672081
(4Z)-4-[(4-bromo-3-nitrophenyl)methylidene]-2-(2-chloro-5-nitrophenyl)-1,3-oxazol-5-one
CID 19672101
(4E)-2-(2-chloro-5-nitrophenyl)-4-[(3-methoxyphenyl)methylidene]-1,3-oxazol-5-one
CID 1284298
4-[(2,4-dichlorophenyl)methylidene]-2-(2-methylphenyl)-1,3-oxazol-5-one
CID 746827
(4Z)-2-(2-chloro-5-nitrophenyl)-4-[[2-[(3-chlorophenyl)methoxy]-3-methoxyphenyl]methylidene]-1,3-oxazol-5-one
CID 19672539
(4Z)-2-(2-chloro-5-nitrophenyl)-4-[[4-[(4-chlorophenyl)methoxy]-3,5-diiodophenyl]methylidene]-1,3-oxazol-5-one
CID 19672249
(4E)-4-[(6-chloro-1,3-benzodioxol-5-yl)methylidene]-2-(2-chloro-4-nitrophenyl)-1,3-oxazol-5-one
CID 6963439

Frequently Asked Questions

What is the IUPAC name of 2-(2-chloro-5-nitrophenyl)-4-[(2,4-dichlorophenyl)methylidene]-1,3-oxazol-5-one?
The IUPAC name of 2-(2-chloro-5-nitrophenyl)-4-[(2,4-dichlorophenyl)methylidene]-1,3-oxazol-5-one (CID 3102606) is 2-(2-chloro-5-nitrophenyl)-4-[(2,4-dichlorophenyl)methylidene]-1,3-oxazol-5-one.
What is the SMILES notation for 2-(2-chloro-5-nitrophenyl)-4-[(2,4-dichlorophenyl)methylidene]-1,3-oxazol-5-one?
The canonical SMILES for 2-(2-chloro-5-nitrophenyl)-4-[(2,4-dichlorophenyl)methylidene]-1,3-oxazol-5-one is O=C1OC(c2cc([N+](=O)[O-])ccc2Cl)=NC1=Cc1ccc(Cl)cc1Cl.
What is the InChIKey of 2-(2-chloro-5-nitrophenyl)-4-[(2,4-dichlorophenyl)methylidene]-1,3-oxazol-5-one?
The InChIKey is XEWYNGDVBMXJLA-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H7Cl3N2O4/c17-9-2-1-8(13(19)6-9)5-14-16(22)25-15(20-14)11-7-10(21(23)24)3-4-12(11)18/h1-7H.
What are the key properties of 2-(2-chloro-5-nitrophenyl)-4-[(2,4-dichlorophenyl)methylidene]-1,3-oxazol-5-one?
2-(2-chloro-5-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-(2-chloro-5-nitrophenyl)-4-[(2,4-dichlorophenyl)methylidene]-1,3-oxazol-5-one is sourced from PubChem (CID 3102606), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).