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

C17H9ClF2N2O5 — CID 9313162

IUPAC(4Z)-2-(4-chloro-3-nitrophenyl)-4-[[2-(difluoromethoxy)phenyl]methylidene]-1,3-oxazol-5-one
SMILESO=C1OC(c2ccc(Cl)c([N+](=O)[O-])c2)=N/C1=C\c1ccccc1OC(F)F
InChIInChI=1S/C17H9ClF2N2O5/c18-11-6-5-10(8-13(11)22(24)25)15-21-12(16(23)27-15)7-9-3-1-2-4-14(9)26-17(19)20/h1-8,17H/b12-7-
InChIKeyNUTXEUSRKSJKCV-GHXNOFRVSA-N
MW394.72 g/mol
LogP4.19
Rot. Bonds5

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

(4Z)-2-(4-chloro-3-nitrophenyl)-4-[[2-(difluoromethoxy)phenyl]methylidene]-1,3-oxazol-5-one (PubChem CID 9313162) has the molecular formula C17H9ClF2N2O5 and a molecular weight of 394.72 g/mol. Its IUPAC name is (4Z)-2-(4-chloro-3-nitrophenyl)-4-[[2-(difluoromethoxy)phenyl]methylidene]-1,3-oxazol-5-one.

Molecular Properties

Compound Name(4Z)-2-(4-chloro-3-nitrophenyl)-4-[[2-(difluoromethoxy)phenyl]methylidene]-1,3-oxazol-5-one
PubChem CID9313162
Molecular FormulaC17H9ClF2N2O5
Molecular Weight394.72 g/mol
Exact Mass394.02
IUPAC Name(4Z)-2-(4-chloro-3-nitrophenyl)-4-[[2-(difluoromethoxy)phenyl]methylidene]-1,3-oxazol-5-one
SMILESO=C1OC(c2ccc(Cl)c([N+](=O)[O-])c2)=N/C1=C\c1ccccc1OC(F)F
InChIInChI=1S/C17H9ClF2N2O5/c18-11-6-5-10(8-13(11)22(24)25)15-21-12(16(23)27-15)7-9-3-1-2-4-14(9)26-17(19)20/h1-8,17H/b12-7-
InChIKeyNUTXEUSRKSJKCV-GHXNOFRVSA-N
XLogP4.19
TPSA91.03 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500394.72
LogP ≤ 54.19
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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-(4-chloro-3-nitrophenyl)-4-[(2,4-dichlorophenyl)methylidene]-1,3-oxazol-5-one
CID 4042556
(4Z)-2-(3-methyl-4-nitrophenyl)-4-[(2-propan-2-yloxyphenyl)methylidene]-1,3-oxazol-5-one
CID 19667631
2-(4-chloro-3-nitrophenyl)-4-[(2,3,4-trimethoxyphenyl)methylidene]-1,3-oxazol-5-one
CID 3590929
(4E)-2-(4-chloro-3-nitrophenyl)-4-(pyridin-4-ylmethylidene)-1,3-oxazol-5-one
CID 18528336
(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
(4Z)-2-(4-chloro-3-nitrophenyl)-4-[(3,4-difluorophenyl)methylidene]-1,3-oxazol-5-one
CID 30169481
(4Z)-2-(4-chloro-3-nitrophenyl)-4-(ethoxymethylidene)-1,3-oxazol-5-one
CID 6515394
(4Z)-4-[(4-chloro-3-nitrophenyl)methylidene]-2-(4-phenylphenyl)-1,3-oxazol-5-one
CID 19665294
(4Z)-4-[(5-bromothiophen-2-yl)methylidene]-2-(4-chloro-3-nitrophenyl)-1,3-oxazol-5-one
CID 19662299
(4Z)-4-[(4-chloro-3-nitrophenyl)methylidene]-2-naphthalen-2-yl-1,3-oxazol-5-one
CID 2203847
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 (4Z)-2-(4-chloro-3-nitrophenyl)-4-[[2-(difluoromethoxy)phenyl]methylidene]-1,3-oxazol-5-one?
The IUPAC name of (4Z)-2-(4-chloro-3-nitrophenyl)-4-[[2-(difluoromethoxy)phenyl]methylidene]-1,3-oxazol-5-one (CID 9313162) is (4Z)-2-(4-chloro-3-nitrophenyl)-4-[[2-(difluoromethoxy)phenyl]methylidene]-1,3-oxazol-5-one.
What is the SMILES notation for (4Z)-2-(4-chloro-3-nitrophenyl)-4-[[2-(difluoromethoxy)phenyl]methylidene]-1,3-oxazol-5-one?
The canonical SMILES for (4Z)-2-(4-chloro-3-nitrophenyl)-4-[[2-(difluoromethoxy)phenyl]methylidene]-1,3-oxazol-5-one is O=C1OC(c2ccc(Cl)c([N+](=O)[O-])c2)=N/C1=C\c1ccccc1OC(F)F.
What is the InChIKey of (4Z)-2-(4-chloro-3-nitrophenyl)-4-[[2-(difluoromethoxy)phenyl]methylidene]-1,3-oxazol-5-one?
The InChIKey is NUTXEUSRKSJKCV-GHXNOFRVSA-N. The full InChI is InChI=1S/C17H9ClF2N2O5/c18-11-6-5-10(8-13(11)22(24)25)15-21-12(16(23)27-15)7-9-3-1-2-4-14(9)26-17(19)20/h1-8,17H/b12-7-.
What are the key properties of (4Z)-2-(4-chloro-3-nitrophenyl)-4-[[2-(difluoromethoxy)phenyl]methylidene]-1,3-oxazol-5-one?
(4Z)-2-(4-chloro-3-nitrophenyl)-4-[[2-(difluoromethoxy)phenyl]methylidene]-1,3-oxazol-5-one has a molecular weight of 394.72 g/mol, XLogP of 4.19, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (4Z)-2-(4-chloro-3-nitrophenyl)-4-[[2-(difluoromethoxy)phenyl]methylidene]-1,3-oxazol-5-one is sourced from PubChem (CID 9313162), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).