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

C16H9ClN2O4 — CID 920356

IUPAC4-[(3-chloro-4-nitrophenyl)methylidene]-2-phenyl-1,3-oxazol-5-one
SMILESO=C1OC(c2ccccc2)=NC1=Cc1ccc([N+](=O)[O-])c(Cl)c1
InChIInChI=1S/C16H9ClN2O4/c17-12-8-10(6-7-14(12)19(21)22)9-13-16(20)23-15(18-13)11-4-2-1-3-5-11/h1-9H
InChIKeyKGTKFFZXDUZKJK-UHFFFAOYSA-N
MW328.71 g/mol
LogP3.59
Rot. Bonds3

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

4-[(3-chloro-4-nitrophenyl)methylidene]-2-phenyl-1,3-oxazol-5-one (PubChem CID 920356) has the molecular formula C16H9ClN2O4 and a molecular weight of 328.71 g/mol. Its IUPAC name is 4-[(3-chloro-4-nitrophenyl)methylidene]-2-phenyl-1,3-oxazol-5-one.

Molecular Properties

Compound Name4-[(3-chloro-4-nitrophenyl)methylidene]-2-phenyl-1,3-oxazol-5-one
PubChem CID920356
Molecular FormulaC16H9ClN2O4
Molecular Weight328.71 g/mol
Exact Mass328.03
IUPAC Name4-[(3-chloro-4-nitrophenyl)methylidene]-2-phenyl-1,3-oxazol-5-one
SMILESO=C1OC(c2ccccc2)=NC1=Cc1ccc([N+](=O)[O-])c(Cl)c1
InChIInChI=1S/C16H9ClN2O4/c17-12-8-10(6-7-14(12)19(21)22)9-13-16(20)23-15(18-13)11-4-2-1-3-5-11/h1-9H
InChIKeyKGTKFFZXDUZKJK-UHFFFAOYSA-N
XLogP3.59
TPSA81.80 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500328.71
LogP ≤ 53.59
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)-4-[(4-chloro-3-nitrophenyl)methylidene]-2-(4-phenylphenyl)-1,3-oxazol-5-one
CID 19665294
(4E)-4-[(4-bromo-3-nitrophenyl)methylidene]-2-phenyl-1,3-oxazol-5-one
CID 6531065
(4E)-4-[(4-methoxy-3-nitrophenyl)methylidene]-2-phenyl-1,3-oxazol-5-one
CID 5410756
(4Z)-4-[(3-nitrophenyl)methylidene]-2-phenyl-1,3-oxazol-5-one
CID 5396086
(4Z)-2-(4-chloro-3-nitrophenyl)-4-(naphthalen-2-ylmethylidene)-1,3-oxazol-5-one
CID 1415273
(4Z)-4-[(4-chloro-3-nitrophenyl)methylidene]-2-naphthalen-2-yl-1,3-oxazol-5-one
CID 2203847
(4Z)-4-[(4-bromo-3-nitrophenyl)methylidene]-2-(3-chlorophenyl)-1,3-oxazol-5-one
CID 9312930
(4Z)-2-(4-chloro-3-nitrophenyl)-4-[(3,4-difluorophenyl)methylidene]-1,3-oxazol-5-one
CID 30169481
4-[[4-(4-methoxyphenoxy)-3-nitrophenyl]methylidene]-2-phenyl-1,3-oxazol-5-one
CID 71903798
(4Z)-4-[(2-nitrophenyl)methylidene]-2-(4-phenylphenyl)-1,3-oxazol-5-one
CID 19665257
(4E)-4-[(3,4-dichlorophenyl)methylidene]-2-(4-methylphenyl)-1,3-oxazol-5-one
CID 2266702
(4E)-2-phenyl-4-[(4-phenylphenyl)methylidene]-1,3-oxazol-5-one
CID 690059

Frequently Asked Questions

What is the IUPAC name of 4-[(3-chloro-4-nitrophenyl)methylidene]-2-phenyl-1,3-oxazol-5-one?
The IUPAC name of 4-[(3-chloro-4-nitrophenyl)methylidene]-2-phenyl-1,3-oxazol-5-one (CID 920356) is 4-[(3-chloro-4-nitrophenyl)methylidene]-2-phenyl-1,3-oxazol-5-one.
What is the SMILES notation for 4-[(3-chloro-4-nitrophenyl)methylidene]-2-phenyl-1,3-oxazol-5-one?
The canonical SMILES for 4-[(3-chloro-4-nitrophenyl)methylidene]-2-phenyl-1,3-oxazol-5-one is O=C1OC(c2ccccc2)=NC1=Cc1ccc([N+](=O)[O-])c(Cl)c1.
What is the InChIKey of 4-[(3-chloro-4-nitrophenyl)methylidene]-2-phenyl-1,3-oxazol-5-one?
The InChIKey is KGTKFFZXDUZKJK-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H9ClN2O4/c17-12-8-10(6-7-14(12)19(21)22)9-13-16(20)23-15(18-13)11-4-2-1-3-5-11/h1-9H.
What are the key properties of 4-[(3-chloro-4-nitrophenyl)methylidene]-2-phenyl-1,3-oxazol-5-one?
4-[(3-chloro-4-nitrophenyl)methylidene]-2-phenyl-1,3-oxazol-5-one has a molecular weight of 328.71 g/mol, XLogP of 3.59, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(3-chloro-4-nitrophenyl)methylidene]-2-phenyl-1,3-oxazol-5-one is sourced from PubChem (CID 920356), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).