2-[2-(4-chlorophenyl)ethenyl]-4-[(2-nitrophenyl)methylidene]-1,3-oxazol-5-one

C18H11ClN2O4 — CID 5011360

IUPAC2-[2-(4-chlorophenyl)ethenyl]-4-[(2-nitrophenyl)methylidene]-1,3-oxazol-5-one
SMILESO=C1OC(C=Cc2ccc(Cl)cc2)=NC1=Cc1ccccc1[N+](=O)[O-]
InChIInChI=1S/C18H11ClN2O4/c19-14-8-5-12(6-9-14)7-10-17-20-15(18(22)25-17)11-13-3-1-2-4-16(13)21(23)24/h1-11H
InChIKeyAGBOULMKZUTIQB-UHFFFAOYSA-N
MW354.75 g/mol
LogP4.26
Rot. Bonds4

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

2-[2-(4-chlorophenyl)ethenyl]-4-[(2-nitrophenyl)methylidene]-1,3-oxazol-5-one (PubChem CID 5011360) has the molecular formula C18H11ClN2O4 and a molecular weight of 354.75 g/mol. Its IUPAC name is 2-[2-(4-chlorophenyl)ethenyl]-4-[(2-nitrophenyl)methylidene]-1,3-oxazol-5-one.

Molecular Properties

Compound Name2-[2-(4-chlorophenyl)ethenyl]-4-[(2-nitrophenyl)methylidene]-1,3-oxazol-5-one
PubChem CID5011360
Molecular FormulaC18H11ClN2O4
Molecular Weight354.75 g/mol
Exact Mass354.04
IUPAC Name2-[2-(4-chlorophenyl)ethenyl]-4-[(2-nitrophenyl)methylidene]-1,3-oxazol-5-one
SMILESO=C1OC(C=Cc2ccc(Cl)cc2)=NC1=Cc1ccccc1[N+](=O)[O-]
InChIInChI=1S/C18H11ClN2O4/c19-14-8-5-12(6-9-14)7-10-17-20-15(18(22)25-17)11-13-3-1-2-4-16(13)21(23)24/h1-11H
InChIKeyAGBOULMKZUTIQB-UHFFFAOYSA-N
XLogP4.26
TPSA81.80 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500354.75
LogP ≤ 54.26
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

(4E)-2-[(E)-2-(4-chlorophenyl)ethenyl]-4-[(4-chlorophenyl)methylidene]-1,3-oxazol-5-one
CID 6534113
2-[2-(4-chlorophenyl)ethenyl]-4-(naphthalen-1-ylmethylidene)-1,3-oxazol-5-one
CID 5011359
(4E)-2-[(E)-2-(4-chlorophenyl)ethenyl]-4-[(2,3-dichlorophenyl)methylidene]-1,3-oxazol-5-one
CID 6260137
4-benzylidene-2-[2-(4-nitrophenyl)ethenyl]-1,3-oxazol-5-one
CID 3377433
(4E)-4-[(2-fluorophenyl)methylidene]-2-[(Z)-2-(3-nitrophenyl)ethenyl]-1,3-oxazol-5-one
CID 46368660
(4Z)-2-[(E)-2-(4-chlorophenyl)ethenyl]-4-[(E)-3-phenylprop-2-enylidene]-1,3-oxazol-5-one
CID 6390810
4-[(4-chlorophenyl)methylidene]-2-(2-nitrophenyl)-1,3-oxazol-5-one
CID 704664
4-[(3-chlorophenyl)methylidene]-2-[2-(3-nitrophenyl)ethenyl]-1,3-oxazol-5-one
CID 3689104
4-[(4-chlorophenyl)methylidene]-2-[2-(2,3-dichlorophenyl)ethenyl]-1,3-oxazol-5-one
CID 4216673
4-[(4-chlorophenyl)methylidene]-2-[2-(4-methoxyphenyl)ethenyl]-1,3-oxazol-5-one
CID 4202958
(4E)-4-[(4-bromophenyl)methylidene]-2-[(E)-2-(4-nitrophenyl)ethenyl]-1,3-oxazol-5-one
CID 6989887
4-benzylidene-2-[2-(3-nitrophenyl)ethenyl]-1,3-oxazol-5-one
CID 3421828

Frequently Asked Questions

What is the IUPAC name of 2-[2-(4-chlorophenyl)ethenyl]-4-[(2-nitrophenyl)methylidene]-1,3-oxazol-5-one?
The IUPAC name of 2-[2-(4-chlorophenyl)ethenyl]-4-[(2-nitrophenyl)methylidene]-1,3-oxazol-5-one (CID 5011360) is 2-[2-(4-chlorophenyl)ethenyl]-4-[(2-nitrophenyl)methylidene]-1,3-oxazol-5-one.
What is the SMILES notation for 2-[2-(4-chlorophenyl)ethenyl]-4-[(2-nitrophenyl)methylidene]-1,3-oxazol-5-one?
The canonical SMILES for 2-[2-(4-chlorophenyl)ethenyl]-4-[(2-nitrophenyl)methylidene]-1,3-oxazol-5-one is O=C1OC(C=Cc2ccc(Cl)cc2)=NC1=Cc1ccccc1[N+](=O)[O-].
What is the InChIKey of 2-[2-(4-chlorophenyl)ethenyl]-4-[(2-nitrophenyl)methylidene]-1,3-oxazol-5-one?
The InChIKey is AGBOULMKZUTIQB-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H11ClN2O4/c19-14-8-5-12(6-9-14)7-10-17-20-15(18(22)25-17)11-13-3-1-2-4-16(13)21(23)24/h1-11H.
What are the key properties of 2-[2-(4-chlorophenyl)ethenyl]-4-[(2-nitrophenyl)methylidene]-1,3-oxazol-5-one?
2-[2-(4-chlorophenyl)ethenyl]-4-[(2-nitrophenyl)methylidene]-1,3-oxazol-5-one has a molecular weight of 354.75 g/mol, XLogP of 4.26, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-(4-chlorophenyl)ethenyl]-4-[(2-nitrophenyl)methylidene]-1,3-oxazol-5-one is sourced from PubChem (CID 5011360), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).