4-[(3-bromophenyl)methylidene]-2-(4-methoxy-3-nitrophenyl)-1,3-oxazol-5-one

C17H11BrN2O5 — CID 4554350

IUPAC4-[(3-bromophenyl)methylidene]-2-(4-methoxy-3-nitrophenyl)-1,3-oxazol-5-one
SMILESCOc1ccc(C2=NC(=Cc3cccc(Br)c3)C(=O)O2)cc1[N+](=O)[O-]
InChIInChI=1S/C17H11BrN2O5/c1-24-15-6-5-11(9-14(15)20(22)23)16-19-13(17(21)25-16)8-10-3-2-4-12(18)7-10/h2-9H,1H3
InChIKeyZVFQRMQZKLBVHT-UHFFFAOYSA-N
MW403.19 g/mol
LogP3.71
Rot. Bonds4

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

4-[(3-bromophenyl)methylidene]-2-(4-methoxy-3-nitrophenyl)-1,3-oxazol-5-one (PubChem CID 4554350) has the molecular formula C17H11BrN2O5 and a molecular weight of 403.19 g/mol. Its IUPAC name is 4-[(3-bromophenyl)methylidene]-2-(4-methoxy-3-nitrophenyl)-1,3-oxazol-5-one.

Molecular Properties

Compound Name4-[(3-bromophenyl)methylidene]-2-(4-methoxy-3-nitrophenyl)-1,3-oxazol-5-one
PubChem CID4554350
Molecular FormulaC17H11BrN2O5
Molecular Weight403.19 g/mol
Exact Mass401.99
IUPAC Name4-[(3-bromophenyl)methylidene]-2-(4-methoxy-3-nitrophenyl)-1,3-oxazol-5-one
SMILESCOc1ccc(C2=NC(=Cc3cccc(Br)c3)C(=O)O2)cc1[N+](=O)[O-]
InChIInChI=1S/C17H11BrN2O5/c1-24-15-6-5-11(9-14(15)20(22)23)16-19-13(17(21)25-16)8-10-3-2-4-12(18)7-10/h2-9H,1H3
InChIKeyZVFQRMQZKLBVHT-UHFFFAOYSA-N
XLogP3.71
TPSA91.03 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500403.19
LogP ≤ 53.71
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

(4Z)-2-(3-bromophenyl)-4-[(4-methoxy-3-nitrophenyl)methylidene]-1,3-oxazol-5-one
CID 1040336
4-[(4-methoxy-3-nitrophenyl)methylidene]-2-(4-methylphenyl)-1,3-oxazol-5-one
CID 691216
(4E)-4-[(2-bromophenyl)methylidene]-2-(4-methoxy-3-nitrophenyl)-1,3-oxazol-5-one
CID 18532770
(4E)-4-[(4-methoxy-3-nitrophenyl)methylidene]-2-phenyl-1,3-oxazol-5-one
CID 5410756
(4Z)-2-(4-methoxy-3-nitrophenyl)-4-(thiophen-3-ylmethylidene)-1,3-oxazol-5-one
CID 9312863
(4Z)-4-(1,3-benzodioxol-5-ylmethylidene)-2-(4-methoxy-3-nitrophenyl)-1,3-oxazol-5-one
CID 6090207
(4E)-4-[(3-bromophenyl)methylidene]-2-(4-nitrophenyl)-1,3-oxazol-5-one
CID 6074640
(4Z)-4-[(3-bromophenyl)methylidene]-2-(4-methoxyphenyl)-1,3-oxazol-5-one
CID 6060188
(4Z)-2-(4-methoxy-3-nitrophenyl)-4-(naphthalen-1-ylmethylidene)-1,3-oxazol-5-one
CID 9312852
(4Z)-2-(4-methoxy-3-nitrophenyl)-4-[(E)-3-phenylprop-2-enylidene]-1,3-oxazol-5-one
CID 6511335
2-(5-bromo-2-methoxyphenyl)-4-[(3-nitrophenyl)methylidene]-1,3-oxazol-5-one
CID 4224667
(4Z)-2-(4-chloro-3-nitrophenyl)-4-[(4-ethoxy-3-methoxyphenyl)methylidene]-1,3-oxazol-5-one
CID 1353656

Frequently Asked Questions

What is the IUPAC name of 4-[(3-bromophenyl)methylidene]-2-(4-methoxy-3-nitrophenyl)-1,3-oxazol-5-one?
The IUPAC name of 4-[(3-bromophenyl)methylidene]-2-(4-methoxy-3-nitrophenyl)-1,3-oxazol-5-one (CID 4554350) is 4-[(3-bromophenyl)methylidene]-2-(4-methoxy-3-nitrophenyl)-1,3-oxazol-5-one.
What is the SMILES notation for 4-[(3-bromophenyl)methylidene]-2-(4-methoxy-3-nitrophenyl)-1,3-oxazol-5-one?
The canonical SMILES for 4-[(3-bromophenyl)methylidene]-2-(4-methoxy-3-nitrophenyl)-1,3-oxazol-5-one is COc1ccc(C2=NC(=Cc3cccc(Br)c3)C(=O)O2)cc1[N+](=O)[O-].
What is the InChIKey of 4-[(3-bromophenyl)methylidene]-2-(4-methoxy-3-nitrophenyl)-1,3-oxazol-5-one?
The InChIKey is ZVFQRMQZKLBVHT-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H11BrN2O5/c1-24-15-6-5-11(9-14(15)20(22)23)16-19-13(17(21)25-16)8-10-3-2-4-12(18)7-10/h2-9H,1H3.
What are the key properties of 4-[(3-bromophenyl)methylidene]-2-(4-methoxy-3-nitrophenyl)-1,3-oxazol-5-one?
4-[(3-bromophenyl)methylidene]-2-(4-methoxy-3-nitrophenyl)-1,3-oxazol-5-one has a molecular weight of 403.19 g/mol, XLogP of 3.71, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(3-bromophenyl)methylidene]-2-(4-methoxy-3-nitrophenyl)-1,3-oxazol-5-one is sourced from PubChem (CID 4554350), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).