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

C17H11BrN2O5 — CID 18532770

IUPAC(4E)-4-[(2-bromophenyl)methylidene]-2-(4-methoxy-3-nitrophenyl)-1,3-oxazol-5-one
SMILESCOc1ccc(C2=N/C(=C/c3ccccc3Br)C(=O)O2)cc1[N+](=O)[O-]
InChIInChI=1S/C17H11BrN2O5/c1-24-15-7-6-11(9-14(15)20(22)23)16-19-13(17(21)25-16)8-10-4-2-3-5-12(10)18/h2-9H,1H3/b13-8+
InChIKeyFPOCQMRJROQMQY-MDWZMJQESA-N
MW403.19 g/mol
LogP3.71
Rot. Bonds4

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

(4E)-4-[(2-bromophenyl)methylidene]-2-(4-methoxy-3-nitrophenyl)-1,3-oxazol-5-one (PubChem CID 18532770) has the molecular formula C17H11BrN2O5 and a molecular weight of 403.19 g/mol. Its IUPAC name is (4E)-4-[(2-bromophenyl)methylidene]-2-(4-methoxy-3-nitrophenyl)-1,3-oxazol-5-one.

Molecular Properties

Compound Name(4E)-4-[(2-bromophenyl)methylidene]-2-(4-methoxy-3-nitrophenyl)-1,3-oxazol-5-one
PubChem CID18532770
Molecular FormulaC17H11BrN2O5
Molecular Weight403.19 g/mol
Exact Mass401.99
IUPAC Name(4E)-4-[(2-bromophenyl)methylidene]-2-(4-methoxy-3-nitrophenyl)-1,3-oxazol-5-one
SMILESCOc1ccc(C2=N/C(=C/c3ccccc3Br)C(=O)O2)cc1[N+](=O)[O-]
InChIInChI=1S/C17H11BrN2O5/c1-24-15-7-6-11(9-14(15)20(22)23)16-19-13(17(21)25-16)8-10-4-2-3-5-12(10)18/h2-9H,1H3/b13-8+
InChIKeyFPOCQMRJROQMQY-MDWZMJQESA-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-(4-methoxy-3-nitrophenyl)-4-(naphthalen-1-ylmethylidene)-1,3-oxazol-5-one
CID 9312852
4-[(3-bromophenyl)methylidene]-2-(4-methoxy-3-nitrophenyl)-1,3-oxazol-5-one
CID 4554350
(4E)-4-[(4-methoxy-3-nitrophenyl)methylidene]-2-phenyl-1,3-oxazol-5-one
CID 5410756
(4Z)-2-(3-bromophenyl)-4-[(4-methoxy-3-nitrophenyl)methylidene]-1,3-oxazol-5-one
CID 1040336
(4Z)-2-(4-methoxy-3-nitrophenyl)-4-(thiophen-3-ylmethylidene)-1,3-oxazol-5-one
CID 9312863
(4Z)-4-[[3-(4-methoxy-3-nitrophenyl)-1-phenylpyrazol-4-yl]methylidene]-2-phenyl-1,3-oxazol-5-one
CID 1351866
(4Z)-4-(1,3-benzodioxol-5-ylmethylidene)-2-(4-methoxy-3-nitrophenyl)-1,3-oxazol-5-one
CID 6090207
(4E)-4-[(2-chloro-6-methylquinolin-3-yl)methylidene]-2-(4-methoxy-3-nitrophenyl)-1,3-oxazol-5-one
CID 2434009
(4Z)-4-[(2-bromophenyl)methylidene]-2-(3,5-dinitrophenyl)-1,3-oxazol-5-one
CID 45105449
4-[(4-methoxy-3-nitrophenyl)methylidene]-2-(4-methylphenyl)-1,3-oxazol-5-one
CID 691216
(4Z)-2-(4-methoxy-3-nitrophenyl)-4-[(E)-3-phenylprop-2-enylidene]-1,3-oxazol-5-one
CID 6511335
2-(4-chloro-3-nitrophenyl)-4-[(2,3,4-trimethoxyphenyl)methylidene]-1,3-oxazol-5-one
CID 3590929

Frequently Asked Questions

What is the IUPAC name of (4E)-4-[(2-bromophenyl)methylidene]-2-(4-methoxy-3-nitrophenyl)-1,3-oxazol-5-one?
The IUPAC name of (4E)-4-[(2-bromophenyl)methylidene]-2-(4-methoxy-3-nitrophenyl)-1,3-oxazol-5-one (CID 18532770) is (4E)-4-[(2-bromophenyl)methylidene]-2-(4-methoxy-3-nitrophenyl)-1,3-oxazol-5-one.
What is the SMILES notation for (4E)-4-[(2-bromophenyl)methylidene]-2-(4-methoxy-3-nitrophenyl)-1,3-oxazol-5-one?
The canonical SMILES for (4E)-4-[(2-bromophenyl)methylidene]-2-(4-methoxy-3-nitrophenyl)-1,3-oxazol-5-one is COc1ccc(C2=N/C(=C/c3ccccc3Br)C(=O)O2)cc1[N+](=O)[O-].
What is the InChIKey of (4E)-4-[(2-bromophenyl)methylidene]-2-(4-methoxy-3-nitrophenyl)-1,3-oxazol-5-one?
The InChIKey is FPOCQMRJROQMQY-MDWZMJQESA-N. The full InChI is InChI=1S/C17H11BrN2O5/c1-24-15-7-6-11(9-14(15)20(22)23)16-19-13(17(21)25-16)8-10-4-2-3-5-12(10)18/h2-9H,1H3/b13-8+.
What are the key properties of (4E)-4-[(2-bromophenyl)methylidene]-2-(4-methoxy-3-nitrophenyl)-1,3-oxazol-5-one?
(4E)-4-[(2-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 (4E)-4-[(2-bromophenyl)methylidene]-2-(4-methoxy-3-nitrophenyl)-1,3-oxazol-5-one is sourced from PubChem (CID 18532770), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).