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

C17H11BrN2O5 — CID 1040336

IUPAC(4Z)-2-(3-bromophenyl)-4-[(4-methoxy-3-nitrophenyl)methylidene]-1,3-oxazol-5-one
SMILESCOc1ccc(/C=C2\N=C(c3cccc(Br)c3)OC2=O)cc1[N+](=O)[O-]
InChIInChI=1S/C17H11BrN2O5/c1-24-15-6-5-10(8-14(15)20(22)23)7-13-17(21)25-16(19-13)11-3-2-4-12(18)9-11/h2-9H,1H3/b13-7-
InChIKeyIQPJQGYEHMKTEQ-QPEQYQDCSA-N
MW403.19 g/mol
LogP3.71
Rot. Bonds4

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

(4Z)-2-(3-bromophenyl)-4-[(4-methoxy-3-nitrophenyl)methylidene]-1,3-oxazol-5-one (PubChem CID 1040336) has the molecular formula C17H11BrN2O5 and a molecular weight of 403.19 g/mol. Its IUPAC name is (4Z)-2-(3-bromophenyl)-4-[(4-methoxy-3-nitrophenyl)methylidene]-1,3-oxazol-5-one.

Molecular Properties

Compound Name(4Z)-2-(3-bromophenyl)-4-[(4-methoxy-3-nitrophenyl)methylidene]-1,3-oxazol-5-one
PubChem CID1040336
Molecular FormulaC17H11BrN2O5
Molecular Weight403.19 g/mol
Exact Mass401.99
IUPAC Name(4Z)-2-(3-bromophenyl)-4-[(4-methoxy-3-nitrophenyl)methylidene]-1,3-oxazol-5-one
SMILESCOc1ccc(/C=C2\N=C(c3cccc(Br)c3)OC2=O)cc1[N+](=O)[O-]
InChIInChI=1S/C17H11BrN2O5/c1-24-15-6-5-10(8-14(15)20(22)23)7-13-17(21)25-16(19-13)11-3-2-4-12(18)9-11/h2-9H,1H3/b13-7-
InChIKeyIQPJQGYEHMKTEQ-QPEQYQDCSA-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

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
4-[(4-methoxy-3-nitrophenyl)methylidene]-2-(4-methylphenyl)-1,3-oxazol-5-one
CID 691216
4-[(4-methoxy-3-nitrophenyl)methylidene]-2-naphthalen-1-yl-1,3-oxazol-5-one
CID 3912897
4-[[4-(4-methoxyphenoxy)-3-nitrophenyl]methylidene]-2-phenyl-1,3-oxazol-5-one
CID 71903798
(4Z)-4-(1,3-benzodioxol-5-ylmethylidene)-2-(4-methoxy-3-nitrophenyl)-1,3-oxazol-5-one
CID 6090207
(4Z)-2-(3-bromophenyl)-4-[(3-methoxy-4-propoxyphenyl)methylidene]-1,3-oxazol-5-one
CID 19669648
(4Z)-2-(3-bromophenyl)-4-[(4-methoxy-3-propoxyphenyl)methylidene]-1,3-oxazol-5-one
CID 2199415
(4E)-4-[(2-bromophenyl)methylidene]-2-(4-methoxy-3-nitrophenyl)-1,3-oxazol-5-one
CID 18532770
(4E)-4-[(4-bromo-3-nitrophenyl)methylidene]-2-phenyl-1,3-oxazol-5-one
CID 6531065
(4Z)-4-[(4-bromo-3-nitrophenyl)methylidene]-2-(3-chlorophenyl)-1,3-oxazol-5-one
CID 9312930
(4Z)-2-(4-methoxy-3-nitrophenyl)-4-(thiophen-3-ylmethylidene)-1,3-oxazol-5-one
CID 9312863

Frequently Asked Questions

What is the IUPAC name of (4Z)-2-(3-bromophenyl)-4-[(4-methoxy-3-nitrophenyl)methylidene]-1,3-oxazol-5-one?
The IUPAC name of (4Z)-2-(3-bromophenyl)-4-[(4-methoxy-3-nitrophenyl)methylidene]-1,3-oxazol-5-one (CID 1040336) is (4Z)-2-(3-bromophenyl)-4-[(4-methoxy-3-nitrophenyl)methylidene]-1,3-oxazol-5-one.
What is the SMILES notation for (4Z)-2-(3-bromophenyl)-4-[(4-methoxy-3-nitrophenyl)methylidene]-1,3-oxazol-5-one?
The canonical SMILES for (4Z)-2-(3-bromophenyl)-4-[(4-methoxy-3-nitrophenyl)methylidene]-1,3-oxazol-5-one is COc1ccc(/C=C2\N=C(c3cccc(Br)c3)OC2=O)cc1[N+](=O)[O-].
What is the InChIKey of (4Z)-2-(3-bromophenyl)-4-[(4-methoxy-3-nitrophenyl)methylidene]-1,3-oxazol-5-one?
The InChIKey is IQPJQGYEHMKTEQ-QPEQYQDCSA-N. The full InChI is InChI=1S/C17H11BrN2O5/c1-24-15-6-5-10(8-14(15)20(22)23)7-13-17(21)25-16(19-13)11-3-2-4-12(18)9-11/h2-9H,1H3/b13-7-.
What are the key properties of (4Z)-2-(3-bromophenyl)-4-[(4-methoxy-3-nitrophenyl)methylidene]-1,3-oxazol-5-one?
(4Z)-2-(3-bromophenyl)-4-[(4-methoxy-3-nitrophenyl)methylidene]-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 (4Z)-2-(3-bromophenyl)-4-[(4-methoxy-3-nitrophenyl)methylidene]-1,3-oxazol-5-one is sourced from PubChem (CID 1040336), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).