(4E)-2-(5-bromo-3-pyridinyl)-4-[(4-ethoxyphenyl)methylidene]-1,3-oxazol-5-one

C17H13BrN2O3 — CID 6040423

IUPAC(4E)-2-(5-bromo-3-pyridinyl)-4-[(4-ethoxyphenyl)methylidene]-1,3-oxazol-5-one
SMILESCCOc1ccc(/C=C2/N=C(c3cncc(Br)c3)OC2=O)cc1
InChIInChI=1S/C17H13BrN2O3/c1-2-22-14-5-3-11(4-6-14)7-15-17(21)23-16(20-15)12-8-13(18)10-19-9-12/h3-10H,2H2,1H3/b15-7+
InChIKeyXNPCQSUCGCMOIJ-VIZOYTHASA-N
MW373.21 g/mol
LogP3.59
Rot. Bonds4

About (4E)-2-(5-bromo-3-pyridinyl)-4-[(4-ethoxyphenyl)methylidene]-1,3-oxazol-5-one

(4E)-2-(5-bromo-3-pyridinyl)-4-[(4-ethoxyphenyl)methylidene]-1,3-oxazol-5-one (PubChem CID 6040423) has the molecular formula C17H13BrN2O3 and a molecular weight of 373.21 g/mol. Its IUPAC name is (4E)-2-(5-bromo-3-pyridinyl)-4-[(4-ethoxyphenyl)methylidene]-1,3-oxazol-5-one.

Molecular Properties

Compound Name(4E)-2-(5-bromo-3-pyridinyl)-4-[(4-ethoxyphenyl)methylidene]-1,3-oxazol-5-one
PubChem CID6040423
Molecular FormulaC17H13BrN2O3
Molecular Weight373.21 g/mol
Exact Mass372.01
IUPAC Name(4E)-2-(5-bromo-3-pyridinyl)-4-[(4-ethoxyphenyl)methylidene]-1,3-oxazol-5-one
SMILESCCOc1ccc(/C=C2/N=C(c3cncc(Br)c3)OC2=O)cc1
InChIInChI=1S/C17H13BrN2O3/c1-2-22-14-5-3-11(4-6-14)7-15-17(21)23-16(20-15)12-8-13(18)10-19-9-12/h3-10H,2H2,1H3/b15-7+
InChIKeyXNPCQSUCGCMOIJ-VIZOYTHASA-N
XLogP3.59
TPSA60.78 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500373.21
LogP ≤ 53.59
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

(4E)-4-[(4-ethoxyphenyl)methylidene]-2-(4-methylphenyl)-1,3-oxazol-5-one
CID 740848
(4Z)-4-[[4-[(4-bromophenyl)methoxy]phenyl]methylidene]-2-(4-ethoxyphenyl)-1,3-oxazol-5-one
CID 126015286
(4E)-2-(2-bromophenyl)-4-[(4-ethoxyphenyl)methylidene]-1,3-oxazol-5-one
CID 1357622
(4E)-2-(5-bromo-2-methoxyphenyl)-4-[(4-ethoxyphenyl)methylidene]-1,3-oxazol-5-one
CID 6241341
(4Z)-4-(1,3-benzodioxol-5-ylmethylidene)-2-(5-bromo-3-pyridinyl)-1,3-oxazol-5-one
CID 46368593
(4Z)-4-[(4-bromothiophen-2-yl)methylidene]-2-(4-ethoxyphenyl)-1,3-oxazol-5-one
CID 7779200
4-[(Z)-[2-(4-ethoxyphenyl)-5-oxo-1,3-oxazol-4-ylidene]methyl]benzoate
CID 9313498
(4Z)-2-(4-bromophenyl)-4-[(3,4-diethoxyphenyl)methylidene]-1,3-oxazol-5-one
CID 19662717
2-(4-bromophenyl)-4-[(4-prop-2-enoxyphenyl)methylidene]-1,3-oxazol-5-one
CID 3451886
(4Z)-2-(4-bromophenyl)-4-[[4-(3-methylbutoxy)phenyl]methylidene]-1,3-oxazol-5-one
CID 2398103
(4Z)-2-(4-ethoxyphenyl)-4-[(3-fluoro-4-methoxyphenyl)methylidene]-1,3-oxazol-5-one
CID 9052250
(4Z)-2-(3-bromo-4-iodophenyl)-4-[(4-butoxyphenyl)methylidene]-1,3-oxazol-5-one
CID 19670997

Frequently Asked Questions

What is the IUPAC name of (4E)-2-(5-bromo-3-pyridinyl)-4-[(4-ethoxyphenyl)methylidene]-1,3-oxazol-5-one?
The IUPAC name of (4E)-2-(5-bromo-3-pyridinyl)-4-[(4-ethoxyphenyl)methylidene]-1,3-oxazol-5-one (CID 6040423) is (4E)-2-(5-bromo-3-pyridinyl)-4-[(4-ethoxyphenyl)methylidene]-1,3-oxazol-5-one.
What is the SMILES notation for (4E)-2-(5-bromo-3-pyridinyl)-4-[(4-ethoxyphenyl)methylidene]-1,3-oxazol-5-one?
The canonical SMILES for (4E)-2-(5-bromo-3-pyridinyl)-4-[(4-ethoxyphenyl)methylidene]-1,3-oxazol-5-one is CCOc1ccc(/C=C2/N=C(c3cncc(Br)c3)OC2=O)cc1.
What is the InChIKey of (4E)-2-(5-bromo-3-pyridinyl)-4-[(4-ethoxyphenyl)methylidene]-1,3-oxazol-5-one?
The InChIKey is XNPCQSUCGCMOIJ-VIZOYTHASA-N. The full InChI is InChI=1S/C17H13BrN2O3/c1-2-22-14-5-3-11(4-6-14)7-15-17(21)23-16(20-15)12-8-13(18)10-19-9-12/h3-10H,2H2,1H3/b15-7+.
What are the key properties of (4E)-2-(5-bromo-3-pyridinyl)-4-[(4-ethoxyphenyl)methylidene]-1,3-oxazol-5-one?
(4E)-2-(5-bromo-3-pyridinyl)-4-[(4-ethoxyphenyl)methylidene]-1,3-oxazol-5-one has a molecular weight of 373.21 g/mol, XLogP of 3.59, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (4E)-2-(5-bromo-3-pyridinyl)-4-[(4-ethoxyphenyl)methylidene]-1,3-oxazol-5-one is sourced from PubChem (CID 6040423), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).