(4Z)-4-[[5-(4-bromophenyl)furan-2-yl]methylidene]-2-(4-ethoxyphenyl)-1,3-oxazol-5-one

C22H16BrNO4 — CID 2437082

IUPAC(4Z)-4-[[5-(4-bromophenyl)furan-2-yl]methylidene]-2-(4-ethoxyphenyl)-1,3-oxazol-5-one
SMILESCCOc1ccc(C2=N/C(=C\c3ccc(-c4ccc(Br)cc4)o3)C(=O)O2)cc1
InChIInChI=1S/C22H16BrNO4/c1-2-26-17-9-5-15(6-10-17)21-24-19(22(25)28-21)13-18-11-12-20(27-18)14-3-7-16(23)8-4-14/h3-13H,2H2,1H3/b19-13-
InChIKeyGNNOQMVAQSNFAB-UYRXBGFRSA-N
MW438.28 g/mol
LogP5.45
Rot. Bonds5

About (4Z)-4-[[5-(4-bromophenyl)furan-2-yl]methylidene]-2-(4-ethoxyphenyl)-1,3-oxazol-5-one

(4Z)-4-[[5-(4-bromophenyl)furan-2-yl]methylidene]-2-(4-ethoxyphenyl)-1,3-oxazol-5-one (PubChem CID 2437082) has the molecular formula C22H16BrNO4 and a molecular weight of 438.28 g/mol. Its IUPAC name is (4Z)-4-[[5-(4-bromophenyl)furan-2-yl]methylidene]-2-(4-ethoxyphenyl)-1,3-oxazol-5-one.

Molecular Properties

Compound Name(4Z)-4-[[5-(4-bromophenyl)furan-2-yl]methylidene]-2-(4-ethoxyphenyl)-1,3-oxazol-5-one
PubChem CID2437082
Molecular FormulaC22H16BrNO4
Molecular Weight438.28 g/mol
Exact Mass437.03
IUPAC Name(4Z)-4-[[5-(4-bromophenyl)furan-2-yl]methylidene]-2-(4-ethoxyphenyl)-1,3-oxazol-5-one
SMILESCCOc1ccc(C2=N/C(=C\c3ccc(-c4ccc(Br)cc4)o3)C(=O)O2)cc1
InChIInChI=1S/C22H16BrNO4/c1-2-26-17-9-5-15(6-10-17)21-24-19(22(25)28-21)13-18-11-12-20(27-18)14-3-7-16(23)8-4-14/h3-13H,2H2,1H3/b19-13-
InChIKeyGNNOQMVAQSNFAB-UYRXBGFRSA-N
XLogP5.45
TPSA61.03 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500438.28
LogP ≤ 55.45
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-[[5-(4-bromophenyl)furan-2-yl]methylidene]-2-(3,5-dimethoxyphenyl)-1,3-oxazol-5-one
CID 18532725
(4Z)-4-[[4-[(4-bromophenyl)methoxy]phenyl]methylidene]-2-(4-ethoxyphenyl)-1,3-oxazol-5-one
CID 126015286
(4Z)-2-(3-bromo-4-iodophenyl)-4-[[5-(4-bromophenyl)furan-2-yl]methylidene]-1,3-oxazol-5-one
CID 19671015
(4Z)-4-[(4-bromothiophen-2-yl)methylidene]-2-(4-ethoxyphenyl)-1,3-oxazol-5-one
CID 7779200
4-[[5-(4-methylphenyl)furan-2-yl]methylidene]-2-phenyl-1,3-oxazol-5-one
CID 876248
(4E)-4-[(4-ethoxyphenyl)methylidene]-2-(4-methylphenyl)-1,3-oxazol-5-one
CID 740848
(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
(4E)-2-(5-bromo-3-pyridinyl)-4-[(4-ethoxyphenyl)methylidene]-1,3-oxazol-5-one
CID 6040423
(4Z)-2-(4-bromophenyl)-4-[(4,5-dibromofuran-2-yl)methylidene]-1,3-oxazol-5-one
CID 19662789
[4-[(Z)-[2-(4-bromophenyl)-5-oxo-1,3-oxazol-4-ylidene]methyl]phenyl] propanoate
CID 19662723

Frequently Asked Questions

What is the IUPAC name of (4Z)-4-[[5-(4-bromophenyl)furan-2-yl]methylidene]-2-(4-ethoxyphenyl)-1,3-oxazol-5-one?
The IUPAC name of (4Z)-4-[[5-(4-bromophenyl)furan-2-yl]methylidene]-2-(4-ethoxyphenyl)-1,3-oxazol-5-one (CID 2437082) is (4Z)-4-[[5-(4-bromophenyl)furan-2-yl]methylidene]-2-(4-ethoxyphenyl)-1,3-oxazol-5-one.
What is the SMILES notation for (4Z)-4-[[5-(4-bromophenyl)furan-2-yl]methylidene]-2-(4-ethoxyphenyl)-1,3-oxazol-5-one?
The canonical SMILES for (4Z)-4-[[5-(4-bromophenyl)furan-2-yl]methylidene]-2-(4-ethoxyphenyl)-1,3-oxazol-5-one is CCOc1ccc(C2=N/C(=C\c3ccc(-c4ccc(Br)cc4)o3)C(=O)O2)cc1.
What is the InChIKey of (4Z)-4-[[5-(4-bromophenyl)furan-2-yl]methylidene]-2-(4-ethoxyphenyl)-1,3-oxazol-5-one?
The InChIKey is GNNOQMVAQSNFAB-UYRXBGFRSA-N. The full InChI is InChI=1S/C22H16BrNO4/c1-2-26-17-9-5-15(6-10-17)21-24-19(22(25)28-21)13-18-11-12-20(27-18)14-3-7-16(23)8-4-14/h3-13H,2H2,1H3/b19-13-.
What are the key properties of (4Z)-4-[[5-(4-bromophenyl)furan-2-yl]methylidene]-2-(4-ethoxyphenyl)-1,3-oxazol-5-one?
(4Z)-4-[[5-(4-bromophenyl)furan-2-yl]methylidene]-2-(4-ethoxyphenyl)-1,3-oxazol-5-one has a molecular weight of 438.28 g/mol, XLogP of 5.45, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (4Z)-4-[[5-(4-bromophenyl)furan-2-yl]methylidene]-2-(4-ethoxyphenyl)-1,3-oxazol-5-one is sourced from PubChem (CID 2437082), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).