(4Z)-2-(2-bromophenyl)-4-[(3,5-ditert-butyl-4-hydroxyphenyl)methylidene]-1,3-oxazol-5-one

C24H26BrNO3 — CID 19669182

IUPAC(4Z)-2-(2-bromophenyl)-4-[(3,5-ditert-butyl-4-hydroxyphenyl)methylidene]-1,3-oxazol-5-one
SMILESCC(C)(C)c1cc(/C=C2\N=C(c3ccccc3Br)OC2=O)cc(C(C)(C)C)c1O
InChIInChI=1S/C24H26BrNO3/c1-23(2,3)16-11-14(12-17(20(16)27)24(4,5)6)13-19-22(28)29-21(26-19)15-9-7-8-10-18(15)25/h7-13,27H,1-6H3/b19-13-
InChIKeyNNWXIAZJGIJUMI-UYRXBGFRSA-N
MW456.38 g/mol
LogP6.09
Rot. Bonds2

About (4Z)-2-(2-bromophenyl)-4-[(3,5-ditert-butyl-4-hydroxyphenyl)methylidene]-1,3-oxazol-5-one

(4Z)-2-(2-bromophenyl)-4-[(3,5-ditert-butyl-4-hydroxyphenyl)methylidene]-1,3-oxazol-5-one (PubChem CID 19669182) has the molecular formula C24H26BrNO3 and a molecular weight of 456.38 g/mol. Its IUPAC name is (4Z)-2-(2-bromophenyl)-4-[(3,5-ditert-butyl-4-hydroxyphenyl)methylidene]-1,3-oxazol-5-one.

Molecular Properties

Compound Name(4Z)-2-(2-bromophenyl)-4-[(3,5-ditert-butyl-4-hydroxyphenyl)methylidene]-1,3-oxazol-5-one
PubChem CID19669182
Molecular FormulaC24H26BrNO3
Molecular Weight456.38 g/mol
Exact Mass455.11
IUPAC Name(4Z)-2-(2-bromophenyl)-4-[(3,5-ditert-butyl-4-hydroxyphenyl)methylidene]-1,3-oxazol-5-one
SMILESCC(C)(C)c1cc(/C=C2\N=C(c3ccccc3Br)OC2=O)cc(C(C)(C)C)c1O
InChIInChI=1S/C24H26BrNO3/c1-23(2,3)16-11-14(12-17(20(16)27)24(4,5)6)13-19-22(28)29-21(26-19)15-9-7-8-10-18(15)25/h7-13,27H,1-6H3/b19-13-
InChIKeyNNWXIAZJGIJUMI-UYRXBGFRSA-N
XLogP6.09
TPSA58.89 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500456.38
LogP ≤ 56.09
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

(4Z)-4-[(3,5-ditert-butyl-4-hydroxyphenyl)methylidene]-2-(2-methyl-3-nitrophenyl)-1,3-oxazol-5-one
CID 19666733
[2,6-dibromo-4-[(Z)-[2-(2-bromophenyl)-5-oxo-1,3-oxazol-4-ylidene]methyl]phenyl] butanoate
CID 19669245
(4Z)-2-(2-bromophenyl)-4-[(3,5-dibromo-4-butoxyphenyl)methylidene]-1,3-oxazol-5-one
CID 19669489
(4E)-2-(2-bromophenyl)-4-[(3-ethoxy-4-hydroxyphenyl)methylidene]-1,3-oxazol-5-one
CID 94832007
[2,6-dibromo-4-[(Z)-[2-(2-bromophenyl)-5-oxo-1,3-oxazol-4-ylidene]methyl]phenyl] benzoate
CID 19669478
(4E)-4-[(3,5-dibromo-4-hydroxyphenyl)methylidene]-2-phenyl-1,3-oxazol-5-one
CID 94849006
(4Z)-2-(2-bromophenyl)-4-[[3,5-diiodo-4-(2-methylprop-2-enoxy)phenyl]methylidene]-1,3-oxazol-5-one
CID 19669435
(4E)-2-(2-bromophenyl)-4-[[2-(trifluoromethyl)phenyl]methylidene]-1,3-oxazol-5-one
CID 6183828
(4E)-2-(2-bromophenyl)-4-[(4-ethoxyphenyl)methylidene]-1,3-oxazol-5-one
CID 1357622
[4-[(Z)-[2-(2-bromophenyl)-5-oxo-1,3-oxazol-4-ylidene]methyl]phenyl] butanoate
CID 19669242
2-(2-bromophenyl)-4-[(2,5-dimethylphenyl)methylidene]-1,3-oxazol-5-one
CID 2875277
[5-[(E)-[2-(2-bromophenyl)-5-oxo-1,3-oxazol-4-ylidene]methyl]-2-methoxyphenyl] acetate
CID 1204836

Frequently Asked Questions

What is the IUPAC name of (4Z)-2-(2-bromophenyl)-4-[(3,5-ditert-butyl-4-hydroxyphenyl)methylidene]-1,3-oxazol-5-one?
The IUPAC name of (4Z)-2-(2-bromophenyl)-4-[(3,5-ditert-butyl-4-hydroxyphenyl)methylidene]-1,3-oxazol-5-one (CID 19669182) is (4Z)-2-(2-bromophenyl)-4-[(3,5-ditert-butyl-4-hydroxyphenyl)methylidene]-1,3-oxazol-5-one.
What is the SMILES notation for (4Z)-2-(2-bromophenyl)-4-[(3,5-ditert-butyl-4-hydroxyphenyl)methylidene]-1,3-oxazol-5-one?
The canonical SMILES for (4Z)-2-(2-bromophenyl)-4-[(3,5-ditert-butyl-4-hydroxyphenyl)methylidene]-1,3-oxazol-5-one is CC(C)(C)c1cc(/C=C2\N=C(c3ccccc3Br)OC2=O)cc(C(C)(C)C)c1O.
What is the InChIKey of (4Z)-2-(2-bromophenyl)-4-[(3,5-ditert-butyl-4-hydroxyphenyl)methylidene]-1,3-oxazol-5-one?
The InChIKey is NNWXIAZJGIJUMI-UYRXBGFRSA-N. The full InChI is InChI=1S/C24H26BrNO3/c1-23(2,3)16-11-14(12-17(20(16)27)24(4,5)6)13-19-22(28)29-21(26-19)15-9-7-8-10-18(15)25/h7-13,27H,1-6H3/b19-13-.
What are the key properties of (4Z)-2-(2-bromophenyl)-4-[(3,5-ditert-butyl-4-hydroxyphenyl)methylidene]-1,3-oxazol-5-one?
(4Z)-2-(2-bromophenyl)-4-[(3,5-ditert-butyl-4-hydroxyphenyl)methylidene]-1,3-oxazol-5-one has a molecular weight of 456.38 g/mol, XLogP of 6.09, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (4Z)-2-(2-bromophenyl)-4-[(3,5-ditert-butyl-4-hydroxyphenyl)methylidene]-1,3-oxazol-5-one is sourced from PubChem (CID 19669182), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).