4-[(4-tert-butylphenyl)methylidene]-2-(4-iodophenyl)-1,3-oxazol-5-one

C20H18INO2 — CID 615922

IUPAC4-[(4-tert-butylphenyl)methylidene]-2-(4-iodophenyl)-1,3-oxazol-5-one
SMILESCC(C)(C)c1ccc(C=C2N=C(c3ccc(I)cc3)OC2=O)cc1
InChIInChI=1S/C20H18INO2/c1-20(2,3)15-8-4-13(5-9-15)12-17-19(23)24-18(22-17)14-6-10-16(21)11-7-14/h4-12H,1-3H3
InChIKeyQPIQWDGIVNATFQ-UHFFFAOYSA-N
MW431.27 g/mol
LogP4.93
Rot. Bonds2

About 4-[(4-tert-butylphenyl)methylidene]-2-(4-iodophenyl)-1,3-oxazol-5-one

4-[(4-tert-butylphenyl)methylidene]-2-(4-iodophenyl)-1,3-oxazol-5-one (PubChem CID 615922) has the molecular formula C20H18INO2 and a molecular weight of 431.27 g/mol. Its IUPAC name is 4-[(4-tert-butylphenyl)methylidene]-2-(4-iodophenyl)-1,3-oxazol-5-one.

Molecular Properties

Compound Name4-[(4-tert-butylphenyl)methylidene]-2-(4-iodophenyl)-1,3-oxazol-5-one
PubChem CID615922
Molecular FormulaC20H18INO2
Molecular Weight431.27 g/mol
Exact Mass431.04
IUPAC Name4-[(4-tert-butylphenyl)methylidene]-2-(4-iodophenyl)-1,3-oxazol-5-one
SMILESCC(C)(C)c1ccc(C=C2N=C(c3ccc(I)cc3)OC2=O)cc1
InChIInChI=1S/C20H18INO2/c1-20(2,3)15-8-4-13(5-9-15)12-17-19(23)24-18(22-17)14-6-10-16(21)11-7-14/h4-12H,1-3H3
InChIKeyQPIQWDGIVNATFQ-UHFFFAOYSA-N
XLogP4.93
TPSA38.66 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500431.27
LogP ≤ 54.93
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

(4Z)-4-[(4-tert-butylphenyl)methylidene]-2-(4-phenylphenyl)-1,3-oxazol-5-one
CID 19665289
4-[(4-bromophenyl)methylidene]-2-(4-tert-butylphenyl)-1,3-oxazol-5-one
CID 3102617
4-[[4-(dimethylamino)phenyl]methylidene]-2-(4-iodophenyl)-1,3-oxazol-5-one
CID 3484612
4-[(Z)-[2-(4-tert-butylphenyl)-5-oxo-1,3-oxazol-4-ylidene]methyl]benzoate
CID 2395365
4-[(E)-[2-(4-tert-butylphenyl)-5-oxo-1,3-oxazol-4-ylidene]methyl]benzoate
CID 2395362
(4Z)-2-(4-tert-butylphenyl)-4-(naphthalen-2-ylmethylidene)-1,3-oxazol-5-one
CID 5286052
4-[(4-tert-butylphenyl)methylidene]-2-(3-methylphenyl)-1,3-oxazol-5-one
CID 3103920
4-[(4-iodophenyl)methylidene]-2-(4-nitrophenyl)-1,3-oxazol-5-one
CID 591356
(4E)-2-(3-iodophenyl)-4-[(4-iodophenyl)methylidene]-1,3-oxazol-5-one
CID 11838092
(4E)-2-(1,3-benzodioxol-5-yl)-4-[(4-tert-butylphenyl)methylidene]-1,3-oxazol-5-one
CID 6087765
(4Z)-2-(4-tert-butylphenyl)-4-[[3-(trifluoromethyl)phenyl]methylidene]-1,3-oxazol-5-one
CID 2302510
3-[4-[(Z)-[2-(4-tert-butylphenyl)-5-oxo-1,3-oxazol-4-ylidene]methyl]-N-methylanilino]propanenitrile
CID 7923124

Frequently Asked Questions

What is the IUPAC name of 4-[(4-tert-butylphenyl)methylidene]-2-(4-iodophenyl)-1,3-oxazol-5-one?
The IUPAC name of 4-[(4-tert-butylphenyl)methylidene]-2-(4-iodophenyl)-1,3-oxazol-5-one (CID 615922) is 4-[(4-tert-butylphenyl)methylidene]-2-(4-iodophenyl)-1,3-oxazol-5-one.
What is the SMILES notation for 4-[(4-tert-butylphenyl)methylidene]-2-(4-iodophenyl)-1,3-oxazol-5-one?
The canonical SMILES for 4-[(4-tert-butylphenyl)methylidene]-2-(4-iodophenyl)-1,3-oxazol-5-one is CC(C)(C)c1ccc(C=C2N=C(c3ccc(I)cc3)OC2=O)cc1.
What is the InChIKey of 4-[(4-tert-butylphenyl)methylidene]-2-(4-iodophenyl)-1,3-oxazol-5-one?
The InChIKey is QPIQWDGIVNATFQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H18INO2/c1-20(2,3)15-8-4-13(5-9-15)12-17-19(23)24-18(22-17)14-6-10-16(21)11-7-14/h4-12H,1-3H3.
What are the key properties of 4-[(4-tert-butylphenyl)methylidene]-2-(4-iodophenyl)-1,3-oxazol-5-one?
4-[(4-tert-butylphenyl)methylidene]-2-(4-iodophenyl)-1,3-oxazol-5-one has a molecular weight of 431.27 g/mol, XLogP of 4.93, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(4-tert-butylphenyl)methylidene]-2-(4-iodophenyl)-1,3-oxazol-5-one is sourced from PubChem (CID 615922), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).