(4Z)-4-[(4-tert-butylphenyl)methylidene]-2-(5-methyl-3-phenyl-1,2-oxazol-4-yl)-1,3-oxazol-5-one

C24H22N2O3 — CID 6372706

IUPAC(4Z)-4-[(4-tert-butylphenyl)methylidene]-2-(5-methyl-3-phenyl-1,2-oxazol-4-yl)-1,3-oxazol-5-one
SMILESCc1onc(-c2ccccc2)c1C1=N/C(=C\c2ccc(C(C)(C)C)cc2)C(=O)O1
InChIInChI=1S/C24H22N2O3/c1-15-20(21(26-29-15)17-8-6-5-7-9-17)22-25-19(23(27)28-22)14-16-10-12-18(13-11-16)24(2,3)4/h5-14H,1-4H3/b19-14-
InChIKeyUPCYTDIQRZROMC-RGEXLXHISA-N
MW386.45 g/mol
LogP5.29
Rot. Bonds3

About (4Z)-4-[(4-tert-butylphenyl)methylidene]-2-(5-methyl-3-phenyl-1,2-oxazol-4-yl)-1,3-oxazol-5-one

(4Z)-4-[(4-tert-butylphenyl)methylidene]-2-(5-methyl-3-phenyl-1,2-oxazol-4-yl)-1,3-oxazol-5-one (PubChem CID 6372706) has the molecular formula C24H22N2O3 and a molecular weight of 386.45 g/mol. Its IUPAC name is (4Z)-4-[(4-tert-butylphenyl)methylidene]-2-(5-methyl-3-phenyl-1,2-oxazol-4-yl)-1,3-oxazol-5-one.

Molecular Properties

Compound Name(4Z)-4-[(4-tert-butylphenyl)methylidene]-2-(5-methyl-3-phenyl-1,2-oxazol-4-yl)-1,3-oxazol-5-one
PubChem CID6372706
Molecular FormulaC24H22N2O3
Molecular Weight386.45 g/mol
Exact Mass386.16
IUPAC Name(4Z)-4-[(4-tert-butylphenyl)methylidene]-2-(5-methyl-3-phenyl-1,2-oxazol-4-yl)-1,3-oxazol-5-one
SMILESCc1onc(-c2ccccc2)c1C1=N/C(=C\c2ccc(C(C)(C)C)cc2)C(=O)O1
InChIInChI=1S/C24H22N2O3/c1-15-20(21(26-29-15)17-8-6-5-7-9-17)22-25-19(23(27)28-22)14-16-10-12-18(13-11-16)24(2,3)4/h5-14H,1-4H3/b19-14-
InChIKeyUPCYTDIQRZROMC-RGEXLXHISA-N
XLogP5.29
TPSA64.69 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500386.45
LogP ≤ 55.29
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

4-benzylidene-2-(5-methyl-3-phenyl-1,2-oxazol-4-yl)-1,3-oxazol-5-one
CID 3942013
(4Z)-4-[(4-tert-butylphenyl)methylidene]-2-(4-phenylphenyl)-1,3-oxazol-5-one
CID 19665289
(4Z)-2-(5-methyl-3-phenyl-1,2-oxazol-4-yl)-4-(thiophen-2-ylmethylidene)-1,3-oxazol-5-one
CID 6152603
(4E)-4-[(2,3-dichlorophenyl)methylidene]-2-(5-methyl-3-phenyl-1,2-oxazol-4-yl)-1,3-oxazol-5-one
CID 6991627
2-(5-methyl-3-phenyl-1,2-oxazol-4-yl)-4-[(2,4,5-trimethoxyphenyl)methylidene]-1,3-oxazol-5-one
CID 4027668
4-[(4-tert-butylphenyl)methylidene]-2-(4-iodophenyl)-1,3-oxazol-5-one
CID 615922
4-[(4-bromophenyl)methylidene]-2-(4-tert-butylphenyl)-1,3-oxazol-5-one
CID 3102617
4-[3-(2-methoxyphenyl)prop-2-enylidene]-2-(5-methyl-3-phenyl-1,2-oxazol-4-yl)-1,3-oxazol-5-one
CID 5017999
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
(4E)-2-phenyl-4-[(4-phenylphenyl)methylidene]-1,3-oxazol-5-one
CID 690059
(4Z)-2-(4-tert-butylphenyl)-4-(naphthalen-2-ylmethylidene)-1,3-oxazol-5-one
CID 5286052

Frequently Asked Questions

What is the IUPAC name of (4Z)-4-[(4-tert-butylphenyl)methylidene]-2-(5-methyl-3-phenyl-1,2-oxazol-4-yl)-1,3-oxazol-5-one?
The IUPAC name of (4Z)-4-[(4-tert-butylphenyl)methylidene]-2-(5-methyl-3-phenyl-1,2-oxazol-4-yl)-1,3-oxazol-5-one (CID 6372706) is (4Z)-4-[(4-tert-butylphenyl)methylidene]-2-(5-methyl-3-phenyl-1,2-oxazol-4-yl)-1,3-oxazol-5-one.
What is the SMILES notation for (4Z)-4-[(4-tert-butylphenyl)methylidene]-2-(5-methyl-3-phenyl-1,2-oxazol-4-yl)-1,3-oxazol-5-one?
The canonical SMILES for (4Z)-4-[(4-tert-butylphenyl)methylidene]-2-(5-methyl-3-phenyl-1,2-oxazol-4-yl)-1,3-oxazol-5-one is Cc1onc(-c2ccccc2)c1C1=N/C(=C\c2ccc(C(C)(C)C)cc2)C(=O)O1.
What is the InChIKey of (4Z)-4-[(4-tert-butylphenyl)methylidene]-2-(5-methyl-3-phenyl-1,2-oxazol-4-yl)-1,3-oxazol-5-one?
The InChIKey is UPCYTDIQRZROMC-RGEXLXHISA-N. The full InChI is InChI=1S/C24H22N2O3/c1-15-20(21(26-29-15)17-8-6-5-7-9-17)22-25-19(23(27)28-22)14-16-10-12-18(13-11-16)24(2,3)4/h5-14H,1-4H3/b19-14-.
What are the key properties of (4Z)-4-[(4-tert-butylphenyl)methylidene]-2-(5-methyl-3-phenyl-1,2-oxazol-4-yl)-1,3-oxazol-5-one?
(4Z)-4-[(4-tert-butylphenyl)methylidene]-2-(5-methyl-3-phenyl-1,2-oxazol-4-yl)-1,3-oxazol-5-one has a molecular weight of 386.45 g/mol, XLogP of 5.29, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (4Z)-4-[(4-tert-butylphenyl)methylidene]-2-(5-methyl-3-phenyl-1,2-oxazol-4-yl)-1,3-oxazol-5-one is sourced from PubChem (CID 6372706), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).