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

C21H21NO2 — CID 3103920

IUPAC4-[(4-tert-butylphenyl)methylidene]-2-(3-methylphenyl)-1,3-oxazol-5-one
SMILESCc1cccc(C2=NC(=Cc3ccc(C(C)(C)C)cc3)C(=O)O2)c1
InChIInChI=1S/C21H21NO2/c1-14-6-5-7-16(12-14)19-22-18(20(23)24-19)13-15-8-10-17(11-9-15)21(2,3)4/h5-13H,1-4H3
InChIKeyCPZDILNJKAZQRC-UHFFFAOYSA-N
MW319.40 g/mol
LogP4.64
Rot. Bonds2

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

4-[(4-tert-butylphenyl)methylidene]-2-(3-methylphenyl)-1,3-oxazol-5-one (PubChem CID 3103920) has the molecular formula C21H21NO2 and a molecular weight of 319.40 g/mol. Its IUPAC name is 4-[(4-tert-butylphenyl)methylidene]-2-(3-methylphenyl)-1,3-oxazol-5-one.

Molecular Properties

Compound Name4-[(4-tert-butylphenyl)methylidene]-2-(3-methylphenyl)-1,3-oxazol-5-one
PubChem CID3103920
Molecular FormulaC21H21NO2
Molecular Weight319.40 g/mol
Exact Mass319.16
IUPAC Name4-[(4-tert-butylphenyl)methylidene]-2-(3-methylphenyl)-1,3-oxazol-5-one
SMILESCc1cccc(C2=NC(=Cc3ccc(C(C)(C)C)cc3)C(=O)O2)c1
InChIInChI=1S/C21H21NO2/c1-14-6-5-7-16(12-14)19-22-18(20(23)24-19)13-15-8-10-17(11-9-15)21(2,3)4/h5-13H,1-4H3
InChIKeyCPZDILNJKAZQRC-UHFFFAOYSA-N
XLogP4.64
TPSA38.66 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500319.40
LogP ≤ 54.64
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

(4Z)-2-(3-methylphenyl)-4-[(4-methylphenyl)methylidene]-1,3-oxazol-5-one
CID 683749
(4E)-4-[(4-ethylphenyl)methylidene]-2-(3-methylphenyl)-1,3-oxazol-5-one
CID 108936191
(4Z)-4-[(4-tert-butylphenyl)methylidene]-2-(4-phenylphenyl)-1,3-oxazol-5-one
CID 19665289
(4E)-2-(3-methylphenyl)-4-[(4-propan-2-yloxyphenyl)methylidene]-1,3-oxazol-5-one
CID 108937069
(4Z)-4-[(3-chlorophenyl)methylidene]-2-(3-methylphenyl)-1,3-oxazol-5-one
CID 2689805
(4E)-4-[(3-fluorophenyl)methylidene]-2-(3-methylphenyl)-1,3-oxazol-5-one
CID 2203830
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
(4Z)-4-[(4-methoxy-3-methylphenyl)methylidene]-2-(3-methylphenyl)-1,3-oxazol-5-one
CID 24586778
(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
(4Z)-2-(3-iodophenyl)-4-[(3-methylphenyl)methylidene]-1,3-oxazol-5-one
CID 1270634

Frequently Asked Questions

What is the IUPAC name of 4-[(4-tert-butylphenyl)methylidene]-2-(3-methylphenyl)-1,3-oxazol-5-one?
The IUPAC name of 4-[(4-tert-butylphenyl)methylidene]-2-(3-methylphenyl)-1,3-oxazol-5-one (CID 3103920) is 4-[(4-tert-butylphenyl)methylidene]-2-(3-methylphenyl)-1,3-oxazol-5-one.
What is the SMILES notation for 4-[(4-tert-butylphenyl)methylidene]-2-(3-methylphenyl)-1,3-oxazol-5-one?
The canonical SMILES for 4-[(4-tert-butylphenyl)methylidene]-2-(3-methylphenyl)-1,3-oxazol-5-one is Cc1cccc(C2=NC(=Cc3ccc(C(C)(C)C)cc3)C(=O)O2)c1.
What is the InChIKey of 4-[(4-tert-butylphenyl)methylidene]-2-(3-methylphenyl)-1,3-oxazol-5-one?
The InChIKey is CPZDILNJKAZQRC-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H21NO2/c1-14-6-5-7-16(12-14)19-22-18(20(23)24-19)13-15-8-10-17(11-9-15)21(2,3)4/h5-13H,1-4H3.
What are the key properties of 4-[(4-tert-butylphenyl)methylidene]-2-(3-methylphenyl)-1,3-oxazol-5-one?
4-[(4-tert-butylphenyl)methylidene]-2-(3-methylphenyl)-1,3-oxazol-5-one has a molecular weight of 319.40 g/mol, XLogP of 4.64, 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-(3-methylphenyl)-1,3-oxazol-5-one is sourced from PubChem (CID 3103920), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).