4-[(E)-[2-(4-tert-butylphenyl)-5-oxo-1,3-oxazol-4-ylidene]methyl]benzoate

C21H18NO4- — CID 2395362

IUPAC4-[(E)-[2-(4-tert-butylphenyl)-5-oxo-1,3-oxazol-4-ylidene]methyl]benzoate
SMILESCC(C)(C)c1ccc(C2=N/C(=C/c3ccc(C(=O)[O-])cc3)C(=O)O2)cc1
InChIInChI=1S/C21H19NO4/c1-21(2,3)16-10-8-14(9-11-16)18-22-17(20(25)26-18)12-13-4-6-15(7-5-13)19(23)24/h4-12H,1-3H3,(H,23,24)/p-1/b17-12+
InChIKeyRREMZUKAHJITRP-SFQUDFHCSA-M
MW348.38 g/mol
LogP2.69
Rot. Bonds3

About 4-[(E)-[2-(4-tert-butylphenyl)-5-oxo-1,3-oxazol-4-ylidene]methyl]benzoate

4-[(E)-[2-(4-tert-butylphenyl)-5-oxo-1,3-oxazol-4-ylidene]methyl]benzoate (PubChem CID 2395362) has the molecular formula C21H18NO4- and a molecular weight of 348.38 g/mol. Its IUPAC name is 4-[(E)-[2-(4-tert-butylphenyl)-5-oxo-1,3-oxazol-4-ylidene]methyl]benzoate.

Molecular Properties

Compound Name4-[(E)-[2-(4-tert-butylphenyl)-5-oxo-1,3-oxazol-4-ylidene]methyl]benzoate
PubChem CID2395362
Molecular FormulaC21H18NO4-
Molecular Weight348.38 g/mol
Exact Mass348.12
IUPAC Name4-[(E)-[2-(4-tert-butylphenyl)-5-oxo-1,3-oxazol-4-ylidene]methyl]benzoate
SMILESCC(C)(C)c1ccc(C2=N/C(=C/c3ccc(C(=O)[O-])cc3)C(=O)O2)cc1
InChIInChI=1S/C21H19NO4/c1-21(2,3)16-10-8-14(9-11-16)18-22-17(20(25)26-18)12-13-4-6-15(7-5-13)19(23)24/h4-12H,1-3H3,(H,23,24)/p-1/b17-12+
InChIKeyRREMZUKAHJITRP-SFQUDFHCSA-M
XLogP2.69
TPSA78.79 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500348.38
LogP ≤ 52.69
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-[(Z)-[2-(4-tert-butylphenyl)-5-oxo-1,3-oxazol-4-ylidene]methyl]benzoate
CID 2395365
(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-tert-butylphenyl)methylidene]-2-(4-iodophenyl)-1,3-oxazol-5-one
CID 615922
4-[(Z)-[2-(4-ethoxyphenyl)-5-oxo-1,3-oxazol-4-ylidene]methyl]benzoate
CID 9313498
4-[(E)-[5-oxo-2-(4-phenylphenyl)-1,3-oxazol-4-ylidene]methyl]benzoic acid
CID 2480120
(4Z)-2-(4-tert-butylphenyl)-4-(naphthalen-2-ylmethylidene)-1,3-oxazol-5-one
CID 5286052
[2-acetyloxy-4-[(Z)-[2-(4-tert-butylphenyl)-5-oxo-1,3-oxazol-4-ylidene]methyl]phenyl] acetate
CID 1098800
4-[(4-tert-butylphenyl)methylidene]-2-(3-methylphenyl)-1,3-oxazol-5-one
CID 3103920
4-[(E)-[2-(2-methoxyphenyl)-5-oxo-1,3-oxazol-4-ylidene]methyl]benzoate
CID 6924900
(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

Frequently Asked Questions

What is the IUPAC name of 4-[(E)-[2-(4-tert-butylphenyl)-5-oxo-1,3-oxazol-4-ylidene]methyl]benzoate?
The IUPAC name of 4-[(E)-[2-(4-tert-butylphenyl)-5-oxo-1,3-oxazol-4-ylidene]methyl]benzoate (CID 2395362) is 4-[(E)-[2-(4-tert-butylphenyl)-5-oxo-1,3-oxazol-4-ylidene]methyl]benzoate.
What is the SMILES notation for 4-[(E)-[2-(4-tert-butylphenyl)-5-oxo-1,3-oxazol-4-ylidene]methyl]benzoate?
The canonical SMILES for 4-[(E)-[2-(4-tert-butylphenyl)-5-oxo-1,3-oxazol-4-ylidene]methyl]benzoate is CC(C)(C)c1ccc(C2=N/C(=C/c3ccc(C(=O)[O-])cc3)C(=O)O2)cc1.
What is the InChIKey of 4-[(E)-[2-(4-tert-butylphenyl)-5-oxo-1,3-oxazol-4-ylidene]methyl]benzoate?
The InChIKey is RREMZUKAHJITRP-SFQUDFHCSA-M. The full InChI is InChI=1S/C21H19NO4/c1-21(2,3)16-10-8-14(9-11-16)18-22-17(20(25)26-18)12-13-4-6-15(7-5-13)19(23)24/h4-12H,1-3H3,(H,23,24)/p-1/b17-12+.
What are the key properties of 4-[(E)-[2-(4-tert-butylphenyl)-5-oxo-1,3-oxazol-4-ylidene]methyl]benzoate?
4-[(E)-[2-(4-tert-butylphenyl)-5-oxo-1,3-oxazol-4-ylidene]methyl]benzoate has a molecular weight of 348.38 g/mol, XLogP of 2.69, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(E)-[2-(4-tert-butylphenyl)-5-oxo-1,3-oxazol-4-ylidene]methyl]benzoate is sourced from PubChem (CID 2395362), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).