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

C21H19NO4 — CID 2395363

IUPAC4-[(E)-[2-(4-tert-butylphenyl)-5-oxo-1,3-oxazol-4-ylidene]methyl]benzoic acid
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)/b17-12+
InChIKeyRREMZUKAHJITRP-SFQUDFHCSA-N
MW349.39 g/mol
LogP4.03
Rot. Bonds3

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

4-[(E)-[2-(4-tert-butylphenyl)-5-oxo-1,3-oxazol-4-ylidene]methyl]benzoic acid (PubChem CID 2395363) has the molecular formula C21H19NO4 and a molecular weight of 349.39 g/mol. Its IUPAC name is 4-[(E)-[2-(4-tert-butylphenyl)-5-oxo-1,3-oxazol-4-ylidene]methyl]benzoic acid.

Molecular Properties

Compound Name4-[(E)-[2-(4-tert-butylphenyl)-5-oxo-1,3-oxazol-4-ylidene]methyl]benzoic acid
PubChem CID2395363
Molecular FormulaC21H19NO4
Molecular Weight349.39 g/mol
Exact Mass349.13
IUPAC Name4-[(E)-[2-(4-tert-butylphenyl)-5-oxo-1,3-oxazol-4-ylidene]methyl]benzoic acid
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)/b17-12+
InChIKeyRREMZUKAHJITRP-SFQUDFHCSA-N
XLogP4.03
TPSA75.96 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500349.39
LogP ≤ 54.03
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze 4-[(E)-[2-(4-tert-butylphenyl)-5-oxo-1,3-oxazol-4-ylidene]methyl]benzoic acid with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 4-[(E)-[2-(4-tert-butylphenyl)-5-oxo-1,3-oxazol-4-ylidene]methyl]benzoic acid?
The IUPAC name of 4-[(E)-[2-(4-tert-butylphenyl)-5-oxo-1,3-oxazol-4-ylidene]methyl]benzoic acid (CID 2395363) is 4-[(E)-[2-(4-tert-butylphenyl)-5-oxo-1,3-oxazol-4-ylidene]methyl]benzoic acid.
What is the SMILES notation for 4-[(E)-[2-(4-tert-butylphenyl)-5-oxo-1,3-oxazol-4-ylidene]methyl]benzoic acid?
The canonical SMILES for 4-[(E)-[2-(4-tert-butylphenyl)-5-oxo-1,3-oxazol-4-ylidene]methyl]benzoic acid 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]benzoic acid?
The InChIKey is RREMZUKAHJITRP-SFQUDFHCSA-N. 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)/b17-12+.
What are the key properties of 4-[(E)-[2-(4-tert-butylphenyl)-5-oxo-1,3-oxazol-4-ylidene]methyl]benzoic acid?
4-[(E)-[2-(4-tert-butylphenyl)-5-oxo-1,3-oxazol-4-ylidene]methyl]benzoic acid has a molecular weight of 349.39 g/mol, XLogP of 4.03, 3 rotatable bonds, 1 hydrogen bond donors, and 4 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]benzoic acid is sourced from PubChem (CID 2395363), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).