4-[2-[5-(4-tert-butylphenyl)-1,3,4-oxadiazol-2-yl]anilino]-4-oxobut-2-enoic acid

C22H21N3O4 — CID 2799982

IUPAC4-[2-[5-(4-tert-butylphenyl)-1,3,4-oxadiazol-2-yl]anilino]-4-oxobut-2-enoic acid
SMILESCC(C)(C)c1ccc(-c2nnc(-c3ccccc3NC(=O)C=CC(=O)O)o2)cc1
InChIInChI=1S/C22H21N3O4/c1-22(2,3)15-10-8-14(9-11-15)20-24-25-21(29-20)16-6-4-5-7-17(16)23-18(26)12-13-19(27)28/h4-13H,1-3H3,(H,23,26)(H,27,28)
InChIKeyJUGJPQGAUQYILL-UHFFFAOYSA-N
MW391.43 g/mol
LogP4.28
Rot. Bonds5

About 4-[2-[5-(4-tert-butylphenyl)-1,3,4-oxadiazol-2-yl]anilino]-4-oxobut-2-enoic acid

4-[2-[5-(4-tert-butylphenyl)-1,3,4-oxadiazol-2-yl]anilino]-4-oxobut-2-enoic acid (PubChem CID 2799982) has the molecular formula C22H21N3O4 and a molecular weight of 391.43 g/mol. Its IUPAC name is 4-[2-[5-(4-tert-butylphenyl)-1,3,4-oxadiazol-2-yl]anilino]-4-oxobut-2-enoic acid.

Molecular Properties

Compound Name4-[2-[5-(4-tert-butylphenyl)-1,3,4-oxadiazol-2-yl]anilino]-4-oxobut-2-enoic acid
PubChem CID2799982
Molecular FormulaC22H21N3O4
Molecular Weight391.43 g/mol
Exact Mass391.15
IUPAC Name4-[2-[5-(4-tert-butylphenyl)-1,3,4-oxadiazol-2-yl]anilino]-4-oxobut-2-enoic acid
SMILESCC(C)(C)c1ccc(-c2nnc(-c3ccccc3NC(=O)C=CC(=O)O)o2)cc1
InChIInChI=1S/C22H21N3O4/c1-22(2,3)15-10-8-14(9-11-15)20-24-25-21(29-20)16-6-4-5-7-17(16)23-18(26)12-13-19(27)28/h4-13H,1-3H3,(H,23,26)(H,27,28)
InChIKeyJUGJPQGAUQYILL-UHFFFAOYSA-N
XLogP4.28
TPSA105.32 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500391.43
LogP ≤ 54.28
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 4-[2-[5-(4-tert-butylphenyl)-1,3,4-oxadiazol-2-yl]anilino]-4-oxobut-2-enoic acid?
The IUPAC name of 4-[2-[5-(4-tert-butylphenyl)-1,3,4-oxadiazol-2-yl]anilino]-4-oxobut-2-enoic acid (CID 2799982) is 4-[2-[5-(4-tert-butylphenyl)-1,3,4-oxadiazol-2-yl]anilino]-4-oxobut-2-enoic acid.
What is the SMILES notation for 4-[2-[5-(4-tert-butylphenyl)-1,3,4-oxadiazol-2-yl]anilino]-4-oxobut-2-enoic acid?
The canonical SMILES for 4-[2-[5-(4-tert-butylphenyl)-1,3,4-oxadiazol-2-yl]anilino]-4-oxobut-2-enoic acid is CC(C)(C)c1ccc(-c2nnc(-c3ccccc3NC(=O)C=CC(=O)O)o2)cc1.
What is the InChIKey of 4-[2-[5-(4-tert-butylphenyl)-1,3,4-oxadiazol-2-yl]anilino]-4-oxobut-2-enoic acid?
The InChIKey is JUGJPQGAUQYILL-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H21N3O4/c1-22(2,3)15-10-8-14(9-11-15)20-24-25-21(29-20)16-6-4-5-7-17(16)23-18(26)12-13-19(27)28/h4-13H,1-3H3,(H,23,26)(H,27,28).
What are the key properties of 4-[2-[5-(4-tert-butylphenyl)-1,3,4-oxadiazol-2-yl]anilino]-4-oxobut-2-enoic acid?
4-[2-[5-(4-tert-butylphenyl)-1,3,4-oxadiazol-2-yl]anilino]-4-oxobut-2-enoic acid has a molecular weight of 391.43 g/mol, XLogP of 4.28, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[2-[5-(4-tert-butylphenyl)-1,3,4-oxadiazol-2-yl]anilino]-4-oxobut-2-enoic acid is sourced from PubChem (CID 2799982), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).