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

C22H23N3O4 — CID 2799990

IUPAC4-[2-[5-(4-tert-butylphenyl)-1,3,4-oxadiazol-2-yl]anilino]-4-oxobutanoic acid
SMILESCC(C)(C)c1ccc(-c2nnc(-c3ccccc3NC(=O)CCC(=O)O)o2)cc1
InChIInChI=1S/C22H23N3O4/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/h4-11H,12-13H2,1-3H3,(H,23,26)(H,27,28)
InChIKeyFDWCELGTGQQMBN-UHFFFAOYSA-N
MW393.44 g/mol
LogP4.50
Rot. Bonds6

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

4-[2-[5-(4-tert-butylphenyl)-1,3,4-oxadiazol-2-yl]anilino]-4-oxobutanoic acid (PubChem CID 2799990) has the molecular formula C22H23N3O4 and a molecular weight of 393.44 g/mol. Its IUPAC name is 4-[2-[5-(4-tert-butylphenyl)-1,3,4-oxadiazol-2-yl]anilino]-4-oxobutanoic acid.

Molecular Properties

Compound Name4-[2-[5-(4-tert-butylphenyl)-1,3,4-oxadiazol-2-yl]anilino]-4-oxobutanoic acid
PubChem CID2799990
Molecular FormulaC22H23N3O4
Molecular Weight393.44 g/mol
Exact Mass393.17
IUPAC Name4-[2-[5-(4-tert-butylphenyl)-1,3,4-oxadiazol-2-yl]anilino]-4-oxobutanoic acid
SMILESCC(C)(C)c1ccc(-c2nnc(-c3ccccc3NC(=O)CCC(=O)O)o2)cc1
InChIInChI=1S/C22H23N3O4/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/h4-11H,12-13H2,1-3H3,(H,23,26)(H,27,28)
InChIKeyFDWCELGTGQQMBN-UHFFFAOYSA-N
XLogP4.50
TPSA105.32 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500393.44
LogP ≤ 54.50
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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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-oxobutanoic acid?
The IUPAC name of 4-[2-[5-(4-tert-butylphenyl)-1,3,4-oxadiazol-2-yl]anilino]-4-oxobutanoic acid (CID 2799990) is 4-[2-[5-(4-tert-butylphenyl)-1,3,4-oxadiazol-2-yl]anilino]-4-oxobutanoic acid.
What is the SMILES notation for 4-[2-[5-(4-tert-butylphenyl)-1,3,4-oxadiazol-2-yl]anilino]-4-oxobutanoic acid?
The canonical SMILES for 4-[2-[5-(4-tert-butylphenyl)-1,3,4-oxadiazol-2-yl]anilino]-4-oxobutanoic acid is CC(C)(C)c1ccc(-c2nnc(-c3ccccc3NC(=O)CCC(=O)O)o2)cc1.
What is the InChIKey of 4-[2-[5-(4-tert-butylphenyl)-1,3,4-oxadiazol-2-yl]anilino]-4-oxobutanoic acid?
The InChIKey is FDWCELGTGQQMBN-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H23N3O4/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/h4-11H,12-13H2,1-3H3,(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-oxobutanoic acid?
4-[2-[5-(4-tert-butylphenyl)-1,3,4-oxadiazol-2-yl]anilino]-4-oxobutanoic acid has a molecular weight of 393.44 g/mol, XLogP of 4.50, 6 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-oxobutanoic acid is sourced from PubChem (CID 2799990), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).