4-oxo-4-[3-(5-phenyl-1,3,4-oxadiazol-2-yl)anilino]butanoic acid

C18H15N3O4 — CID 888626

IUPAC4-oxo-4-[3-(5-phenyl-1,3,4-oxadiazol-2-yl)anilino]butanoic acid
SMILESO=C(O)CCC(=O)Nc1cccc(-c2nnc(-c3ccccc3)o2)c1
InChIInChI=1S/C18H15N3O4/c22-15(9-10-16(23)24)19-14-8-4-7-13(11-14)18-21-20-17(25-18)12-5-2-1-3-6-12/h1-8,11H,9-10H2,(H,19,22)(H,23,24)
InChIKeyWSPMKJFUPPTOCO-UHFFFAOYSA-N
MW337.34 g/mol
LogP3.21
Rot. Bonds6

About 4-oxo-4-[3-(5-phenyl-1,3,4-oxadiazol-2-yl)anilino]butanoic acid

4-oxo-4-[3-(5-phenyl-1,3,4-oxadiazol-2-yl)anilino]butanoic acid (PubChem CID 888626) has the molecular formula C18H15N3O4 and a molecular weight of 337.34 g/mol. Its IUPAC name is 4-oxo-4-[3-(5-phenyl-1,3,4-oxadiazol-2-yl)anilino]butanoic acid.

Molecular Properties

Compound Name4-oxo-4-[3-(5-phenyl-1,3,4-oxadiazol-2-yl)anilino]butanoic acid
PubChem CID888626
Molecular FormulaC18H15N3O4
Molecular Weight337.34 g/mol
Exact Mass337.11
IUPAC Name4-oxo-4-[3-(5-phenyl-1,3,4-oxadiazol-2-yl)anilino]butanoic acid
SMILESO=C(O)CCC(=O)Nc1cccc(-c2nnc(-c3ccccc3)o2)c1
InChIInChI=1S/C18H15N3O4/c22-15(9-10-16(23)24)19-14-8-4-7-13(11-14)18-21-20-17(25-18)12-5-2-1-3-6-12/h1-8,11H,9-10H2,(H,19,22)(H,23,24)
InChIKeyWSPMKJFUPPTOCO-UHFFFAOYSA-N
XLogP3.21
TPSA105.32 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500337.34
LogP ≤ 53.21
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 4-oxo-4-[3-(5-phenyl-1,3,4-oxadiazol-2-yl)anilino]butanoic acid?
The IUPAC name of 4-oxo-4-[3-(5-phenyl-1,3,4-oxadiazol-2-yl)anilino]butanoic acid (CID 888626) is 4-oxo-4-[3-(5-phenyl-1,3,4-oxadiazol-2-yl)anilino]butanoic acid.
What is the SMILES notation for 4-oxo-4-[3-(5-phenyl-1,3,4-oxadiazol-2-yl)anilino]butanoic acid?
The canonical SMILES for 4-oxo-4-[3-(5-phenyl-1,3,4-oxadiazol-2-yl)anilino]butanoic acid is O=C(O)CCC(=O)Nc1cccc(-c2nnc(-c3ccccc3)o2)c1.
What is the InChIKey of 4-oxo-4-[3-(5-phenyl-1,3,4-oxadiazol-2-yl)anilino]butanoic acid?
The InChIKey is WSPMKJFUPPTOCO-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H15N3O4/c22-15(9-10-16(23)24)19-14-8-4-7-13(11-14)18-21-20-17(25-18)12-5-2-1-3-6-12/h1-8,11H,9-10H2,(H,19,22)(H,23,24).
What are the key properties of 4-oxo-4-[3-(5-phenyl-1,3,4-oxadiazol-2-yl)anilino]butanoic acid?
4-oxo-4-[3-(5-phenyl-1,3,4-oxadiazol-2-yl)anilino]butanoic acid has a molecular weight of 337.34 g/mol, XLogP of 3.21, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-oxo-4-[3-(5-phenyl-1,3,4-oxadiazol-2-yl)anilino]butanoic acid is sourced from PubChem (CID 888626), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).