4-[5-[4-(3-iminobutanoylamino)phenyl]-1,3,4-oxadiazol-2-yl]benzoic acid

C19H16N4O4 — CID 143556843

IUPAC4-[5-[4-(3-iminobutanoylamino)phenyl]-1,3,4-oxadiazol-2-yl]benzoic acid
SMILES[H]/N=C(\C)CC(=O)Nc1ccc(-c2nnc(-c3ccc(C(=O)O)cc3)o2)cc1
InChIInChI=1S/C19H16N4O4/c1-11(20)10-16(24)21-15-8-6-13(7-9-15)18-23-22-17(27-18)12-2-4-14(5-3-12)19(25)26/h2-9,20H,10H2,1H3,(H,21,24)(H,25,26)/b20-11+
InChIKeyQHZUJDJWEIGBJK-RGVLZGJSSA-N
MW364.36 g/mol
LogP3.47
Rot. Bonds6

About 4-[5-[4-(3-iminobutanoylamino)phenyl]-1,3,4-oxadiazol-2-yl]benzoic acid

4-[5-[4-(3-iminobutanoylamino)phenyl]-1,3,4-oxadiazol-2-yl]benzoic acid (PubChem CID 143556843) has the molecular formula C19H16N4O4 and a molecular weight of 364.36 g/mol. Its IUPAC name is 4-[5-[4-(3-iminobutanoylamino)phenyl]-1,3,4-oxadiazol-2-yl]benzoic acid.

Molecular Properties

Compound Name4-[5-[4-(3-iminobutanoylamino)phenyl]-1,3,4-oxadiazol-2-yl]benzoic acid
PubChem CID143556843
Molecular FormulaC19H16N4O4
Molecular Weight364.36 g/mol
Exact Mass364.12
IUPAC Name4-[5-[4-(3-iminobutanoylamino)phenyl]-1,3,4-oxadiazol-2-yl]benzoic acid
SMILES[H]/N=C(\C)CC(=O)Nc1ccc(-c2nnc(-c3ccc(C(=O)O)cc3)o2)cc1
InChIInChI=1S/C19H16N4O4/c1-11(20)10-16(24)21-15-8-6-13(7-9-15)18-23-22-17(27-18)12-2-4-14(5-3-12)19(25)26/h2-9,20H,10H2,1H3,(H,21,24)(H,25,26)/b20-11+
InChIKeyQHZUJDJWEIGBJK-RGVLZGJSSA-N
XLogP3.47
TPSA129.17 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500364.36
LogP ≤ 53.47
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}

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Related Compounds

N-[4-(5-phenyl-1,3,4-oxadiazol-2-yl)phenyl]propanamide
CID 661234
3-methyl-N-[4-[5-[4-(3-methylbutanoylamino)phenyl]-1,3,4-oxadiazol-2-yl]phenyl]butanamide
CID 132809718
4-[[2-[(5-pyridin-4-yl-1,3,4-oxadiazol-2-yl)sulfanyl]acetyl]amino]benzoic acid
CID 134066941
2-amino-N-[4-(5-methyl-1,3,4-oxadiazol-2-yl)phenyl]acetamide
CID 164831396
methyl 4-[5-[4-(dodecanoylamino)phenyl]-1,3,4-oxadiazol-2-yl]benzoate
CID 100913695
N-[4-(5-methyl-1,3,4-oxadiazol-2-yl)phenyl]-2-phenylacetamide
CID 110725539
N-(4-ethanimidoylphenyl)-3-oxobutanamide
CID 143740550
4-[5-(2,2-dimethylpropyl)-1,3,4-oxadiazol-2-yl]benzoic acid
CID 55184922
N-[4-(phenylcarbamoylamino)phenyl]-4-(5-phenyl-1,3,4-oxadiazol-2-yl)benzamide
CID 24676924
N-(4-acetylphenyl)-2-[[5-[4-(methanesulfonamido)phenyl]-1,3,4-oxadiazol-2-yl]sulfanyl]acetamide
CID 3305415
4-[5-(3-chloro-4-methylphenyl)-1,3,4-oxadiazol-2-yl]benzoic acid
CID 126755771
N-[4-(5-phenyl-1,3,4-oxadiazol-2-yl)phenyl]-4-phosphanylbenzamide
CID 170150882

Frequently Asked Questions

What is the IUPAC name of 4-[5-[4-(3-iminobutanoylamino)phenyl]-1,3,4-oxadiazol-2-yl]benzoic acid?
The IUPAC name of 4-[5-[4-(3-iminobutanoylamino)phenyl]-1,3,4-oxadiazol-2-yl]benzoic acid (CID 143556843) is 4-[5-[4-(3-iminobutanoylamino)phenyl]-1,3,4-oxadiazol-2-yl]benzoic acid.
What is the SMILES notation for 4-[5-[4-(3-iminobutanoylamino)phenyl]-1,3,4-oxadiazol-2-yl]benzoic acid?
The canonical SMILES for 4-[5-[4-(3-iminobutanoylamino)phenyl]-1,3,4-oxadiazol-2-yl]benzoic acid is [H]/N=C(\C)CC(=O)Nc1ccc(-c2nnc(-c3ccc(C(=O)O)cc3)o2)cc1.
What is the InChIKey of 4-[5-[4-(3-iminobutanoylamino)phenyl]-1,3,4-oxadiazol-2-yl]benzoic acid?
The InChIKey is QHZUJDJWEIGBJK-RGVLZGJSSA-N. The full InChI is InChI=1S/C19H16N4O4/c1-11(20)10-16(24)21-15-8-6-13(7-9-15)18-23-22-17(27-18)12-2-4-14(5-3-12)19(25)26/h2-9,20H,10H2,1H3,(H,21,24)(H,25,26)/b20-11+.
What are the key properties of 4-[5-[4-(3-iminobutanoylamino)phenyl]-1,3,4-oxadiazol-2-yl]benzoic acid?
4-[5-[4-(3-iminobutanoylamino)phenyl]-1,3,4-oxadiazol-2-yl]benzoic acid has a molecular weight of 364.36 g/mol, XLogP of 3.47, 6 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[5-[4-(3-iminobutanoylamino)phenyl]-1,3,4-oxadiazol-2-yl]benzoic acid is sourced from PubChem (CID 143556843), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).