4-[4-[3-(3,4-dimethoxyphenyl)-1,2,4-oxadiazol-5-yl]butanoylamino]benzoic acid

C21H21N3O6 — CID 46263757

IUPAC4-[4-[3-(3,4-dimethoxyphenyl)-1,2,4-oxadiazol-5-yl]butanoylamino]benzoic acid
SMILESCOc1ccc(-c2noc(CCCC(=O)Nc3ccc(C(=O)O)cc3)n2)cc1OC
InChIInChI=1S/C21H21N3O6/c1-28-16-11-8-14(12-17(16)29-2)20-23-19(30-24-20)5-3-4-18(25)22-15-9-6-13(7-10-15)21(26)27/h6-12H,3-5H2,1-2H3,(H,22,25)(H,26,27)
InChIKeyPLKGPXQTMBGSDG-UHFFFAOYSA-N
MW411.41 g/mol
LogP3.41
Rot. Bonds9

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

4-[4-[3-(3,4-dimethoxyphenyl)-1,2,4-oxadiazol-5-yl]butanoylamino]benzoic acid (PubChem CID 46263757) has the molecular formula C21H21N3O6 and a molecular weight of 411.41 g/mol. Its IUPAC name is 4-[4-[3-(3,4-dimethoxyphenyl)-1,2,4-oxadiazol-5-yl]butanoylamino]benzoic acid.

Molecular Properties

Compound Name4-[4-[3-(3,4-dimethoxyphenyl)-1,2,4-oxadiazol-5-yl]butanoylamino]benzoic acid
PubChem CID46263757
Molecular FormulaC21H21N3O6
Molecular Weight411.41 g/mol
Exact Mass411.14
IUPAC Name4-[4-[3-(3,4-dimethoxyphenyl)-1,2,4-oxadiazol-5-yl]butanoylamino]benzoic acid
SMILESCOc1ccc(-c2noc(CCCC(=O)Nc3ccc(C(=O)O)cc3)n2)cc1OC
InChIInChI=1S/C21H21N3O6/c1-28-16-11-8-14(12-17(16)29-2)20-23-19(30-24-20)5-3-4-18(25)22-15-9-6-13(7-10-15)21(26)27/h6-12H,3-5H2,1-2H3,(H,22,25)(H,26,27)
InChIKeyPLKGPXQTMBGSDG-UHFFFAOYSA-N
XLogP3.41
TPSA123.78 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500411.41
LogP ≤ 53.41
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Related Compounds

4-[3-(3,4-dimethoxyphenyl)-1,2,4-oxadiazol-5-yl]-N-(4-hydroxyphenyl)butanamide
CID 46263763
4-[3-(3,4-dimethoxyphenyl)-1,2,4-oxadiazol-5-yl]-N-(3,5-dimethylphenyl)butanamide
CID 46263765
4-[3-(3-ethoxy-4-methoxyphenyl)-1,2,4-oxadiazol-5-yl]-N-(4-fluorophenyl)butanamide
CID 2985774
4-[4-[3-(2-methoxyphenyl)-1,2,4-oxadiazol-5-yl]butanoylamino]benzoic acid
CID 17234719
N-(4-chlorophenyl)-4-[3-(4-ethoxy-3-methoxyphenyl)-1,2,4-oxadiazol-5-yl]butanamide
CID 3161763
N-(3-chloro-4-methoxyphenyl)-3-[3-(3,4-dimethoxyphenyl)-1,2,4-oxadiazol-5-yl]propanamide
CID 9083038
N-(3-chloro-4-methylphenyl)-3-[3-(3,4-dimethoxyphenyl)-1,2,4-oxadiazol-5-yl]propanamide
CID 26688026
ethyl 4-[4-[3-(3,4,5-trimethoxyphenyl)-1,2,4-oxadiazol-5-yl]butanoylamino]benzoate
CID 2978846
4-[3-(3,4-dimethoxyphenyl)-1,2,4-oxadiazol-5-yl]-N-(2-methoxyethyl)butanamide
CID 2031380
3-[3-(4-ethoxy-3-methoxyphenyl)-1,2,4-oxadiazol-5-yl]-N-phenylpropanamide
CID 2989774
4-[3-(3-methylphenyl)-1,2,4-oxadiazol-5-yl]-N-phenylbutanamide
CID 17101291
N-(4-ethoxyphenyl)-3-[3-(3-methoxy-4-phenylmethoxyphenyl)-1,2,4-oxadiazol-5-yl]propanamide
CID 17354704

Frequently Asked Questions

What is the IUPAC name of 4-[4-[3-(3,4-dimethoxyphenyl)-1,2,4-oxadiazol-5-yl]butanoylamino]benzoic acid?
The IUPAC name of 4-[4-[3-(3,4-dimethoxyphenyl)-1,2,4-oxadiazol-5-yl]butanoylamino]benzoic acid (CID 46263757) is 4-[4-[3-(3,4-dimethoxyphenyl)-1,2,4-oxadiazol-5-yl]butanoylamino]benzoic acid.
What is the SMILES notation for 4-[4-[3-(3,4-dimethoxyphenyl)-1,2,4-oxadiazol-5-yl]butanoylamino]benzoic acid?
The canonical SMILES for 4-[4-[3-(3,4-dimethoxyphenyl)-1,2,4-oxadiazol-5-yl]butanoylamino]benzoic acid is COc1ccc(-c2noc(CCCC(=O)Nc3ccc(C(=O)O)cc3)n2)cc1OC.
What is the InChIKey of 4-[4-[3-(3,4-dimethoxyphenyl)-1,2,4-oxadiazol-5-yl]butanoylamino]benzoic acid?
The InChIKey is PLKGPXQTMBGSDG-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H21N3O6/c1-28-16-11-8-14(12-17(16)29-2)20-23-19(30-24-20)5-3-4-18(25)22-15-9-6-13(7-10-15)21(26)27/h6-12H,3-5H2,1-2H3,(H,22,25)(H,26,27).
What are the key properties of 4-[4-[3-(3,4-dimethoxyphenyl)-1,2,4-oxadiazol-5-yl]butanoylamino]benzoic acid?
4-[4-[3-(3,4-dimethoxyphenyl)-1,2,4-oxadiazol-5-yl]butanoylamino]benzoic acid has a molecular weight of 411.41 g/mol, XLogP of 3.41, 9 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[4-[3-(3,4-dimethoxyphenyl)-1,2,4-oxadiazol-5-yl]butanoylamino]benzoic acid is sourced from PubChem (CID 46263757), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).