4-[4-[3-(3-chloro-4-propan-2-yloxyphenyl)-1,2,4-oxadiazol-5-yl]anilino]-3,3-dimethylbutanoic acid

C23H26ClN3O4 — CID 53246671

About 4-[4-[3-(3-chloro-4-propan-2-yloxyphenyl)-1,2,4-oxadiazol-5-yl]anilino]-3,3-dimethylbutanoic acid

4-[4-[3-(3-chloro-4-propan-2-yloxyphenyl)-1,2,4-oxadiazol-5-yl]anilino]-3,3-dimethylbutanoic acid (PubChem CID 53246671) has the molecular formula C23H26ClN3O4 and a molecular weight of 443.93 g/mol. Its IUPAC name is 4-[4-[3-(3-chloro-4-propan-2-yloxyphenyl)-1,2,4-oxadiazol-5-yl]anilino]-3,3-dimethylbutanoic acid.

Molecular Properties

• Compound Name: 4-[4-[3-(3-chloro-4-propan-2-yloxyphenyl)-1,2,4-oxadiazol-5-yl]anilino]-3,3-dimethylbutanoic acid
• PubChem CID: 53246671
• Molecular Formula: C23H26ClN3O4
• Molecular Weight: 443.93 g/mol
• Exact Mass: 443.16
• IUPAC Name: 4-[4-[3-(3-chloro-4-propan-2-yloxyphenyl)-1,2,4-oxadiazol-5-yl]anilino]-3,3-dimethylbutanoic acid
• SMILES: CC(C)Oc1ccc(-c2noc(-c3ccc(NCC(C)(C)CC(=O)O)cc3)n2)cc1Cl
• InChI: InChI=1S/C23H26ClN3O4/c1-14(2)30-19-10-7-16(11-18(19)24)21-26-22(31-27-21)15-5-8-17(9-6-15)25-13-23(3,4)12-20(28)29/h5-11,14,25H,12-13H2,1-4H3,(H,28,29)
• InChIKey: UVLWMNANCSQKOV-UHFFFAOYSA-N
• XLogP: 5.76
• TPSA: 97.48 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 9
• Heavy Atoms: 31
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	443.93
LogP ≤ 5	5.76
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of 4-[4-[3-(3-chloro-4-propan-2-yloxyphenyl)-1,2,4-oxadiazol-5-yl]anilino]-3,3-dimethylbutanoic acid?

The IUPAC name of 4-[4-[3-(3-chloro-4-propan-2-yloxyphenyl)-1,2,4-oxadiazol-5-yl]anilino]-3,3-dimethylbutanoic acid (CID 53246671) is 4-[4-[3-(3-chloro-4-propan-2-yloxyphenyl)-1,2,4-oxadiazol-5-yl]anilino]-3,3-dimethylbutanoic acid.

What is the SMILES notation for 4-[4-[3-(3-chloro-4-propan-2-yloxyphenyl)-1,2,4-oxadiazol-5-yl]anilino]-3,3-dimethylbutanoic acid?

The canonical SMILES for 4-[4-[3-(3-chloro-4-propan-2-yloxyphenyl)-1,2,4-oxadiazol-5-yl]anilino]-3,3-dimethylbutanoic acid is CC(C)Oc1ccc(-c2noc(-c3ccc(NCC(C)(C)CC(=O)O)cc3)n2)cc1Cl.

What is the InChIKey of 4-[4-[3-(3-chloro-4-propan-2-yloxyphenyl)-1,2,4-oxadiazol-5-yl]anilino]-3,3-dimethylbutanoic acid?

The InChIKey is UVLWMNANCSQKOV-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H26ClN3O4/c1-14(2)30-19-10-7-16(11-18(19)24)21-26-22(31-27-21)15-5-8-17(9-6-15)25-13-23(3,4)12-20(28)29/h5-11,14,25H,12-13H2,1-4H3,(H,28,29).

What are the key properties of 4-[4-[3-(3-chloro-4-propan-2-yloxyphenyl)-1,2,4-oxadiazol-5-yl]anilino]-3,3-dimethylbutanoic acid?

4-[4-[3-(3-chloro-4-propan-2-yloxyphenyl)-1,2,4-oxadiazol-5-yl]anilino]-3,3-dimethylbutanoic acid has a molecular weight of 443.93 g/mol, XLogP of 5.76, 9 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[4-[3-(3-chloro-4-propan-2-yloxyphenyl)-1,2,4-oxadiazol-5-yl]anilino]-3,3-dimethylbutanoic acid is sourced from PubChem (CID 53246671), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).