3-[4-[5-(3-chloro-4-propan-2-yloxyphenyl)-1,2,4-oxadiazol-3-yl]-3H-inden-1-yl]propanoic acid

C23H21ClN2O4 — CID 58222449

About 3-[4-[5-(3-chloro-4-propan-2-yloxyphenyl)-1,2,4-oxadiazol-3-yl]-3H-inden-1-yl]propanoic acid

3-[4-[5-(3-chloro-4-propan-2-yloxyphenyl)-1,2,4-oxadiazol-3-yl]-3H-inden-1-yl]propanoic acid (PubChem CID 58222449) has the molecular formula C23H21ClN2O4 and a molecular weight of 424.88 g/mol. Its IUPAC name is 3-[4-[5-(3-chloro-4-propan-2-yloxyphenyl)-1,2,4-oxadiazol-3-yl]-3H-inden-1-yl]propanoic acid.

Molecular Properties

• Compound Name: 3-[4-[5-(3-chloro-4-propan-2-yloxyphenyl)-1,2,4-oxadiazol-3-yl]-3H-inden-1-yl]propanoic acid
• PubChem CID: 58222449
• Molecular Formula: C23H21ClN2O4
• Molecular Weight: 424.88 g/mol
• Exact Mass: 424.12
• IUPAC Name: 3-[4-[5-(3-chloro-4-propan-2-yloxyphenyl)-1,2,4-oxadiazol-3-yl]-3H-inden-1-yl]propanoic acid
• SMILES: CC(C)Oc1ccc(-c2nc(-c3cccc4c3CC=C4CCC(=O)O)no2)cc1Cl
• InChI: InChI=1S/C23H21ClN2O4/c1-13(2)29-20-10-7-15(12-19(20)24)23-25-22(26-30-23)18-5-3-4-16-14(6-9-17(16)18)8-11-21(27)28/h3-7,10,12-13H,8-9,11H2,1-2H3,(H,27,28)
• InChIKey: RFZYOBZMWKONKT-UHFFFAOYSA-N
• XLogP: 5.65
• TPSA: 85.45 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 7
• Heavy Atoms: 30
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	424.88
LogP ≤ 5	5.65
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

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

The IUPAC name of 3-[4-[5-(3-chloro-4-propan-2-yloxyphenyl)-1,2,4-oxadiazol-3-yl]-3H-inden-1-yl]propanoic acid (CID 58222449) is 3-[4-[5-(3-chloro-4-propan-2-yloxyphenyl)-1,2,4-oxadiazol-3-yl]-3H-inden-1-yl]propanoic acid.

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

The canonical SMILES for 3-[4-[5-(3-chloro-4-propan-2-yloxyphenyl)-1,2,4-oxadiazol-3-yl]-3H-inden-1-yl]propanoic acid is CC(C)Oc1ccc(-c2nc(-c3cccc4c3CC=C4CCC(=O)O)no2)cc1Cl.

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

The InChIKey is RFZYOBZMWKONKT-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H21ClN2O4/c1-13(2)29-20-10-7-15(12-19(20)24)23-25-22(26-30-23)18-5-3-4-16-14(6-9-17(16)18)8-11-21(27)28/h3-7,10,12-13H,8-9,11H2,1-2H3,(H,27,28).

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

3-[4-[5-(3-chloro-4-propan-2-yloxyphenyl)-1,2,4-oxadiazol-3-yl]-3H-inden-1-yl]propanoic acid has a molecular weight of 424.88 g/mol, XLogP of 5.65, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[4-[5-(3-chloro-4-propan-2-yloxyphenyl)-1,2,4-oxadiazol-3-yl]-3H-inden-1-yl]propanoic acid is sourced from PubChem (CID 58222449), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).