3-[6-[[3-(2,6-dichlorophenyl)-5-propyl-1,2-oxazol-4-yl]methoxy]-1-benzothiophen-2-yl]benzoic acid

C28H21Cl2NO4S — CID 68724939

About 3-[6-[[3-(2,6-dichlorophenyl)-5-propyl-1,2-oxazol-4-yl]methoxy]-1-benzothiophen-2-yl]benzoic acid

3-[6-[[3-(2,6-dichlorophenyl)-5-propyl-1,2-oxazol-4-yl]methoxy]-1-benzothiophen-2-yl]benzoic acid (PubChem CID 68724939) has the molecular formula C28H21Cl2NO4S and a molecular weight of 538.45 g/mol. Its IUPAC name is 3-[6-[[3-(2,6-dichlorophenyl)-5-propyl-1,2-oxazol-4-yl]methoxy]-1-benzothiophen-2-yl]benzoic acid.

Molecular Properties

• Compound Name: 3-[6-[[3-(2,6-dichlorophenyl)-5-propyl-1,2-oxazol-4-yl]methoxy]-1-benzothiophen-2-yl]benzoic acid
• PubChem CID: 68724939
• Molecular Formula: C28H21Cl2NO4S
• Molecular Weight: 538.45 g/mol
• Exact Mass: 537.06
• IUPAC Name: 3-[6-[[3-(2,6-dichlorophenyl)-5-propyl-1,2-oxazol-4-yl]methoxy]-1-benzothiophen-2-yl]benzoic acid
• SMILES: CCCc1onc(-c2c(Cl)cccc2Cl)c1COc1ccc2cc(-c3cccc(C(=O)O)c3)sc2c1
• InChI: InChI=1S/C28H21Cl2NO4S/c1-2-5-23-20(27(31-35-23)26-21(29)8-4-9-22(26)30)15-34-19-11-10-17-13-24(36-25(17)14-19)16-6-3-7-18(12-16)28(32)33/h3-4,6-14H,2,5,15H2,1H3,(H,32,33)
• InChIKey: LJJSKOAZRRWVQW-UHFFFAOYSA-N
• XLogP: 8.76
• TPSA: 72.56 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 8
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	538.45
LogP ≤ 5	8.76
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

What is the IUPAC name of 3-[6-[[3-(2,6-dichlorophenyl)-5-propyl-1,2-oxazol-4-yl]methoxy]-1-benzothiophen-2-yl]benzoic acid?

The IUPAC name of 3-[6-[[3-(2,6-dichlorophenyl)-5-propyl-1,2-oxazol-4-yl]methoxy]-1-benzothiophen-2-yl]benzoic acid (CID 68724939) is 3-[6-[[3-(2,6-dichlorophenyl)-5-propyl-1,2-oxazol-4-yl]methoxy]-1-benzothiophen-2-yl]benzoic acid.

What is the SMILES notation for 3-[6-[[3-(2,6-dichlorophenyl)-5-propyl-1,2-oxazol-4-yl]methoxy]-1-benzothiophen-2-yl]benzoic acid?

The canonical SMILES for 3-[6-[[3-(2,6-dichlorophenyl)-5-propyl-1,2-oxazol-4-yl]methoxy]-1-benzothiophen-2-yl]benzoic acid is CCCc1onc(-c2c(Cl)cccc2Cl)c1COc1ccc2cc(-c3cccc(C(=O)O)c3)sc2c1.

What is the InChIKey of 3-[6-[[3-(2,6-dichlorophenyl)-5-propyl-1,2-oxazol-4-yl]methoxy]-1-benzothiophen-2-yl]benzoic acid?

The InChIKey is LJJSKOAZRRWVQW-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H21Cl2NO4S/c1-2-5-23-20(27(31-35-23)26-21(29)8-4-9-22(26)30)15-34-19-11-10-17-13-24(36-25(17)14-19)16-6-3-7-18(12-16)28(32)33/h3-4,6-14H,2,5,15H2,1H3,(H,32,33).

What are the key properties of 3-[6-[[3-(2,6-dichlorophenyl)-5-propyl-1,2-oxazol-4-yl]methoxy]-1-benzothiophen-2-yl]benzoic acid?

3-[6-[[3-(2,6-dichlorophenyl)-5-propyl-1,2-oxazol-4-yl]methoxy]-1-benzothiophen-2-yl]benzoic acid has a molecular weight of 538.45 g/mol, XLogP of 8.76, 8 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[6-[[3-(2,6-dichlorophenyl)-5-propyl-1,2-oxazol-4-yl]methoxy]-1-benzothiophen-2-yl]benzoic acid is sourced from PubChem (CID 68724939), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).