5-[3-(4-acetyl-3-hydroxy-2-propylphenoxy)propoxy]-3-chloro-1-benzothiophene-2-carboxylic acid

C23H23ClO6S — CID 94036743

About 5-[3-(4-acetyl-3-hydroxy-2-propylphenoxy)propoxy]-3-chloro-1-benzothiophene-2-carboxylic acid

5-[3-(4-acetyl-3-hydroxy-2-propylphenoxy)propoxy]-3-chloro-1-benzothiophene-2-carboxylic acid (PubChem CID 94036743) has the molecular formula C23H23ClO6S and a molecular weight of 462.95 g/mol. Its IUPAC name is 5-[3-(4-acetyl-3-hydroxy-2-propylphenoxy)propoxy]-3-chloro-1-benzothiophene-2-carboxylic acid.

Molecular Properties

• Compound Name: 5-[3-(4-acetyl-3-hydroxy-2-propylphenoxy)propoxy]-3-chloro-1-benzothiophene-2-carboxylic acid
• PubChem CID: 94036743
• Molecular Formula: C23H23ClO6S
• Molecular Weight: 462.95 g/mol
• Exact Mass: 462.09
• IUPAC Name: 5-[3-(4-acetyl-3-hydroxy-2-propylphenoxy)propoxy]-3-chloro-1-benzothiophene-2-carboxylic acid
• SMILES: CCCc1c(OCCCOc2ccc3sc(C(=O)O)c(Cl)c3c2)ccc(C(C)=O)c1O
• InChI: InChI=1S/C23H23ClO6S/c1-3-5-16-18(8-7-15(13(2)25)21(16)26)30-11-4-10-29-14-6-9-19-17(12-14)20(24)22(31-19)23(27)28/h6-9,12,26H,3-5,10-11H2,1-2H3,(H,27,28)
• InChIKey: RRCFJPDWIXOIMY-UHFFFAOYSA-N
• XLogP: 5.96
• TPSA: 93.06 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 10
• Heavy Atoms: 31
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	462.95
LogP ≤ 5	5.96
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 5-[3-(4-acetyl-3-hydroxy-2-propylphenoxy)propoxy]-3-chloro-1-benzothiophene-2-carboxylic acid?

The IUPAC name of 5-[3-(4-acetyl-3-hydroxy-2-propylphenoxy)propoxy]-3-chloro-1-benzothiophene-2-carboxylic acid (CID 94036743) is 5-[3-(4-acetyl-3-hydroxy-2-propylphenoxy)propoxy]-3-chloro-1-benzothiophene-2-carboxylic acid.

What is the SMILES notation for 5-[3-(4-acetyl-3-hydroxy-2-propylphenoxy)propoxy]-3-chloro-1-benzothiophene-2-carboxylic acid?

The canonical SMILES for 5-[3-(4-acetyl-3-hydroxy-2-propylphenoxy)propoxy]-3-chloro-1-benzothiophene-2-carboxylic acid is CCCc1c(OCCCOc2ccc3sc(C(=O)O)c(Cl)c3c2)ccc(C(C)=O)c1O.

What is the InChIKey of 5-[3-(4-acetyl-3-hydroxy-2-propylphenoxy)propoxy]-3-chloro-1-benzothiophene-2-carboxylic acid?

The InChIKey is RRCFJPDWIXOIMY-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H23ClO6S/c1-3-5-16-18(8-7-15(13(2)25)21(16)26)30-11-4-10-29-14-6-9-19-17(12-14)20(24)22(31-19)23(27)28/h6-9,12,26H,3-5,10-11H2,1-2H3,(H,27,28).

What are the key properties of 5-[3-(4-acetyl-3-hydroxy-2-propylphenoxy)propoxy]-3-chloro-1-benzothiophene-2-carboxylic acid?

5-[3-(4-acetyl-3-hydroxy-2-propylphenoxy)propoxy]-3-chloro-1-benzothiophene-2-carboxylic acid has a molecular weight of 462.95 g/mol, XLogP of 5.96, 10 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 5-[3-(4-acetyl-3-hydroxy-2-propylphenoxy)propoxy]-3-chloro-1-benzothiophene-2-carboxylic acid is sourced from PubChem (CID 94036743), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).