5-[3-[5-chloro-2-[3-(3,5-dichlorophenyl)propyl]-3-hydroxycyclopentyl]propyl]thiophene-2-carboxylic acid

C22H25Cl3O3S — CID 75039393

About 5-[3-[5-chloro-2-[3-(3,5-dichlorophenyl)propyl]-3-hydroxycyclopentyl]propyl]thiophene-2-carboxylic acid

5-[3-[5-chloro-2-[3-(3,5-dichlorophenyl)propyl]-3-hydroxycyclopentyl]propyl]thiophene-2-carboxylic acid (PubChem CID 75039393) has the molecular formula C22H25Cl3O3S and a molecular weight of 475.87 g/mol. Its IUPAC name is 5-[3-[5-chloro-2-[3-(3,5-dichlorophenyl)propyl]-3-hydroxycyclopentyl]propyl]thiophene-2-carboxylic acid.

Molecular Properties

• Compound Name: 5-[3-[5-chloro-2-[3-(3,5-dichlorophenyl)propyl]-3-hydroxycyclopentyl]propyl]thiophene-2-carboxylic acid
• PubChem CID: 75039393
• Molecular Formula: C22H25Cl3O3S
• Molecular Weight: 475.87 g/mol
• Exact Mass: 474.06
• IUPAC Name: 5-[3-[5-chloro-2-[3-(3,5-dichlorophenyl)propyl]-3-hydroxycyclopentyl]propyl]thiophene-2-carboxylic acid
• SMILES: O=C(O)c1ccc(CCCC2C(Cl)CC(O)C2CCCc2cc(Cl)cc(Cl)c2)s1
• InChI: InChI=1S/C22H25Cl3O3S/c23-14-9-13(10-15(24)11-14)3-1-6-18-17(19(25)12-20(18)26)5-2-4-16-7-8-21(29-16)22(27)28/h7-11,17-20,26H,1-6,12H2,(H,27,28)
• InChIKey: HTMBSKZBPAMGJV-UHFFFAOYSA-N
• XLogP: 6.70
• TPSA: 57.53 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 3
• Rotatable Bonds: 9
• Heavy Atoms: 29
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	475.87
LogP ≤ 5	6.70
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	3

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 5-[3-[5-chloro-2-[3-(3,5-dichlorophenyl)propyl]-3-hydroxycyclopentyl]propyl]thiophene-2-carboxylic acid?

The IUPAC name of 5-[3-[5-chloro-2-[3-(3,5-dichlorophenyl)propyl]-3-hydroxycyclopentyl]propyl]thiophene-2-carboxylic acid (CID 75039393) is 5-[3-[5-chloro-2-[3-(3,5-dichlorophenyl)propyl]-3-hydroxycyclopentyl]propyl]thiophene-2-carboxylic acid.

What is the SMILES notation for 5-[3-[5-chloro-2-[3-(3,5-dichlorophenyl)propyl]-3-hydroxycyclopentyl]propyl]thiophene-2-carboxylic acid?

The canonical SMILES for 5-[3-[5-chloro-2-[3-(3,5-dichlorophenyl)propyl]-3-hydroxycyclopentyl]propyl]thiophene-2-carboxylic acid is O=C(O)c1ccc(CCCC2C(Cl)CC(O)C2CCCc2cc(Cl)cc(Cl)c2)s1.

What is the InChIKey of 5-[3-[5-chloro-2-[3-(3,5-dichlorophenyl)propyl]-3-hydroxycyclopentyl]propyl]thiophene-2-carboxylic acid?

The InChIKey is HTMBSKZBPAMGJV-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H25Cl3O3S/c23-14-9-13(10-15(24)11-14)3-1-6-18-17(19(25)12-20(18)26)5-2-4-16-7-8-21(29-16)22(27)28/h7-11,17-20,26H,1-6,12H2,(H,27,28).

What are the key properties of 5-[3-[5-chloro-2-[3-(3,5-dichlorophenyl)propyl]-3-hydroxycyclopentyl]propyl]thiophene-2-carboxylic acid?

5-[3-[5-chloro-2-[3-(3,5-dichlorophenyl)propyl]-3-hydroxycyclopentyl]propyl]thiophene-2-carboxylic acid has a molecular weight of 475.87 g/mol, XLogP of 6.70, 9 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for 5-[3-[5-chloro-2-[3-(3,5-dichlorophenyl)propyl]-3-hydroxycyclopentyl]propyl]thiophene-2-carboxylic acid is sourced from PubChem (CID 75039393), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).