5-[3-[5-chloro-2-[(4-chloro-3-ethylphenoxy)methyl]-3-hydroxycyclopentyl]propyl]thiophene-2-carboxylic acid

C22H26Cl2O4S — CID 67211994

About 5-[3-[5-chloro-2-[(4-chloro-3-ethylphenoxy)methyl]-3-hydroxycyclopentyl]propyl]thiophene-2-carboxylic acid

5-[3-[5-chloro-2-[(4-chloro-3-ethylphenoxy)methyl]-3-hydroxycyclopentyl]propyl]thiophene-2-carboxylic acid (PubChem CID 67211994) has the molecular formula C22H26Cl2O4S and a molecular weight of 457.42 g/mol. Its IUPAC name is 5-[3-[5-chloro-2-[(4-chloro-3-ethylphenoxy)methyl]-3-hydroxycyclopentyl]propyl]thiophene-2-carboxylic acid.

Molecular Properties

• Compound Name: 5-[3-[5-chloro-2-[(4-chloro-3-ethylphenoxy)methyl]-3-hydroxycyclopentyl]propyl]thiophene-2-carboxylic acid
• PubChem CID: 67211994
• Molecular Formula: C22H26Cl2O4S
• Molecular Weight: 457.42 g/mol
• Exact Mass: 456.09
• IUPAC Name: 5-[3-[5-chloro-2-[(4-chloro-3-ethylphenoxy)methyl]-3-hydroxycyclopentyl]propyl]thiophene-2-carboxylic acid
• SMILES: CCc1cc(OCC2C(O)CC(Cl)C2CCCc2ccc(C(=O)O)s2)ccc1Cl
• InChI: InChI=1S/C22H26Cl2O4S/c1-2-13-10-14(6-8-18(13)23)28-12-17-16(19(24)11-20(17)25)5-3-4-15-7-9-21(29-15)22(26)27/h6-10,16-17,19-20,25H,2-5,11-12H2,1H3,(H,26,27)
• InChIKey: BLUGBWKSLKAZLS-UHFFFAOYSA-N
• XLogP: 5.67
• TPSA: 66.76 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 4
• Rotatable Bonds: 9
• Heavy Atoms: 29
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	457.42
LogP ≤ 5	5.67
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	4

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-[(4-chloro-3-ethylphenoxy)methyl]-3-hydroxycyclopentyl]propyl]thiophene-2-carboxylic acid?

The IUPAC name of 5-[3-[5-chloro-2-[(4-chloro-3-ethylphenoxy)methyl]-3-hydroxycyclopentyl]propyl]thiophene-2-carboxylic acid (CID 67211994) is 5-[3-[5-chloro-2-[(4-chloro-3-ethylphenoxy)methyl]-3-hydroxycyclopentyl]propyl]thiophene-2-carboxylic acid.

What is the SMILES notation for 5-[3-[5-chloro-2-[(4-chloro-3-ethylphenoxy)methyl]-3-hydroxycyclopentyl]propyl]thiophene-2-carboxylic acid?

The canonical SMILES for 5-[3-[5-chloro-2-[(4-chloro-3-ethylphenoxy)methyl]-3-hydroxycyclopentyl]propyl]thiophene-2-carboxylic acid is CCc1cc(OCC2C(O)CC(Cl)C2CCCc2ccc(C(=O)O)s2)ccc1Cl.

What is the InChIKey of 5-[3-[5-chloro-2-[(4-chloro-3-ethylphenoxy)methyl]-3-hydroxycyclopentyl]propyl]thiophene-2-carboxylic acid?

The InChIKey is BLUGBWKSLKAZLS-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H26Cl2O4S/c1-2-13-10-14(6-8-18(13)23)28-12-17-16(19(24)11-20(17)25)5-3-4-15-7-9-21(29-15)22(26)27/h6-10,16-17,19-20,25H,2-5,11-12H2,1H3,(H,26,27).

What are the key properties of 5-[3-[5-chloro-2-[(4-chloro-3-ethylphenoxy)methyl]-3-hydroxycyclopentyl]propyl]thiophene-2-carboxylic acid?

5-[3-[5-chloro-2-[(4-chloro-3-ethylphenoxy)methyl]-3-hydroxycyclopentyl]propyl]thiophene-2-carboxylic acid has a molecular weight of 457.42 g/mol, XLogP of 5.67, 9 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 5-[3-[5-chloro-2-[(4-chloro-3-ethylphenoxy)methyl]-3-hydroxycyclopentyl]propyl]thiophene-2-carboxylic acid is sourced from PubChem (CID 67211994), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).