5-[3-[3-fluoro-2-[4-(1-hydroxyhexyl)phenyl]cyclopent-2-en-1-yl]propyl]thiophene-2-carboxylic acid

C25H31FO3S — CID 59355164

About 5-[3-[3-fluoro-2-[4-(1-hydroxyhexyl)phenyl]cyclopent-2-en-1-yl]propyl]thiophene-2-carboxylic acid

5-[3-[3-fluoro-2-[4-(1-hydroxyhexyl)phenyl]cyclopent-2-en-1-yl]propyl]thiophene-2-carboxylic acid (PubChem CID 59355164) has the molecular formula C25H31FO3S and a molecular weight of 430.59 g/mol. Its IUPAC name is 5-[3-[3-fluoro-2-[4-(1-hydroxyhexyl)phenyl]cyclopent-2-en-1-yl]propyl]thiophene-2-carboxylic acid.

Molecular Properties

• Compound Name: 5-[3-[3-fluoro-2-[4-(1-hydroxyhexyl)phenyl]cyclopent-2-en-1-yl]propyl]thiophene-2-carboxylic acid
• PubChem CID: 59355164
• Molecular Formula: C25H31FO3S
• Molecular Weight: 430.59 g/mol
• Exact Mass: 430.20
• IUPAC Name: 5-[3-[3-fluoro-2-[4-(1-hydroxyhexyl)phenyl]cyclopent-2-en-1-yl]propyl]thiophene-2-carboxylic acid
• SMILES: CCCCCC(O)c1ccc(C2=C(F)CCC2CCCc2ccc(C(=O)O)s2)cc1
• InChI: InChI=1S/C25H31FO3S/c1-2-3-4-8-22(27)17-9-11-19(12-10-17)24-18(13-15-21(24)26)6-5-7-20-14-16-23(30-20)25(28)29/h9-12,14,16,18,22,27H,2-8,13,15H2,1H3,(H,28,29)
• InChIKey: QDJYYSGWZGMGOI-UHFFFAOYSA-N
• XLogP: 7.17
• TPSA: 57.53 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 3
• Rotatable Bonds: 11
• Heavy Atoms: 30
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	430.59
LogP ≤ 5	7.17
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	3

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 5-[3-[3-fluoro-2-[4-(1-hydroxyhexyl)phenyl]cyclopent-2-en-1-yl]propyl]thiophene-2-carboxylic acid?

The IUPAC name of 5-[3-[3-fluoro-2-[4-(1-hydroxyhexyl)phenyl]cyclopent-2-en-1-yl]propyl]thiophene-2-carboxylic acid (CID 59355164) is 5-[3-[3-fluoro-2-[4-(1-hydroxyhexyl)phenyl]cyclopent-2-en-1-yl]propyl]thiophene-2-carboxylic acid.

What is the SMILES notation for 5-[3-[3-fluoro-2-[4-(1-hydroxyhexyl)phenyl]cyclopent-2-en-1-yl]propyl]thiophene-2-carboxylic acid?

The canonical SMILES for 5-[3-[3-fluoro-2-[4-(1-hydroxyhexyl)phenyl]cyclopent-2-en-1-yl]propyl]thiophene-2-carboxylic acid is CCCCCC(O)c1ccc(C2=C(F)CCC2CCCc2ccc(C(=O)O)s2)cc1.

What is the InChIKey of 5-[3-[3-fluoro-2-[4-(1-hydroxyhexyl)phenyl]cyclopent-2-en-1-yl]propyl]thiophene-2-carboxylic acid?

The InChIKey is QDJYYSGWZGMGOI-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H31FO3S/c1-2-3-4-8-22(27)17-9-11-19(12-10-17)24-18(13-15-21(24)26)6-5-7-20-14-16-23(30-20)25(28)29/h9-12,14,16,18,22,27H,2-8,13,15H2,1H3,(H,28,29).

What are the key properties of 5-[3-[3-fluoro-2-[4-(1-hydroxyhexyl)phenyl]cyclopent-2-en-1-yl]propyl]thiophene-2-carboxylic acid?

5-[3-[3-fluoro-2-[4-(1-hydroxyhexyl)phenyl]cyclopent-2-en-1-yl]propyl]thiophene-2-carboxylic acid has a molecular weight of 430.59 g/mol, XLogP of 7.17, 11 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for 5-[3-[3-fluoro-2-[4-(1-hydroxyhexyl)phenyl]cyclopent-2-en-1-yl]propyl]thiophene-2-carboxylic acid is sourced from PubChem (CID 59355164), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).