7-[5-[3-(1-benzothiophen-2-yl)-3-hydroxypropyl]-2,2-difluoro-4-oxocyclopentyl]heptanoic acid

C23H28F2O4S — CID 77165229

About 7-[5-[3-(1-benzothiophen-2-yl)-3-hydroxypropyl]-2,2-difluoro-4-oxocyclopentyl]heptanoic acid

7-[5-[3-(1-benzothiophen-2-yl)-3-hydroxypropyl]-2,2-difluoro-4-oxocyclopentyl]heptanoic acid (PubChem CID 77165229) has the molecular formula C23H28F2O4S and a molecular weight of 438.54 g/mol. Its IUPAC name is 7-[5-[3-(1-benzothiophen-2-yl)-3-hydroxypropyl]-2,2-difluoro-4-oxocyclopentyl]heptanoic acid.

Molecular Properties

• Compound Name: 7-[5-[3-(1-benzothiophen-2-yl)-3-hydroxypropyl]-2,2-difluoro-4-oxocyclopentyl]heptanoic acid
• PubChem CID: 77165229
• Molecular Formula: C23H28F2O4S
• Molecular Weight: 438.54 g/mol
• Exact Mass: 438.17
• IUPAC Name: 7-[5-[3-(1-benzothiophen-2-yl)-3-hydroxypropyl]-2,2-difluoro-4-oxocyclopentyl]heptanoic acid
• SMILES: O=C(O)CCCCCCC1C(CCC(O)c2cc3ccccc3s2)C(=O)CC1(F)F
• InChI: InChI=1S/C23H28F2O4S/c24-23(25)14-19(27)16(17(23)8-3-1-2-4-10-22(28)29)11-12-18(26)21-13-15-7-5-6-9-20(15)30-21/h5-7,9,13,16-18,26H,1-4,8,10-12,14H2,(H,28,29)
• InChIKey: UJYQZVASIOFEOF-UHFFFAOYSA-N
• XLogP: 5.98
• TPSA: 74.60 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 4
• Rotatable Bonds: 11
• Heavy Atoms: 30
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	438.54
LogP ≤ 5	5.98
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	4

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 7-[5-[3-(1-benzothiophen-2-yl)-3-hydroxypropyl]-2,2-difluoro-4-oxocyclopentyl]heptanoic acid?

The IUPAC name of 7-[5-[3-(1-benzothiophen-2-yl)-3-hydroxypropyl]-2,2-difluoro-4-oxocyclopentyl]heptanoic acid (CID 77165229) is 7-[5-[3-(1-benzothiophen-2-yl)-3-hydroxypropyl]-2,2-difluoro-4-oxocyclopentyl]heptanoic acid.

What is the SMILES notation for 7-[5-[3-(1-benzothiophen-2-yl)-3-hydroxypropyl]-2,2-difluoro-4-oxocyclopentyl]heptanoic acid?

The canonical SMILES for 7-[5-[3-(1-benzothiophen-2-yl)-3-hydroxypropyl]-2,2-difluoro-4-oxocyclopentyl]heptanoic acid is O=C(O)CCCCCCC1C(CCC(O)c2cc3ccccc3s2)C(=O)CC1(F)F.

What is the InChIKey of 7-[5-[3-(1-benzothiophen-2-yl)-3-hydroxypropyl]-2,2-difluoro-4-oxocyclopentyl]heptanoic acid?

The InChIKey is UJYQZVASIOFEOF-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H28F2O4S/c24-23(25)14-19(27)16(17(23)8-3-1-2-4-10-22(28)29)11-12-18(26)21-13-15-7-5-6-9-20(15)30-21/h5-7,9,13,16-18,26H,1-4,8,10-12,14H2,(H,28,29).

What are the key properties of 7-[5-[3-(1-benzothiophen-2-yl)-3-hydroxypropyl]-2,2-difluoro-4-oxocyclopentyl]heptanoic acid?

7-[5-[3-(1-benzothiophen-2-yl)-3-hydroxypropyl]-2,2-difluoro-4-oxocyclopentyl]heptanoic acid has a molecular weight of 438.54 g/mol, XLogP of 5.98, 11 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 7-[5-[3-(1-benzothiophen-2-yl)-3-hydroxypropyl]-2,2-difluoro-4-oxocyclopentyl]heptanoic acid is sourced from PubChem (CID 77165229), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).