4-[(2-butyl-2-cyclopentyl-6,7-difluoro-1-hydroxy-1,3-dihydroinden-5-yl)oxy]butanoic acid

C22H30F2O4 — CID 155412045

About 4-[(2-butyl-2-cyclopentyl-6,7-difluoro-1-hydroxy-1,3-dihydroinden-5-yl)oxy]butanoic acid

4-[(2-butyl-2-cyclopentyl-6,7-difluoro-1-hydroxy-1,3-dihydroinden-5-yl)oxy]butanoic acid (PubChem CID 155412045) has the molecular formula C22H30F2O4 and a molecular weight of 396.47 g/mol. Its IUPAC name is 4-[(2-butyl-2-cyclopentyl-6,7-difluoro-1-hydroxy-1,3-dihydroinden-5-yl)oxy]butanoic acid.

Molecular Properties

• Compound Name: 4-[(2-butyl-2-cyclopentyl-6,7-difluoro-1-hydroxy-1,3-dihydroinden-5-yl)oxy]butanoic acid
• PubChem CID: 155412045
• Molecular Formula: C22H30F2O4
• Molecular Weight: 396.47 g/mol
• Exact Mass: 396.21
• IUPAC Name: 4-[(2-butyl-2-cyclopentyl-6,7-difluoro-1-hydroxy-1,3-dihydroinden-5-yl)oxy]butanoic acid
• SMILES: CCCCC1(C2CCCC2)Cc2cc(OCCCC(=O)O)c(F)c(F)c2C1O
• InChI: InChI=1S/C22H30F2O4/c1-2-3-10-22(15-7-4-5-8-15)13-14-12-16(28-11-6-9-17(25)26)19(23)20(24)18(14)21(22)27/h12,15,21,27H,2-11,13H2,1H3,(H,25,26)
• InChIKey: LMSHEQVPHZIWNB-UHFFFAOYSA-N
• XLogP: 5.16
• TPSA: 66.76 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 3
• Rotatable Bonds: 9
• Heavy Atoms: 28
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	396.47
LogP ≤ 5	5.16
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 4-[(2-butyl-2-cyclopentyl-6,7-difluoro-1-hydroxy-1,3-dihydroinden-5-yl)oxy]butanoic acid?

The IUPAC name of 4-[(2-butyl-2-cyclopentyl-6,7-difluoro-1-hydroxy-1,3-dihydroinden-5-yl)oxy]butanoic acid (CID 155412045) is 4-[(2-butyl-2-cyclopentyl-6,7-difluoro-1-hydroxy-1,3-dihydroinden-5-yl)oxy]butanoic acid.

What is the SMILES notation for 4-[(2-butyl-2-cyclopentyl-6,7-difluoro-1-hydroxy-1,3-dihydroinden-5-yl)oxy]butanoic acid?

The canonical SMILES for 4-[(2-butyl-2-cyclopentyl-6,7-difluoro-1-hydroxy-1,3-dihydroinden-5-yl)oxy]butanoic acid is CCCCC1(C2CCCC2)Cc2cc(OCCCC(=O)O)c(F)c(F)c2C1O.

What is the InChIKey of 4-[(2-butyl-2-cyclopentyl-6,7-difluoro-1-hydroxy-1,3-dihydroinden-5-yl)oxy]butanoic acid?

The InChIKey is LMSHEQVPHZIWNB-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H30F2O4/c1-2-3-10-22(15-7-4-5-8-15)13-14-12-16(28-11-6-9-17(25)26)19(23)20(24)18(14)21(22)27/h12,15,21,27H,2-11,13H2,1H3,(H,25,26).

What are the key properties of 4-[(2-butyl-2-cyclopentyl-6,7-difluoro-1-hydroxy-1,3-dihydroinden-5-yl)oxy]butanoic acid?

4-[(2-butyl-2-cyclopentyl-6,7-difluoro-1-hydroxy-1,3-dihydroinden-5-yl)oxy]butanoic acid has a molecular weight of 396.47 g/mol, XLogP of 5.16, 9 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[(2-butyl-2-cyclopentyl-6,7-difluoro-1-hydroxy-1,3-dihydroinden-5-yl)oxy]butanoic acid is sourced from PubChem (CID 155412045), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).