2-[4-[(4,5-dichloro-2-cyclopentyl-2-methyl-3-oxo-1H-inden-1-yl)oxy]butanoyloxy]-2-methylpropanoic acid

C23H28Cl2O6 — CID 57043420

About 2-[4-[(4,5-dichloro-2-cyclopentyl-2-methyl-3-oxo-1H-inden-1-yl)oxy]butanoyloxy]-2-methylpropanoic acid

2-[4-[(4,5-dichloro-2-cyclopentyl-2-methyl-3-oxo-1H-inden-1-yl)oxy]butanoyloxy]-2-methylpropanoic acid (PubChem CID 57043420) has the molecular formula C23H28Cl2O6 and a molecular weight of 471.38 g/mol. Its IUPAC name is 2-[4-[(4,5-dichloro-2-cyclopentyl-2-methyl-3-oxo-1H-inden-1-yl)oxy]butanoyloxy]-2-methylpropanoic acid.

Molecular Properties

• Compound Name: 2-[4-[(4,5-dichloro-2-cyclopentyl-2-methyl-3-oxo-1H-inden-1-yl)oxy]butanoyloxy]-2-methylpropanoic acid
• PubChem CID: 57043420
• Molecular Formula: C23H28Cl2O6
• Molecular Weight: 471.38 g/mol
• Exact Mass: 470.13
• IUPAC Name: 2-[4-[(4,5-dichloro-2-cyclopentyl-2-methyl-3-oxo-1H-inden-1-yl)oxy]butanoyloxy]-2-methylpropanoic acid
• SMILES: CC(C)(OC(=O)CCCOC1c2ccc(Cl)c(Cl)c2C(=O)C1(C)C1CCCC1)C(=O)O
• InChI: InChI=1S/C23H28Cl2O6/c1-22(2,21(28)29)31-16(26)9-6-12-30-20-14-10-11-15(24)18(25)17(14)19(27)23(20,3)13-7-4-5-8-13/h10-11,13,20H,4-9,12H2,1-3H3,(H,28,29)
• InChIKey: FFGQAGBDAQTTQE-UHFFFAOYSA-N
• XLogP: 5.63
• TPSA: 89.90 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 8
• Heavy Atoms: 31
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	471.38
LogP ≤ 5	5.63
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 2-[4-[(4,5-dichloro-2-cyclopentyl-2-methyl-3-oxo-1H-inden-1-yl)oxy]butanoyloxy]-2-methylpropanoic acid?

The IUPAC name of 2-[4-[(4,5-dichloro-2-cyclopentyl-2-methyl-3-oxo-1H-inden-1-yl)oxy]butanoyloxy]-2-methylpropanoic acid (CID 57043420) is 2-[4-[(4,5-dichloro-2-cyclopentyl-2-methyl-3-oxo-1H-inden-1-yl)oxy]butanoyloxy]-2-methylpropanoic acid.

What is the SMILES notation for 2-[4-[(4,5-dichloro-2-cyclopentyl-2-methyl-3-oxo-1H-inden-1-yl)oxy]butanoyloxy]-2-methylpropanoic acid?

The canonical SMILES for 2-[4-[(4,5-dichloro-2-cyclopentyl-2-methyl-3-oxo-1H-inden-1-yl)oxy]butanoyloxy]-2-methylpropanoic acid is CC(C)(OC(=O)CCCOC1c2ccc(Cl)c(Cl)c2C(=O)C1(C)C1CCCC1)C(=O)O.

What is the InChIKey of 2-[4-[(4,5-dichloro-2-cyclopentyl-2-methyl-3-oxo-1H-inden-1-yl)oxy]butanoyloxy]-2-methylpropanoic acid?

The InChIKey is FFGQAGBDAQTTQE-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H28Cl2O6/c1-22(2,21(28)29)31-16(26)9-6-12-30-20-14-10-11-15(24)18(25)17(14)19(27)23(20,3)13-7-4-5-8-13/h10-11,13,20H,4-9,12H2,1-3H3,(H,28,29).

What are the key properties of 2-[4-[(4,5-dichloro-2-cyclopentyl-2-methyl-3-oxo-1H-inden-1-yl)oxy]butanoyloxy]-2-methylpropanoic acid?

2-[4-[(4,5-dichloro-2-cyclopentyl-2-methyl-3-oxo-1H-inden-1-yl)oxy]butanoyloxy]-2-methylpropanoic acid has a molecular weight of 471.38 g/mol, XLogP of 5.63, 8 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[4-[(4,5-dichloro-2-cyclopentyl-2-methyl-3-oxo-1H-inden-1-yl)oxy]butanoyloxy]-2-methylpropanoic acid is sourced from PubChem (CID 57043420), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).