3-[(2-butyl-6,7-dichloro-2-cyclopentyl-1-hydroxy-1,3-dihydroinden-5-yl)oxy]cyclobutane-1-carboxylic acid

C23H30Cl2O4 — CID 155412531

About 3-[(2-butyl-6,7-dichloro-2-cyclopentyl-1-hydroxy-1,3-dihydroinden-5-yl)oxy]cyclobutane-1-carboxylic acid

3-[(2-butyl-6,7-dichloro-2-cyclopentyl-1-hydroxy-1,3-dihydroinden-5-yl)oxy]cyclobutane-1-carboxylic acid (PubChem CID 155412531) has the molecular formula C23H30Cl2O4 and a molecular weight of 441.40 g/mol. Its IUPAC name is 3-[(2-butyl-6,7-dichloro-2-cyclopentyl-1-hydroxy-1,3-dihydroinden-5-yl)oxy]cyclobutane-1-carboxylic acid.

Molecular Properties

• Compound Name: 3-[(2-butyl-6,7-dichloro-2-cyclopentyl-1-hydroxy-1,3-dihydroinden-5-yl)oxy]cyclobutane-1-carboxylic acid
• PubChem CID: 155412531
• Molecular Formula: C23H30Cl2O4
• Molecular Weight: 441.40 g/mol
• Exact Mass: 440.15
• IUPAC Name: 3-[(2-butyl-6,7-dichloro-2-cyclopentyl-1-hydroxy-1,3-dihydroinden-5-yl)oxy]cyclobutane-1-carboxylic acid
• SMILES: CCCCC1(C2CCCC2)Cc2cc(OC3CC(C(=O)O)C3)c(Cl)c(Cl)c2C1O
• InChI: InChI=1S/C23H30Cl2O4/c1-2-3-8-23(15-6-4-5-7-15)12-14-11-17(19(24)20(25)18(14)21(23)26)29-16-9-13(10-16)22(27)28/h11,13,15-16,21,26H,2-10,12H2,1H3,(H,27,28)
• InChIKey: ZGQUORIPCUFUMO-UHFFFAOYSA-N
• XLogP: 6.19
• TPSA: 66.76 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 3
• Rotatable Bonds: 7
• Heavy Atoms: 29
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	441.40
LogP ≤ 5	6.19
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	3

Frequently Asked Questions

What is the IUPAC name of 3-[(2-butyl-6,7-dichloro-2-cyclopentyl-1-hydroxy-1,3-dihydroinden-5-yl)oxy]cyclobutane-1-carboxylic acid?

The IUPAC name of 3-[(2-butyl-6,7-dichloro-2-cyclopentyl-1-hydroxy-1,3-dihydroinden-5-yl)oxy]cyclobutane-1-carboxylic acid (CID 155412531) is 3-[(2-butyl-6,7-dichloro-2-cyclopentyl-1-hydroxy-1,3-dihydroinden-5-yl)oxy]cyclobutane-1-carboxylic acid.

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

The canonical SMILES for 3-[(2-butyl-6,7-dichloro-2-cyclopentyl-1-hydroxy-1,3-dihydroinden-5-yl)oxy]cyclobutane-1-carboxylic acid is CCCCC1(C2CCCC2)Cc2cc(OC3CC(C(=O)O)C3)c(Cl)c(Cl)c2C1O.

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

The InChIKey is ZGQUORIPCUFUMO-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H30Cl2O4/c1-2-3-8-23(15-6-4-5-7-15)12-14-11-17(19(24)20(25)18(14)21(23)26)29-16-9-13(10-16)22(27)28/h11,13,15-16,21,26H,2-10,12H2,1H3,(H,27,28).

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

3-[(2-butyl-6,7-dichloro-2-cyclopentyl-1-hydroxy-1,3-dihydroinden-5-yl)oxy]cyclobutane-1-carboxylic acid has a molecular weight of 441.40 g/mol, XLogP of 6.19, 7 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[(2-butyl-6,7-dichloro-2-cyclopentyl-1-hydroxy-1,3-dihydroinden-5-yl)oxy]cyclobutane-1-carboxylic acid is sourced from PubChem (CID 155412531), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).