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

C23H30Cl2O4 — CID 155412531

Data last refreshed: (MolForge compound catalog, from PubChem)

IUPAC3-[(2-butyl-6,7-dichloro-2-cyclopentyl-1-hydroxy-1,3-dihydroinden-5-yl)oxy]cyclobutane-1-carboxylic acid
SMILESCCCCC1(C2CCCC2)Cc2cc(OC3CC(C(=O)O)C3)c(Cl)c(Cl)c2C1O
InChIInChI=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)
InChIKeyZGQUORIPCUFUMO-UHFFFAOYSA-N
MW441.40 g/mol
LogP6.19
Rot. Bonds7

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 Name3-[(2-butyl-6,7-dichloro-2-cyclopentyl-1-hydroxy-1,3-dihydroinden-5-yl)oxy]cyclobutane-1-carboxylic acid
PubChem CID155412531
Molecular FormulaC23H30Cl2O4
Molecular Weight441.40 g/mol
Exact Mass440.15
IUPAC Name3-[(2-butyl-6,7-dichloro-2-cyclopentyl-1-hydroxy-1,3-dihydroinden-5-yl)oxy]cyclobutane-1-carboxylic acid
SMILESCCCCC1(C2CCCC2)Cc2cc(OC3CC(C(=O)O)C3)c(Cl)c(Cl)c2C1O
InChIInChI=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)
InChIKeyZGQUORIPCUFUMO-UHFFFAOYSA-N
XLogP6.19
TPSA66.76 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500441.40
LogP ≤ 56.19
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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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).

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