6-[(2-butyl-6,7-dichloro-2-cyclopentyl-1-oxo-3H-inden-5-yl)oxy]hexanoic acid

C24H32Cl2O4 — CID 155391255

IUPAC6-[(2-butyl-6,7-dichloro-2-cyclopentyl-1-oxo-3H-inden-5-yl)oxy]hexanoic acid
SMILESCCCCC1(C2CCCC2)Cc2cc(OCCCCCC(=O)O)c(Cl)c(Cl)c2C1=O
InChIInChI=1S/C24H32Cl2O4/c1-2-3-12-24(17-9-6-7-10-17)15-16-14-18(21(25)22(26)20(16)23(24)29)30-13-8-4-5-11-19(27)28/h14,17H,2-13,15H2,1H3,(H,27,28)
InChIKeyFIKZJKNXSONXIQ-UHFFFAOYSA-N
MW455.42 g/mol
LogP7.12
Rot. Bonds11

About 6-[(2-butyl-6,7-dichloro-2-cyclopentyl-1-oxo-3H-inden-5-yl)oxy]hexanoic acid

6-[(2-butyl-6,7-dichloro-2-cyclopentyl-1-oxo-3H-inden-5-yl)oxy]hexanoic acid (PubChem CID 155391255) has the molecular formula C24H32Cl2O4 and a molecular weight of 455.42 g/mol. Its IUPAC name is 6-[(2-butyl-6,7-dichloro-2-cyclopentyl-1-oxo-3H-inden-5-yl)oxy]hexanoic acid.

Molecular Properties

Compound Name6-[(2-butyl-6,7-dichloro-2-cyclopentyl-1-oxo-3H-inden-5-yl)oxy]hexanoic acid
PubChem CID155391255
Molecular FormulaC24H32Cl2O4
Molecular Weight455.42 g/mol
Exact Mass454.17
IUPAC Name6-[(2-butyl-6,7-dichloro-2-cyclopentyl-1-oxo-3H-inden-5-yl)oxy]hexanoic acid
SMILESCCCCC1(C2CCCC2)Cc2cc(OCCCCCC(=O)O)c(Cl)c(Cl)c2C1=O
InChIInChI=1S/C24H32Cl2O4/c1-2-3-12-24(17-9-6-7-10-17)15-16-14-18(21(25)22(26)20(16)23(24)29)30-13-8-4-5-11-19(27)28/h14,17H,2-13,15H2,1H3,(H,27,28)
InChIKeyFIKZJKNXSONXIQ-UHFFFAOYSA-N
XLogP7.12
TPSA63.60 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds11
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500455.42
LogP ≤ 57.12
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze 6-[(2-butyl-6,7-dichloro-2-cyclopentyl-1-oxo-3H-inden-5-yl)oxy]hexanoic acid with MolForge

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Related Compounds

8-[(2-butyl-6,7-dichloro-2-cyclopentyl-1-oxo-3H-inden-5-yl)oxy]octanoic acid
CID 155412246
8-[(2-butyl-6,7-dichloro-2-cyclopentyl-1-oxo-3H-inden-5-yl)oxy]octanal
CID 155741408
2-butyl-6,7-dichloro-2-cyclopentyl-5-[3-(dimethylamino)propoxy]-3H-inden-1-one;hydrochloride
CID 167618327
4-(2-butyl-6,7-dichloro-2-cyclopentyl-1-oxo-3H-inden-5-yl)-4-hydroxybutanoic acid
CID 90775773
2-[[2-butyl-6,7-dichloro-1-oxo-2-(3-oxobutyl)-3H-inden-5-yl]oxy]acetic acid
CID 20520862
4-[(6,7-dichloro-2-cyclopentyl-2-methyl-1-oxo-3H-inden-5-yl)oxy]butanenitrile
CID 14302201
4-[(2-butyl-2-cyclopentyl-6,7-difluoro-1-hydroxy-1,3-dihydroinden-5-yl)oxy]butanoic acid
CID 155412045
8-[3-(7-carboxyheptoxy)-6,7,10,11-tetrahexoxytriphenylen-2-yl]oxyoctanoic acid
CID 101162406
6,7-dichloro-5-(2-hydroxyethoxy)-2-methyl-2-phenyl-3H-inden-1-one
CID 12773780
3-[(2-butyl-6,7-dichloro-2-cyclopentyl-1-hydroxy-1,3-dihydroinden-5-yl)oxy]cyclobutane-1-carboxylic acid
CID 155412531
cyclobutanone;undecanoic acid
CID 53445946
2-chloro-5-[3-[(6,7-dichloro-2-cyclopentyl-2-methyl-1-oxo-3H-inden-5-yl)oxymethyl]phenyl]benzoic acid
CID 11649618

Frequently Asked Questions

What is the IUPAC name of 6-[(2-butyl-6,7-dichloro-2-cyclopentyl-1-oxo-3H-inden-5-yl)oxy]hexanoic acid?
The IUPAC name of 6-[(2-butyl-6,7-dichloro-2-cyclopentyl-1-oxo-3H-inden-5-yl)oxy]hexanoic acid (CID 155391255) is 6-[(2-butyl-6,7-dichloro-2-cyclopentyl-1-oxo-3H-inden-5-yl)oxy]hexanoic acid.
What is the SMILES notation for 6-[(2-butyl-6,7-dichloro-2-cyclopentyl-1-oxo-3H-inden-5-yl)oxy]hexanoic acid?
The canonical SMILES for 6-[(2-butyl-6,7-dichloro-2-cyclopentyl-1-oxo-3H-inden-5-yl)oxy]hexanoic acid is CCCCC1(C2CCCC2)Cc2cc(OCCCCCC(=O)O)c(Cl)c(Cl)c2C1=O.
What is the InChIKey of 6-[(2-butyl-6,7-dichloro-2-cyclopentyl-1-oxo-3H-inden-5-yl)oxy]hexanoic acid?
The InChIKey is FIKZJKNXSONXIQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H32Cl2O4/c1-2-3-12-24(17-9-6-7-10-17)15-16-14-18(21(25)22(26)20(16)23(24)29)30-13-8-4-5-11-19(27)28/h14,17H,2-13,15H2,1H3,(H,27,28).
What are the key properties of 6-[(2-butyl-6,7-dichloro-2-cyclopentyl-1-oxo-3H-inden-5-yl)oxy]hexanoic acid?
6-[(2-butyl-6,7-dichloro-2-cyclopentyl-1-oxo-3H-inden-5-yl)oxy]hexanoic acid has a molecular weight of 455.42 g/mol, XLogP of 7.12, 11 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[(2-butyl-6,7-dichloro-2-cyclopentyl-1-oxo-3H-inden-5-yl)oxy]hexanoic acid is sourced from PubChem (CID 155391255), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).