4-(2-butyl-6,7-dichloro-2-cyclopentyl-1-oxo-3H-inden-5-yl)-4-hydroxybutanoic acid

C22H28Cl2O4 — CID 90775773

IUPAC4-(2-butyl-6,7-dichloro-2-cyclopentyl-1-oxo-3H-inden-5-yl)-4-hydroxybutanoic acid
SMILESCCCCC1(C2CCCC2)Cc2cc(C(O)CCC(=O)O)c(Cl)c(Cl)c2C1=O
InChIInChI=1S/C22H28Cl2O4/c1-2-3-10-22(14-6-4-5-7-14)12-13-11-15(16(25)8-9-17(26)27)19(23)20(24)18(13)21(22)28/h11,14,16,25H,2-10,12H2,1H3,(H,26,27)
InChIKeyGTCPKRPUHZIDKM-UHFFFAOYSA-N
MW427.37 g/mol
LogP6.00
Rot. Bonds8

About 4-(2-butyl-6,7-dichloro-2-cyclopentyl-1-oxo-3H-inden-5-yl)-4-hydroxybutanoic acid

4-(2-butyl-6,7-dichloro-2-cyclopentyl-1-oxo-3H-inden-5-yl)-4-hydroxybutanoic acid (PubChem CID 90775773) has the molecular formula C22H28Cl2O4 and a molecular weight of 427.37 g/mol. Its IUPAC name is 4-(2-butyl-6,7-dichloro-2-cyclopentyl-1-oxo-3H-inden-5-yl)-4-hydroxybutanoic acid.

Molecular Properties

Compound Name4-(2-butyl-6,7-dichloro-2-cyclopentyl-1-oxo-3H-inden-5-yl)-4-hydroxybutanoic acid
PubChem CID90775773
Molecular FormulaC22H28Cl2O4
Molecular Weight427.37 g/mol
Exact Mass426.14
IUPAC Name4-(2-butyl-6,7-dichloro-2-cyclopentyl-1-oxo-3H-inden-5-yl)-4-hydroxybutanoic acid
SMILESCCCCC1(C2CCCC2)Cc2cc(C(O)CCC(=O)O)c(Cl)c(Cl)c2C1=O
InChIInChI=1S/C22H28Cl2O4/c1-2-3-10-22(14-6-4-5-7-14)12-13-11-15(16(25)8-9-17(26)27)19(23)20(24)18(13)21(22)28/h11,14,16,25H,2-10,12H2,1H3,(H,26,27)
InChIKeyGTCPKRPUHZIDKM-UHFFFAOYSA-N
XLogP6.00
TPSA74.60 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500427.37
LogP ≤ 56.00
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Analyze 4-(2-butyl-6,7-dichloro-2-cyclopentyl-1-oxo-3H-inden-5-yl)-4-hydroxybutanoic acid with MolForge

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Launch Full Analysis

Related Compounds

8-[(2-butyl-6,7-dichloro-2-cyclopentyl-1-oxo-3H-inden-5-yl)oxy]octanoic acid
CID 155412246
6-[(2-butyl-6,7-dichloro-2-cyclopentyl-1-oxo-3H-inden-5-yl)oxy]hexanoic acid
CID 155391255
2-butyl-6,7-dichloro-2-cyclopentyl-5-[3-(dimethylamino)propoxy]-3H-inden-1-one;hydrochloride
CID 167618327
8-[(2-butyl-6,7-dichloro-2-cyclopentyl-1-oxo-3H-inden-5-yl)oxy]octanal
CID 155741408
2-[[2-butyl-6,7-dichloro-1-oxo-2-(3-oxobutyl)-3H-inden-5-yl]oxy]acetic acid
CID 20520862
5-(1-hydroxypentyl)-6,7-dimethyl-1,3-dihydroindol-2-one
CID 82173058
4-[(2-butyl-2-cyclopentyl-6,7-difluoro-1-hydroxy-1,3-dihydroinden-5-yl)oxy]butanoic acid
CID 155412045
4-[(6,7-dichloro-2-cyclopentyl-2-methyl-1-oxo-3H-inden-5-yl)oxy]butanenitrile
CID 14302201
5-(6-bromo-2-oxo-1,3-dihydroindol-5-yl)-5-hydroxypentanoic acid
CID 114243999
2-[6,7-dichloro-2-(3-chlorobut-2-enyl)-1-oxo-2-propyl-3H-inden-5-yl]acetic acid
CID 54453629
5-chloro-7-(1-hydroxybutyl)-3,3-dimethyl-1H-indol-2-one
CID 82173457
7-chloro-2-cyclopentyl-2,6-diethoxy-3H-inden-1-one
CID 57295171

Frequently Asked Questions

What is the IUPAC name of 4-(2-butyl-6,7-dichloro-2-cyclopentyl-1-oxo-3H-inden-5-yl)-4-hydroxybutanoic acid?
The IUPAC name of 4-(2-butyl-6,7-dichloro-2-cyclopentyl-1-oxo-3H-inden-5-yl)-4-hydroxybutanoic acid (CID 90775773) is 4-(2-butyl-6,7-dichloro-2-cyclopentyl-1-oxo-3H-inden-5-yl)-4-hydroxybutanoic acid.
What is the SMILES notation for 4-(2-butyl-6,7-dichloro-2-cyclopentyl-1-oxo-3H-inden-5-yl)-4-hydroxybutanoic acid?
The canonical SMILES for 4-(2-butyl-6,7-dichloro-2-cyclopentyl-1-oxo-3H-inden-5-yl)-4-hydroxybutanoic acid is CCCCC1(C2CCCC2)Cc2cc(C(O)CCC(=O)O)c(Cl)c(Cl)c2C1=O.
What is the InChIKey of 4-(2-butyl-6,7-dichloro-2-cyclopentyl-1-oxo-3H-inden-5-yl)-4-hydroxybutanoic acid?
The InChIKey is GTCPKRPUHZIDKM-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H28Cl2O4/c1-2-3-10-22(14-6-4-5-7-14)12-13-11-15(16(25)8-9-17(26)27)19(23)20(24)18(13)21(22)28/h11,14,16,25H,2-10,12H2,1H3,(H,26,27).
What are the key properties of 4-(2-butyl-6,7-dichloro-2-cyclopentyl-1-oxo-3H-inden-5-yl)-4-hydroxybutanoic acid?
4-(2-butyl-6,7-dichloro-2-cyclopentyl-1-oxo-3H-inden-5-yl)-4-hydroxybutanoic acid has a molecular weight of 427.37 g/mol, XLogP of 6.00, 8 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(2-butyl-6,7-dichloro-2-cyclopentyl-1-oxo-3H-inden-5-yl)-4-hydroxybutanoic acid is sourced from PubChem (CID 90775773), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).