4-[(6-chloro-2-cyclohexyl-1-oxo-3H-isoindol-5-yl)oxy]butanoic acid

C18H22ClNO4 — CID 10020865

IUPAC4-[(6-chloro-2-cyclohexyl-1-oxo-3H-isoindol-5-yl)oxy]butanoic acid
SMILESO=C(O)CCCOc1cc2c(cc1Cl)C(=O)N(C1CCCCC1)C2
InChIInChI=1S/C18H22ClNO4/c19-15-10-14-12(9-16(15)24-8-4-7-17(21)22)11-20(18(14)23)13-5-2-1-3-6-13/h9-10,13H,1-8,11H2,(H,21,22)
InChIKeySVHZXYYAANLSMI-UHFFFAOYSA-N
MW351.83 g/mol
LogP3.87
Rot. Bonds6

About 4-[(6-chloro-2-cyclohexyl-1-oxo-3H-isoindol-5-yl)oxy]butanoic acid

4-[(6-chloro-2-cyclohexyl-1-oxo-3H-isoindol-5-yl)oxy]butanoic acid (PubChem CID 10020865) has the molecular formula C18H22ClNO4 and a molecular weight of 351.83 g/mol. Its IUPAC name is 4-[(6-chloro-2-cyclohexyl-1-oxo-3H-isoindol-5-yl)oxy]butanoic acid.

Molecular Properties

Compound Name4-[(6-chloro-2-cyclohexyl-1-oxo-3H-isoindol-5-yl)oxy]butanoic acid
PubChem CID10020865
Molecular FormulaC18H22ClNO4
Molecular Weight351.83 g/mol
Exact Mass351.12
IUPAC Name4-[(6-chloro-2-cyclohexyl-1-oxo-3H-isoindol-5-yl)oxy]butanoic acid
SMILESO=C(O)CCCOc1cc2c(cc1Cl)C(=O)N(C1CCCCC1)C2
InChIInChI=1S/C18H22ClNO4/c19-15-10-14-12(9-16(15)24-8-4-7-17(21)22)11-20(18(14)23)13-5-2-1-3-6-13/h9-10,13H,1-8,11H2,(H,21,22)
InChIKeySVHZXYYAANLSMI-UHFFFAOYSA-N
XLogP3.87
TPSA66.84 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500351.83
LogP ≤ 53.87
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

4-[[6-chloro-2-(2-methylcyclohexyl)-1-oxo-3H-isoindol-5-yl]oxy]butanoic acid
CID 10338886
6-chloro-2-cyclohexyl-5-nitro-3H-isoindol-1-one
CID 164568147
6-chloro-2-cyclohexyl-5-nitro-3H-isoindol-1-one;methanol
CID 164568146
4-[[(6aS)-2-methoxy-6,12-dioxo-5,6a,7,8,9,10-hexahydropyrido[1,2-b][2]benzazepin-3-yl]oxy]butanoic acid
CID 158886662
6-chloro-2-cyclohexyl-3-oxo-1H-isoindole-5-sulfonyl chloride
CID 134990448
4-(2-cyclopropyl-3-oxo-1H-isoindol-5-yl)butanoic acid
CID 117401771
4-[[6-(cyclohexylmethoxy)-3-oxo-1,2-dihydroinden-5-yl]oxy]butanoic acid
CID 57458788
4-(4-bromo-2,5-dichlorophenoxy)butanoic acid
CID 22687414
4-chloro-N-(2-cyclohexyl-1-oxo-3H-isoindol-5-yl)benzamide
CID 58707854
4-amino-4-(2-cyclopropyl-3-oxo-1H-isoindol-5-yl)butanoic acid
CID 117438435
5-(4-chloro-2-cyclohexylphenoxy)pentanoic acid
CID 43351580
(2-cyclopentyl-1-oxo-3H-isoindol-4-yl) 2-oxobutanoate
CID 22385719

Frequently Asked Questions

What is the IUPAC name of 4-[(6-chloro-2-cyclohexyl-1-oxo-3H-isoindol-5-yl)oxy]butanoic acid?
The IUPAC name of 4-[(6-chloro-2-cyclohexyl-1-oxo-3H-isoindol-5-yl)oxy]butanoic acid (CID 10020865) is 4-[(6-chloro-2-cyclohexyl-1-oxo-3H-isoindol-5-yl)oxy]butanoic acid.
What is the SMILES notation for 4-[(6-chloro-2-cyclohexyl-1-oxo-3H-isoindol-5-yl)oxy]butanoic acid?
The canonical SMILES for 4-[(6-chloro-2-cyclohexyl-1-oxo-3H-isoindol-5-yl)oxy]butanoic acid is O=C(O)CCCOc1cc2c(cc1Cl)C(=O)N(C1CCCCC1)C2.
What is the InChIKey of 4-[(6-chloro-2-cyclohexyl-1-oxo-3H-isoindol-5-yl)oxy]butanoic acid?
The InChIKey is SVHZXYYAANLSMI-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H22ClNO4/c19-15-10-14-12(9-16(15)24-8-4-7-17(21)22)11-20(18(14)23)13-5-2-1-3-6-13/h9-10,13H,1-8,11H2,(H,21,22).
What are the key properties of 4-[(6-chloro-2-cyclohexyl-1-oxo-3H-isoindol-5-yl)oxy]butanoic acid?
4-[(6-chloro-2-cyclohexyl-1-oxo-3H-isoindol-5-yl)oxy]butanoic acid has a molecular weight of 351.83 g/mol, XLogP of 3.87, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(6-chloro-2-cyclohexyl-1-oxo-3H-isoindol-5-yl)oxy]butanoic acid is sourced from PubChem (CID 10020865), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).