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

C19H24ClNO4 — CID 10338886

IUPAC4-[[6-chloro-2-(2-methylcyclohexyl)-1-oxo-3H-isoindol-5-yl]oxy]butanoic acid
SMILESCC1CCCCC1N1Cc2cc(OCCCC(=O)O)c(Cl)cc2C1=O
InChIInChI=1S/C19H24ClNO4/c1-12-5-2-3-6-16(12)21-11-13-9-17(25-8-4-7-18(22)23)15(20)10-14(13)19(21)24/h9-10,12,16H,2-8,11H2,1H3,(H,22,23)
InChIKeyPNWFKLQJCWEVHB-UHFFFAOYSA-N
MW365.86 g/mol
LogP4.12
Rot. Bonds6

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

4-[[6-chloro-2-(2-methylcyclohexyl)-1-oxo-3H-isoindol-5-yl]oxy]butanoic acid (PubChem CID 10338886) has the molecular formula C19H24ClNO4 and a molecular weight of 365.86 g/mol. Its IUPAC name is 4-[[6-chloro-2-(2-methylcyclohexyl)-1-oxo-3H-isoindol-5-yl]oxy]butanoic acid.

Molecular Properties

Compound Name4-[[6-chloro-2-(2-methylcyclohexyl)-1-oxo-3H-isoindol-5-yl]oxy]butanoic acid
PubChem CID10338886
Molecular FormulaC19H24ClNO4
Molecular Weight365.86 g/mol
Exact Mass365.14
IUPAC Name4-[[6-chloro-2-(2-methylcyclohexyl)-1-oxo-3H-isoindol-5-yl]oxy]butanoic acid
SMILESCC1CCCCC1N1Cc2cc(OCCCC(=O)O)c(Cl)cc2C1=O
InChIInChI=1S/C19H24ClNO4/c1-12-5-2-3-6-16(12)21-11-13-9-17(25-8-4-7-18(22)23)15(20)10-14(13)19(21)24/h9-10,12,16H,2-8,11H2,1H3,(H,22,23)
InChIKeyPNWFKLQJCWEVHB-UHFFFAOYSA-N
XLogP4.12
TPSA66.84 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500365.86
LogP ≤ 54.12
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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Frequently Asked Questions

What is the IUPAC name of 4-[[6-chloro-2-(2-methylcyclohexyl)-1-oxo-3H-isoindol-5-yl]oxy]butanoic acid?
The IUPAC name of 4-[[6-chloro-2-(2-methylcyclohexyl)-1-oxo-3H-isoindol-5-yl]oxy]butanoic acid (CID 10338886) is 4-[[6-chloro-2-(2-methylcyclohexyl)-1-oxo-3H-isoindol-5-yl]oxy]butanoic acid.
What is the SMILES notation for 4-[[6-chloro-2-(2-methylcyclohexyl)-1-oxo-3H-isoindol-5-yl]oxy]butanoic acid?
The canonical SMILES for 4-[[6-chloro-2-(2-methylcyclohexyl)-1-oxo-3H-isoindol-5-yl]oxy]butanoic acid is CC1CCCCC1N1Cc2cc(OCCCC(=O)O)c(Cl)cc2C1=O.
What is the InChIKey of 4-[[6-chloro-2-(2-methylcyclohexyl)-1-oxo-3H-isoindol-5-yl]oxy]butanoic acid?
The InChIKey is PNWFKLQJCWEVHB-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H24ClNO4/c1-12-5-2-3-6-16(12)21-11-13-9-17(25-8-4-7-18(22)23)15(20)10-14(13)19(21)24/h9-10,12,16H,2-8,11H2,1H3,(H,22,23).
What are the key properties of 4-[[6-chloro-2-(2-methylcyclohexyl)-1-oxo-3H-isoindol-5-yl]oxy]butanoic acid?
4-[[6-chloro-2-(2-methylcyclohexyl)-1-oxo-3H-isoindol-5-yl]oxy]butanoic acid has a molecular weight of 365.86 g/mol, XLogP of 4.12, 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-(2-methylcyclohexyl)-1-oxo-3H-isoindol-5-yl]oxy]butanoic acid is sourced from PubChem (CID 10338886), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).