2-(1-cyclohexyl-3-methoxypropyl)isoindole-1,3-dione

C18H23NO3 — CID 21460532

IUPAC2-(1-cyclohexyl-3-methoxypropyl)isoindole-1,3-dione
SMILESCOCCC(C1CCCCC1)N1C(=O)c2ccccc2C1=O
InChIInChI=1S/C18H23NO3/c1-22-12-11-16(13-7-3-2-4-8-13)19-17(20)14-9-5-6-10-15(14)18(19)21/h5-6,9-10,13,16H,2-4,7-8,11-12H2,1H3
InChIKeyNIRRAUQSXSIQCM-UHFFFAOYSA-N
MW301.39 g/mol
LogP3.27
Rot. Bonds5

About 2-(1-cyclohexyl-3-methoxypropyl)isoindole-1,3-dione

2-(1-cyclohexyl-3-methoxypropyl)isoindole-1,3-dione (PubChem CID 21460532) has the molecular formula C18H23NO3 and a molecular weight of 301.39 g/mol. Its IUPAC name is 2-(1-cyclohexyl-3-methoxypropyl)isoindole-1,3-dione.

Molecular Properties

Compound Name2-(1-cyclohexyl-3-methoxypropyl)isoindole-1,3-dione
PubChem CID21460532
Molecular FormulaC18H23NO3
Molecular Weight301.39 g/mol
Exact Mass301.17
IUPAC Name2-(1-cyclohexyl-3-methoxypropyl)isoindole-1,3-dione
SMILESCOCCC(C1CCCCC1)N1C(=O)c2ccccc2C1=O
InChIInChI=1S/C18H23NO3/c1-22-12-11-16(13-7-3-2-4-8-13)19-17(20)14-9-5-6-10-15(14)18(19)21/h5-6,9-10,13,16H,2-4,7-8,11-12H2,1H3
InChIKeyNIRRAUQSXSIQCM-UHFFFAOYSA-N
XLogP3.27
TPSA46.61 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500301.39
LogP ≤ 53.27
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-(1-cyclohexyl-3-methoxypropyl)isoindole-1,3-dione?
The IUPAC name of 2-(1-cyclohexyl-3-methoxypropyl)isoindole-1,3-dione (CID 21460532) is 2-(1-cyclohexyl-3-methoxypropyl)isoindole-1,3-dione.
What is the SMILES notation for 2-(1-cyclohexyl-3-methoxypropyl)isoindole-1,3-dione?
The canonical SMILES for 2-(1-cyclohexyl-3-methoxypropyl)isoindole-1,3-dione is COCCC(C1CCCCC1)N1C(=O)c2ccccc2C1=O.
What is the InChIKey of 2-(1-cyclohexyl-3-methoxypropyl)isoindole-1,3-dione?
The InChIKey is NIRRAUQSXSIQCM-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H23NO3/c1-22-12-11-16(13-7-3-2-4-8-13)19-17(20)14-9-5-6-10-15(14)18(19)21/h5-6,9-10,13,16H,2-4,7-8,11-12H2,1H3.
What are the key properties of 2-(1-cyclohexyl-3-methoxypropyl)isoindole-1,3-dione?
2-(1-cyclohexyl-3-methoxypropyl)isoindole-1,3-dione has a molecular weight of 301.39 g/mol, XLogP of 3.27, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(1-cyclohexyl-3-methoxypropyl)isoindole-1,3-dione is sourced from PubChem (CID 21460532), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).