2-(3-cyclohexyloxy-2-hydroxypropyl)isoindole-1,3-dione

C17H21NO4 — CID 2880936

IUPAC2-(3-cyclohexyloxy-2-hydroxypropyl)isoindole-1,3-dione
SMILESO=C1c2ccccc2C(=O)N1CC(O)COC1CCCCC1
InChIInChI=1S/C17H21NO4/c19-12(11-22-13-6-2-1-3-7-13)10-18-16(20)14-8-4-5-9-15(14)17(18)21/h4-5,8-9,12-13,19H,1-3,6-7,10-11H2
InChIKeyVUNFBRDUYLJCSJ-UHFFFAOYSA-N
MW303.36 g/mol
LogP1.99
Rot. Bonds5

About 2-(3-cyclohexyloxy-2-hydroxypropyl)isoindole-1,3-dione

2-(3-cyclohexyloxy-2-hydroxypropyl)isoindole-1,3-dione (PubChem CID 2880936) has the molecular formula C17H21NO4 and a molecular weight of 303.36 g/mol. Its IUPAC name is 2-(3-cyclohexyloxy-2-hydroxypropyl)isoindole-1,3-dione.

Molecular Properties

Compound Name2-(3-cyclohexyloxy-2-hydroxypropyl)isoindole-1,3-dione
PubChem CID2880936
Molecular FormulaC17H21NO4
Molecular Weight303.36 g/mol
Exact Mass303.15
IUPAC Name2-(3-cyclohexyloxy-2-hydroxypropyl)isoindole-1,3-dione
SMILESO=C1c2ccccc2C(=O)N1CC(O)COC1CCCCC1
InChIInChI=1S/C17H21NO4/c19-12(11-22-13-6-2-1-3-7-13)10-18-16(20)14-8-4-5-9-15(14)17(18)21/h4-5,8-9,12-13,19H,1-3,6-7,10-11H2
InChIKeyVUNFBRDUYLJCSJ-UHFFFAOYSA-N
XLogP1.99
TPSA66.84 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500303.36
LogP ≤ 51.99
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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-(3-cyclohexyloxy-2-hydroxypropyl)isoindole-1,3-dione?
The IUPAC name of 2-(3-cyclohexyloxy-2-hydroxypropyl)isoindole-1,3-dione (CID 2880936) is 2-(3-cyclohexyloxy-2-hydroxypropyl)isoindole-1,3-dione.
What is the SMILES notation for 2-(3-cyclohexyloxy-2-hydroxypropyl)isoindole-1,3-dione?
The canonical SMILES for 2-(3-cyclohexyloxy-2-hydroxypropyl)isoindole-1,3-dione is O=C1c2ccccc2C(=O)N1CC(O)COC1CCCCC1.
What is the InChIKey of 2-(3-cyclohexyloxy-2-hydroxypropyl)isoindole-1,3-dione?
The InChIKey is VUNFBRDUYLJCSJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H21NO4/c19-12(11-22-13-6-2-1-3-7-13)10-18-16(20)14-8-4-5-9-15(14)17(18)21/h4-5,8-9,12-13,19H,1-3,6-7,10-11H2.
What are the key properties of 2-(3-cyclohexyloxy-2-hydroxypropyl)isoindole-1,3-dione?
2-(3-cyclohexyloxy-2-hydroxypropyl)isoindole-1,3-dione has a molecular weight of 303.36 g/mol, XLogP of 1.99, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(3-cyclohexyloxy-2-hydroxypropyl)isoindole-1,3-dione is sourced from PubChem (CID 2880936), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).