1-(4-hexylphenyl)-5-(hydroxymethyl)pyrrolidin-2-one

C17H25NO2 — CID 70667381

IUPAC1-(4-hexylphenyl)-5-(hydroxymethyl)pyrrolidin-2-one
SMILESCCCCCCc1ccc(N2C(=O)CCC2CO)cc1
InChIInChI=1S/C17H25NO2/c1-2-3-4-5-6-14-7-9-15(10-8-14)18-16(13-19)11-12-17(18)20/h7-10,16,19H,2-6,11-13H2,1H3
InChIKeyCNJHXQARCOPLBC-UHFFFAOYSA-N
MW275.39 g/mol
LogP3.30
Rot. Bonds7

About 1-(4-hexylphenyl)-5-(hydroxymethyl)pyrrolidin-2-one

1-(4-hexylphenyl)-5-(hydroxymethyl)pyrrolidin-2-one (PubChem CID 70667381) has the molecular formula C17H25NO2 and a molecular weight of 275.39 g/mol. Its IUPAC name is 1-(4-hexylphenyl)-5-(hydroxymethyl)pyrrolidin-2-one.

Molecular Properties

Compound Name1-(4-hexylphenyl)-5-(hydroxymethyl)pyrrolidin-2-one
PubChem CID70667381
Molecular FormulaC17H25NO2
Molecular Weight275.39 g/mol
Exact Mass275.19
IUPAC Name1-(4-hexylphenyl)-5-(hydroxymethyl)pyrrolidin-2-one
SMILESCCCCCCc1ccc(N2C(=O)CCC2CO)cc1
InChIInChI=1S/C17H25NO2/c1-2-3-4-5-6-14-7-9-15(10-8-14)18-16(13-19)11-12-17(18)20/h7-10,16,19H,2-6,11-13H2,1H3
InChIKeyCNJHXQARCOPLBC-UHFFFAOYSA-N
XLogP3.30
TPSA40.54 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds7
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500275.39
LogP ≤ 53.30
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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 1-(4-hexylphenyl)-5-(hydroxymethyl)pyrrolidin-2-one?
The IUPAC name of 1-(4-hexylphenyl)-5-(hydroxymethyl)pyrrolidin-2-one (CID 70667381) is 1-(4-hexylphenyl)-5-(hydroxymethyl)pyrrolidin-2-one.
What is the SMILES notation for 1-(4-hexylphenyl)-5-(hydroxymethyl)pyrrolidin-2-one?
The canonical SMILES for 1-(4-hexylphenyl)-5-(hydroxymethyl)pyrrolidin-2-one is CCCCCCc1ccc(N2C(=O)CCC2CO)cc1.
What is the InChIKey of 1-(4-hexylphenyl)-5-(hydroxymethyl)pyrrolidin-2-one?
The InChIKey is CNJHXQARCOPLBC-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H25NO2/c1-2-3-4-5-6-14-7-9-15(10-8-14)18-16(13-19)11-12-17(18)20/h7-10,16,19H,2-6,11-13H2,1H3.
What are the key properties of 1-(4-hexylphenyl)-5-(hydroxymethyl)pyrrolidin-2-one?
1-(4-hexylphenyl)-5-(hydroxymethyl)pyrrolidin-2-one has a molecular weight of 275.39 g/mol, XLogP of 3.30, 7 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4-hexylphenyl)-5-(hydroxymethyl)pyrrolidin-2-one is sourced from PubChem (CID 70667381), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).