2-benzyl-3-pentoxy-1,2-dihydropyrrol-5-one

C16H21NO2 — CID 137492117

IUPAC2-benzyl-3-pentoxy-1,2-dihydropyrrol-5-one
SMILESCCCCCOC1=CC(=O)NC1Cc1ccccc1
InChIInChI=1S/C16H21NO2/c1-2-3-7-10-19-15-12-16(18)17-14(15)11-13-8-5-4-6-9-13/h4-6,8-9,12,14H,2-3,7,10-11H2,1H3,(H,17,18)
InChIKeySZIAOYVEUWTJBV-UHFFFAOYSA-N
MW259.35 g/mol
LogP2.82
Rot. Bonds7

About 2-benzyl-3-pentoxy-1,2-dihydropyrrol-5-one

2-benzyl-3-pentoxy-1,2-dihydropyrrol-5-one (PubChem CID 137492117) has the molecular formula C16H21NO2 and a molecular weight of 259.35 g/mol. Its IUPAC name is 2-benzyl-3-pentoxy-1,2-dihydropyrrol-5-one.

Molecular Properties

Compound Name2-benzyl-3-pentoxy-1,2-dihydropyrrol-5-one
PubChem CID137492117
Molecular FormulaC16H21NO2
Molecular Weight259.35 g/mol
Exact Mass259.16
IUPAC Name2-benzyl-3-pentoxy-1,2-dihydropyrrol-5-one
SMILESCCCCCOC1=CC(=O)NC1Cc1ccccc1
InChIInChI=1S/C16H21NO2/c1-2-3-7-10-19-15-12-16(18)17-14(15)11-13-8-5-4-6-9-13/h4-6,8-9,12,14H,2-3,7,10-11H2,1H3,(H,17,18)
InChIKeySZIAOYVEUWTJBV-UHFFFAOYSA-N
XLogP2.82
TPSA38.33 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds7
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500259.35
LogP ≤ 52.82
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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Related Compounds

(2S)-2-benzyl-3-(2-phenylethoxy)-1,2-dihydropyrrol-5-one
CID 137492079
(2R)-2-benzyl-3-methoxy-1,2-dihydropyrrol-5-one
CID 102003172
4-[(2-benzyl-5-oxo-1,2-dihydropyrrol-3-yl)oxymethyl]benzonitrile
CID 137492025
[(2S)-2-benzyl-5-oxo-1,2-dihydropyrrol-3-yl] benzoate
CID 57414043
3-decoxypropylbenzene
CID 150065328
2-pentoxyethylbenzene
CID 3022447
2-benzyl-6-methyl-2,3-dihydro-1,3-thiazin-4-one
CID 13155804
3-benzyl-1-pentyl-1,4-diazepane-2,5-dione
CID 64881775
5-benzyl-3-hexyl-2-methylimidazolidin-4-one
CID 83263610
1-benzyl-7-octoxy-1,2,3,4-tetrahydroisoquinoline
CID 141386666
4-octadecoxybutylbenzene
CID 70977182
azane;hexoxymethylbenzene
CID 174805489

Frequently Asked Questions

What is the IUPAC name of 2-benzyl-3-pentoxy-1,2-dihydropyrrol-5-one?
The IUPAC name of 2-benzyl-3-pentoxy-1,2-dihydropyrrol-5-one (CID 137492117) is 2-benzyl-3-pentoxy-1,2-dihydropyrrol-5-one.
What is the SMILES notation for 2-benzyl-3-pentoxy-1,2-dihydropyrrol-5-one?
The canonical SMILES for 2-benzyl-3-pentoxy-1,2-dihydropyrrol-5-one is CCCCCOC1=CC(=O)NC1Cc1ccccc1.
What is the InChIKey of 2-benzyl-3-pentoxy-1,2-dihydropyrrol-5-one?
The InChIKey is SZIAOYVEUWTJBV-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H21NO2/c1-2-3-7-10-19-15-12-16(18)17-14(15)11-13-8-5-4-6-9-13/h4-6,8-9,12,14H,2-3,7,10-11H2,1H3,(H,17,18).
What are the key properties of 2-benzyl-3-pentoxy-1,2-dihydropyrrol-5-one?
2-benzyl-3-pentoxy-1,2-dihydropyrrol-5-one has a molecular weight of 259.35 g/mol, XLogP of 2.82, 7 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-benzyl-3-pentoxy-1,2-dihydropyrrol-5-one is sourced from PubChem (CID 137492117), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).