1-[(4-methoxyphenyl)methyl]-5-octoxypyrrolidin-2-one

C20H31NO3 — CID 3077969

IUPAC1-[(4-methoxyphenyl)methyl]-5-octoxypyrrolidin-2-one
SMILESCCCCCCCCOC1CCC(=O)N1Cc1ccc(OC)cc1
InChIInChI=1S/C20H31NO3/c1-3-4-5-6-7-8-15-24-20-14-13-19(22)21(20)16-17-9-11-18(23-2)12-10-17/h9-12,20H,3-8,13-16H2,1-2H3
InChIKeyQLXBIXNNBXFFIM-UHFFFAOYSA-N
MW333.47 g/mol
LogP4.52
Rot. Bonds11

About 1-[(4-methoxyphenyl)methyl]-5-octoxypyrrolidin-2-one

1-[(4-methoxyphenyl)methyl]-5-octoxypyrrolidin-2-one (PubChem CID 3077969) has the molecular formula C20H31NO3 and a molecular weight of 333.47 g/mol. Its IUPAC name is 1-[(4-methoxyphenyl)methyl]-5-octoxypyrrolidin-2-one.

Molecular Properties

Compound Name1-[(4-methoxyphenyl)methyl]-5-octoxypyrrolidin-2-one
PubChem CID3077969
Molecular FormulaC20H31NO3
Molecular Weight333.47 g/mol
Exact Mass333.23
IUPAC Name1-[(4-methoxyphenyl)methyl]-5-octoxypyrrolidin-2-one
SMILESCCCCCCCCOC1CCC(=O)N1Cc1ccc(OC)cc1
InChIInChI=1S/C20H31NO3/c1-3-4-5-6-7-8-15-24-20-14-13-19(22)21(20)16-17-9-11-18(23-2)12-10-17/h9-12,20H,3-8,13-16H2,1-2H3
InChIKeyQLXBIXNNBXFFIM-UHFFFAOYSA-N
XLogP4.52
TPSA38.77 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds11
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500333.47
LogP ≤ 54.52
H-Bond Donors ≤ 50
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 1-[(4-methoxyphenyl)methyl]-5-octoxypyrrolidin-2-one?
The IUPAC name of 1-[(4-methoxyphenyl)methyl]-5-octoxypyrrolidin-2-one (CID 3077969) is 1-[(4-methoxyphenyl)methyl]-5-octoxypyrrolidin-2-one.
What is the SMILES notation for 1-[(4-methoxyphenyl)methyl]-5-octoxypyrrolidin-2-one?
The canonical SMILES for 1-[(4-methoxyphenyl)methyl]-5-octoxypyrrolidin-2-one is CCCCCCCCOC1CCC(=O)N1Cc1ccc(OC)cc1.
What is the InChIKey of 1-[(4-methoxyphenyl)methyl]-5-octoxypyrrolidin-2-one?
The InChIKey is QLXBIXNNBXFFIM-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H31NO3/c1-3-4-5-6-7-8-15-24-20-14-13-19(22)21(20)16-17-9-11-18(23-2)12-10-17/h9-12,20H,3-8,13-16H2,1-2H3.
What are the key properties of 1-[(4-methoxyphenyl)methyl]-5-octoxypyrrolidin-2-one?
1-[(4-methoxyphenyl)methyl]-5-octoxypyrrolidin-2-one has a molecular weight of 333.47 g/mol, XLogP of 4.52, 11 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(4-methoxyphenyl)methyl]-5-octoxypyrrolidin-2-one is sourced from PubChem (CID 3077969), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).