5-octoxy-1-[(4-phenylphenyl)methyl]pyrrolidin-2-one

C25H33NO2 — CID 3077974

IUPAC5-octoxy-1-[(4-phenylphenyl)methyl]pyrrolidin-2-one
SMILESCCCCCCCCOC1CCC(=O)N1Cc1ccc(-c2ccccc2)cc1
InChIInChI=1S/C25H33NO2/c1-2-3-4-5-6-10-19-28-25-18-17-24(27)26(25)20-21-13-15-23(16-14-21)22-11-8-7-9-12-22/h7-9,11-16,25H,2-6,10,17-20H2,1H3
InChIKeyAIIABJVBUUNQSQ-UHFFFAOYSA-N
MW379.54 g/mol
LogP6.18
Rot. Bonds11

About 5-octoxy-1-[(4-phenylphenyl)methyl]pyrrolidin-2-one

5-octoxy-1-[(4-phenylphenyl)methyl]pyrrolidin-2-one (PubChem CID 3077974) has the molecular formula C25H33NO2 and a molecular weight of 379.54 g/mol. Its IUPAC name is 5-octoxy-1-[(4-phenylphenyl)methyl]pyrrolidin-2-one.

Molecular Properties

Compound Name5-octoxy-1-[(4-phenylphenyl)methyl]pyrrolidin-2-one
PubChem CID3077974
Molecular FormulaC25H33NO2
Molecular Weight379.54 g/mol
Exact Mass379.25
IUPAC Name5-octoxy-1-[(4-phenylphenyl)methyl]pyrrolidin-2-one
SMILESCCCCCCCCOC1CCC(=O)N1Cc1ccc(-c2ccccc2)cc1
InChIInChI=1S/C25H33NO2/c1-2-3-4-5-6-10-19-28-25-18-17-24(27)26(25)20-21-13-15-23(16-14-21)22-11-8-7-9-12-22/h7-9,11-16,25H,2-6,10,17-20H2,1H3
InChIKeyAIIABJVBUUNQSQ-UHFFFAOYSA-N
XLogP6.18
TPSA29.54 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds11
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500379.54
LogP ≤ 56.18
H-Bond Donors ≤ 50
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 5-octoxy-1-[(4-phenylphenyl)methyl]pyrrolidin-2-one?
The IUPAC name of 5-octoxy-1-[(4-phenylphenyl)methyl]pyrrolidin-2-one (CID 3077974) is 5-octoxy-1-[(4-phenylphenyl)methyl]pyrrolidin-2-one.
What is the SMILES notation for 5-octoxy-1-[(4-phenylphenyl)methyl]pyrrolidin-2-one?
The canonical SMILES for 5-octoxy-1-[(4-phenylphenyl)methyl]pyrrolidin-2-one is CCCCCCCCOC1CCC(=O)N1Cc1ccc(-c2ccccc2)cc1.
What is the InChIKey of 5-octoxy-1-[(4-phenylphenyl)methyl]pyrrolidin-2-one?
The InChIKey is AIIABJVBUUNQSQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H33NO2/c1-2-3-4-5-6-10-19-28-25-18-17-24(27)26(25)20-21-13-15-23(16-14-21)22-11-8-7-9-12-22/h7-9,11-16,25H,2-6,10,17-20H2,1H3.
What are the key properties of 5-octoxy-1-[(4-phenylphenyl)methyl]pyrrolidin-2-one?
5-octoxy-1-[(4-phenylphenyl)methyl]pyrrolidin-2-one has a molecular weight of 379.54 g/mol, XLogP of 6.18, 11 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 5-octoxy-1-[(4-phenylphenyl)methyl]pyrrolidin-2-one is sourced from PubChem (CID 3077974), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).