4-methyl-4-[2-(4-nonoxyphenyl)ethyl]-1,3-oxazolidin-2-one

C21H33NO3 — CID 22618854

IUPAC4-methyl-4-[2-(4-nonoxyphenyl)ethyl]-1,3-oxazolidin-2-one
SMILESCCCCCCCCCOc1ccc(CCC2(C)COC(=O)N2)cc1
InChIInChI=1S/C21H33NO3/c1-3-4-5-6-7-8-9-16-24-19-12-10-18(11-13-19)14-15-21(2)17-25-20(23)22-21/h10-13H,3-9,14-17H2,1-2H3,(H,22,23)
InChIKeyWGYJAGFWCFLMFV-UHFFFAOYSA-N
MW347.50 g/mol
LogP5.25
Rot. Bonds12

About 4-methyl-4-[2-(4-nonoxyphenyl)ethyl]-1,3-oxazolidin-2-one

4-methyl-4-[2-(4-nonoxyphenyl)ethyl]-1,3-oxazolidin-2-one (PubChem CID 22618854) has the molecular formula C21H33NO3 and a molecular weight of 347.50 g/mol. Its IUPAC name is 4-methyl-4-[2-(4-nonoxyphenyl)ethyl]-1,3-oxazolidin-2-one.

Molecular Properties

Compound Name4-methyl-4-[2-(4-nonoxyphenyl)ethyl]-1,3-oxazolidin-2-one
PubChem CID22618854
Molecular FormulaC21H33NO3
Molecular Weight347.50 g/mol
Exact Mass347.25
IUPAC Name4-methyl-4-[2-(4-nonoxyphenyl)ethyl]-1,3-oxazolidin-2-one
SMILESCCCCCCCCCOc1ccc(CCC2(C)COC(=O)N2)cc1
InChIInChI=1S/C21H33NO3/c1-3-4-5-6-7-8-9-16-24-19-12-10-18(11-13-19)14-15-21(2)17-25-20(23)22-21/h10-13H,3-9,14-17H2,1-2H3,(H,22,23)
InChIKeyWGYJAGFWCFLMFV-UHFFFAOYSA-N
XLogP5.25
TPSA47.56 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds12
Heavy Atoms25
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500347.50
LogP ≤ 55.25
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

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Frequently Asked Questions

What is the IUPAC name of 4-methyl-4-[2-(4-nonoxyphenyl)ethyl]-1,3-oxazolidin-2-one?
The IUPAC name of 4-methyl-4-[2-(4-nonoxyphenyl)ethyl]-1,3-oxazolidin-2-one (CID 22618854) is 4-methyl-4-[2-(4-nonoxyphenyl)ethyl]-1,3-oxazolidin-2-one.
What is the SMILES notation for 4-methyl-4-[2-(4-nonoxyphenyl)ethyl]-1,3-oxazolidin-2-one?
The canonical SMILES for 4-methyl-4-[2-(4-nonoxyphenyl)ethyl]-1,3-oxazolidin-2-one is CCCCCCCCCOc1ccc(CCC2(C)COC(=O)N2)cc1.
What is the InChIKey of 4-methyl-4-[2-(4-nonoxyphenyl)ethyl]-1,3-oxazolidin-2-one?
The InChIKey is WGYJAGFWCFLMFV-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H33NO3/c1-3-4-5-6-7-8-9-16-24-19-12-10-18(11-13-19)14-15-21(2)17-25-20(23)22-21/h10-13H,3-9,14-17H2,1-2H3,(H,22,23).
What are the key properties of 4-methyl-4-[2-(4-nonoxyphenyl)ethyl]-1,3-oxazolidin-2-one?
4-methyl-4-[2-(4-nonoxyphenyl)ethyl]-1,3-oxazolidin-2-one has a molecular weight of 347.50 g/mol, XLogP of 5.25, 12 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-methyl-4-[2-(4-nonoxyphenyl)ethyl]-1,3-oxazolidin-2-one is sourced from PubChem (CID 22618854), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).