5-(4-hexylphenyl)-3-(4-octoxyphenyl)-1,3-oxazolidin-2-one

C29H41NO3 — CID 19956701

IUPAC5-(4-hexylphenyl)-3-(4-octoxyphenyl)-1,3-oxazolidin-2-one
SMILESCCCCCCCCOc1ccc(N2CC(c3ccc(CCCCCC)cc3)OC2=O)cc1
InChIInChI=1S/C29H41NO3/c1-3-5-7-9-10-12-22-32-27-20-18-26(19-21-27)30-23-28(33-29(30)31)25-16-14-24(15-17-25)13-11-8-6-4-2/h14-21,28H,3-13,22-23H2,1-2H3
InChIKeyHRDWZRGLGPXYHC-UHFFFAOYSA-N
MW451.65 g/mol
LogP8.25
Rot. Bonds15

About 5-(4-hexylphenyl)-3-(4-octoxyphenyl)-1,3-oxazolidin-2-one

5-(4-hexylphenyl)-3-(4-octoxyphenyl)-1,3-oxazolidin-2-one (PubChem CID 19956701) has the molecular formula C29H41NO3 and a molecular weight of 451.65 g/mol. Its IUPAC name is 5-(4-hexylphenyl)-3-(4-octoxyphenyl)-1,3-oxazolidin-2-one.

Molecular Properties

Compound Name5-(4-hexylphenyl)-3-(4-octoxyphenyl)-1,3-oxazolidin-2-one
PubChem CID19956701
Molecular FormulaC29H41NO3
Molecular Weight451.65 g/mol
Exact Mass451.31
IUPAC Name5-(4-hexylphenyl)-3-(4-octoxyphenyl)-1,3-oxazolidin-2-one
SMILESCCCCCCCCOc1ccc(N2CC(c3ccc(CCCCCC)cc3)OC2=O)cc1
InChIInChI=1S/C29H41NO3/c1-3-5-7-9-10-12-22-32-27-20-18-26(19-21-27)30-23-28(33-29(30)31)25-16-14-24(15-17-25)13-11-8-6-4-2/h14-21,28H,3-13,22-23H2,1-2H3
InChIKeyHRDWZRGLGPXYHC-UHFFFAOYSA-N
XLogP8.25
TPSA38.77 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds15
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500451.65
LogP ≤ 58.25
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 5-(4-hexylphenyl)-3-(4-octoxyphenyl)-1,3-oxazolidin-2-one?
The IUPAC name of 5-(4-hexylphenyl)-3-(4-octoxyphenyl)-1,3-oxazolidin-2-one (CID 19956701) is 5-(4-hexylphenyl)-3-(4-octoxyphenyl)-1,3-oxazolidin-2-one.
What is the SMILES notation for 5-(4-hexylphenyl)-3-(4-octoxyphenyl)-1,3-oxazolidin-2-one?
The canonical SMILES for 5-(4-hexylphenyl)-3-(4-octoxyphenyl)-1,3-oxazolidin-2-one is CCCCCCCCOc1ccc(N2CC(c3ccc(CCCCCC)cc3)OC2=O)cc1.
What is the InChIKey of 5-(4-hexylphenyl)-3-(4-octoxyphenyl)-1,3-oxazolidin-2-one?
The InChIKey is HRDWZRGLGPXYHC-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H41NO3/c1-3-5-7-9-10-12-22-32-27-20-18-26(19-21-27)30-23-28(33-29(30)31)25-16-14-24(15-17-25)13-11-8-6-4-2/h14-21,28H,3-13,22-23H2,1-2H3.
What are the key properties of 5-(4-hexylphenyl)-3-(4-octoxyphenyl)-1,3-oxazolidin-2-one?
5-(4-hexylphenyl)-3-(4-octoxyphenyl)-1,3-oxazolidin-2-one has a molecular weight of 451.65 g/mol, XLogP of 8.25, 15 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(4-hexylphenyl)-3-(4-octoxyphenyl)-1,3-oxazolidin-2-one is sourced from PubChem (CID 19956701), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).