2-benzyl-4-cyclohex-3-en-1-yl-4-(4-methylsulfonylphenyl)-5H-1,3-oxazole

C23H25NO3S — CID 139808263

IUPAC2-benzyl-4-cyclohex-3-en-1-yl-4-(4-methylsulfonylphenyl)-5H-1,3-oxazole
SMILESCS(=O)(=O)c1ccc(C2(C3CC=CCC3)COC(Cc3ccccc3)=N2)cc1
InChIInChI=1S/C23H25NO3S/c1-28(25,26)21-14-12-20(13-15-21)23(19-10-6-3-7-11-19)17-27-22(24-23)16-18-8-4-2-5-9-18/h2-6,8-9,12-15,19H,7,10-11,16-17H2,1H3
InChIKeyBVBMJCBKOBYQDM-UHFFFAOYSA-N
MW395.52 g/mol
LogP4.31
Rot. Bonds5

About 2-benzyl-4-cyclohex-3-en-1-yl-4-(4-methylsulfonylphenyl)-5H-1,3-oxazole

2-benzyl-4-cyclohex-3-en-1-yl-4-(4-methylsulfonylphenyl)-5H-1,3-oxazole (PubChem CID 139808263) has the molecular formula C23H25NO3S and a molecular weight of 395.52 g/mol. Its IUPAC name is 2-benzyl-4-cyclohex-3-en-1-yl-4-(4-methylsulfonylphenyl)-5H-1,3-oxazole.

Molecular Properties

Compound Name2-benzyl-4-cyclohex-3-en-1-yl-4-(4-methylsulfonylphenyl)-5H-1,3-oxazole
PubChem CID139808263
Molecular FormulaC23H25NO3S
Molecular Weight395.52 g/mol
Exact Mass395.16
IUPAC Name2-benzyl-4-cyclohex-3-en-1-yl-4-(4-methylsulfonylphenyl)-5H-1,3-oxazole
SMILESCS(=O)(=O)c1ccc(C2(C3CC=CCC3)COC(Cc3ccccc3)=N2)cc1
InChIInChI=1S/C23H25NO3S/c1-28(25,26)21-14-12-20(13-15-21)23(19-10-6-3-7-11-19)17-27-22(24-23)16-18-8-4-2-5-9-18/h2-6,8-9,12-15,19H,7,10-11,16-17H2,1H3
InChIKeyBVBMJCBKOBYQDM-UHFFFAOYSA-N
XLogP4.31
TPSA55.73 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500395.52
LogP ≤ 54.31
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-benzyl-4-cyclohex-3-en-1-yl-4-(4-methylsulfonylphenyl)-5H-1,3-oxazole?
The IUPAC name of 2-benzyl-4-cyclohex-3-en-1-yl-4-(4-methylsulfonylphenyl)-5H-1,3-oxazole (CID 139808263) is 2-benzyl-4-cyclohex-3-en-1-yl-4-(4-methylsulfonylphenyl)-5H-1,3-oxazole.
What is the SMILES notation for 2-benzyl-4-cyclohex-3-en-1-yl-4-(4-methylsulfonylphenyl)-5H-1,3-oxazole?
The canonical SMILES for 2-benzyl-4-cyclohex-3-en-1-yl-4-(4-methylsulfonylphenyl)-5H-1,3-oxazole is CS(=O)(=O)c1ccc(C2(C3CC=CCC3)COC(Cc3ccccc3)=N2)cc1.
What is the InChIKey of 2-benzyl-4-cyclohex-3-en-1-yl-4-(4-methylsulfonylphenyl)-5H-1,3-oxazole?
The InChIKey is BVBMJCBKOBYQDM-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H25NO3S/c1-28(25,26)21-14-12-20(13-15-21)23(19-10-6-3-7-11-19)17-27-22(24-23)16-18-8-4-2-5-9-18/h2-6,8-9,12-15,19H,7,10-11,16-17H2,1H3.
What are the key properties of 2-benzyl-4-cyclohex-3-en-1-yl-4-(4-methylsulfonylphenyl)-5H-1,3-oxazole?
2-benzyl-4-cyclohex-3-en-1-yl-4-(4-methylsulfonylphenyl)-5H-1,3-oxazole has a molecular weight of 395.52 g/mol, XLogP of 4.31, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-benzyl-4-cyclohex-3-en-1-yl-4-(4-methylsulfonylphenyl)-5H-1,3-oxazole is sourced from PubChem (CID 139808263), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).