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

C23H23NO3S — CID 18701626

IUPAC2-benzyl-5-cyclohex-2-en-1-yl-4-(4-methylsulfonylphenyl)-1,3-oxazole
SMILESCS(=O)(=O)c1ccc(-c2nc(Cc3ccccc3)oc2C2C=CCCC2)cc1
InChIInChI=1S/C23H23NO3S/c1-28(25,26)20-14-12-18(13-15-20)22-23(19-10-6-3-7-11-19)27-21(24-22)16-17-8-4-2-5-9-17/h2,4-6,8-10,12-15,19H,3,7,11,16H2,1H3
InChIKeyOKICIXZCHDZEJJ-UHFFFAOYSA-N
MW393.51 g/mol
LogP5.16
Rot. Bonds5

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

2-benzyl-5-cyclohex-2-en-1-yl-4-(4-methylsulfonylphenyl)-1,3-oxazole (PubChem CID 18701626) has the molecular formula C23H23NO3S and a molecular weight of 393.51 g/mol. Its IUPAC name is 2-benzyl-5-cyclohex-2-en-1-yl-4-(4-methylsulfonylphenyl)-1,3-oxazole.

Molecular Properties

Compound Name2-benzyl-5-cyclohex-2-en-1-yl-4-(4-methylsulfonylphenyl)-1,3-oxazole
PubChem CID18701626
Molecular FormulaC23H23NO3S
Molecular Weight393.51 g/mol
Exact Mass393.14
IUPAC Name2-benzyl-5-cyclohex-2-en-1-yl-4-(4-methylsulfonylphenyl)-1,3-oxazole
SMILESCS(=O)(=O)c1ccc(-c2nc(Cc3ccccc3)oc2C2C=CCCC2)cc1
InChIInChI=1S/C23H23NO3S/c1-28(25,26)20-14-12-18(13-15-20)22-23(19-10-6-3-7-11-19)27-21(24-22)16-17-8-4-2-5-9-17/h2,4-6,8-10,12-15,19H,3,7,11,16H2,1H3
InChIKeyOKICIXZCHDZEJJ-UHFFFAOYSA-N
XLogP5.16
TPSA60.17 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500393.51
LogP ≤ 55.16
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-5-cyclohex-2-en-1-yl-4-(4-methylsulfonylphenyl)-1,3-oxazole?
The IUPAC name of 2-benzyl-5-cyclohex-2-en-1-yl-4-(4-methylsulfonylphenyl)-1,3-oxazole (CID 18701626) is 2-benzyl-5-cyclohex-2-en-1-yl-4-(4-methylsulfonylphenyl)-1,3-oxazole.
What is the SMILES notation for 2-benzyl-5-cyclohex-2-en-1-yl-4-(4-methylsulfonylphenyl)-1,3-oxazole?
The canonical SMILES for 2-benzyl-5-cyclohex-2-en-1-yl-4-(4-methylsulfonylphenyl)-1,3-oxazole is CS(=O)(=O)c1ccc(-c2nc(Cc3ccccc3)oc2C2C=CCCC2)cc1.
What is the InChIKey of 2-benzyl-5-cyclohex-2-en-1-yl-4-(4-methylsulfonylphenyl)-1,3-oxazole?
The InChIKey is OKICIXZCHDZEJJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H23NO3S/c1-28(25,26)20-14-12-18(13-15-20)22-23(19-10-6-3-7-11-19)27-21(24-22)16-17-8-4-2-5-9-17/h2,4-6,8-10,12-15,19H,3,7,11,16H2,1H3.
What are the key properties of 2-benzyl-5-cyclohex-2-en-1-yl-4-(4-methylsulfonylphenyl)-1,3-oxazole?
2-benzyl-5-cyclohex-2-en-1-yl-4-(4-methylsulfonylphenyl)-1,3-oxazole has a molecular weight of 393.51 g/mol, XLogP of 5.16, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-benzyl-5-cyclohex-2-en-1-yl-4-(4-methylsulfonylphenyl)-1,3-oxazole is sourced from PubChem (CID 18701626), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).