tert-butyl 2-[4-[3-[4-(2-cyclohexylsulfanylethoxy)phenyl]-3-oxoprop-1-enyl]-2,6-dimethylphenoxy]-2-methylpropanoate

C33H44O5S — CID 67216982

About tert-butyl 2-[4-[3-[4-(2-cyclohexylsulfanylethoxy)phenyl]-3-oxoprop-1-enyl]-2,6-dimethylphenoxy]-2-methylpropanoate

tert-butyl 2-[4-[3-[4-(2-cyclohexylsulfanylethoxy)phenyl]-3-oxoprop-1-enyl]-2,6-dimethylphenoxy]-2-methylpropanoate (PubChem CID 67216982) has the molecular formula C33H44O5S and a molecular weight of 552.78 g/mol. Its IUPAC name is tert-butyl 2-[4-[3-[4-(2-cyclohexylsulfanylethoxy)phenyl]-3-oxoprop-1-enyl]-2,6-dimethylphenoxy]-2-methylpropanoate.

Molecular Properties

• Compound Name: tert-butyl 2-[4-[3-[4-(2-cyclohexylsulfanylethoxy)phenyl]-3-oxoprop-1-enyl]-2,6-dimethylphenoxy]-2-methylpropanoate
• PubChem CID: 67216982
• Molecular Formula: C33H44O5S
• Molecular Weight: 552.78 g/mol
• Exact Mass: 552.29
• IUPAC Name: tert-butyl 2-[4-[3-[4-(2-cyclohexylsulfanylethoxy)phenyl]-3-oxoprop-1-enyl]-2,6-dimethylphenoxy]-2-methylpropanoate
• SMILES: Cc1cc(C=CC(=O)c2ccc(OCCSC3CCCCC3)cc2)cc(C)c1OC(C)(C)C(=O)OC(C)(C)C
• InChI: InChI=1S/C33H44O5S/c1-23-21-25(22-24(2)30(23)37-33(6,7)31(35)38-32(3,4)5)13-18-29(34)26-14-16-27(17-15-26)36-19-20-39-28-11-9-8-10-12-28/h13-18,21-22,28H,8-12,19-20H2,1-7H3
• InChIKey: MOCHUZJXFXHOIW-UHFFFAOYSA-N
• XLogP: 8.14
• TPSA: 61.83 Ų
• H-Bond Acceptors: 6
• Rotatable Bonds: 11
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	552.78
LogP ≤ 5	8.14
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of tert-butyl 2-[4-[3-[4-(2-cyclohexylsulfanylethoxy)phenyl]-3-oxoprop-1-enyl]-2,6-dimethylphenoxy]-2-methylpropanoate?

The IUPAC name of tert-butyl 2-[4-[3-[4-(2-cyclohexylsulfanylethoxy)phenyl]-3-oxoprop-1-enyl]-2,6-dimethylphenoxy]-2-methylpropanoate (CID 67216982) is tert-butyl 2-[4-[3-[4-(2-cyclohexylsulfanylethoxy)phenyl]-3-oxoprop-1-enyl]-2,6-dimethylphenoxy]-2-methylpropanoate.

What is the SMILES notation for tert-butyl 2-[4-[3-[4-(2-cyclohexylsulfanylethoxy)phenyl]-3-oxoprop-1-enyl]-2,6-dimethylphenoxy]-2-methylpropanoate?

The canonical SMILES for tert-butyl 2-[4-[3-[4-(2-cyclohexylsulfanylethoxy)phenyl]-3-oxoprop-1-enyl]-2,6-dimethylphenoxy]-2-methylpropanoate is Cc1cc(C=CC(=O)c2ccc(OCCSC3CCCCC3)cc2)cc(C)c1OC(C)(C)C(=O)OC(C)(C)C.

What is the InChIKey of tert-butyl 2-[4-[3-[4-(2-cyclohexylsulfanylethoxy)phenyl]-3-oxoprop-1-enyl]-2,6-dimethylphenoxy]-2-methylpropanoate?

The InChIKey is MOCHUZJXFXHOIW-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H44O5S/c1-23-21-25(22-24(2)30(23)37-33(6,7)31(35)38-32(3,4)5)13-18-29(34)26-14-16-27(17-15-26)36-19-20-39-28-11-9-8-10-12-28/h13-18,21-22,28H,8-12,19-20H2,1-7H3.

What are the key properties of tert-butyl 2-[4-[3-[4-(2-cyclohexylsulfanylethoxy)phenyl]-3-oxoprop-1-enyl]-2,6-dimethylphenoxy]-2-methylpropanoate?

tert-butyl 2-[4-[3-[4-(2-cyclohexylsulfanylethoxy)phenyl]-3-oxoprop-1-enyl]-2,6-dimethylphenoxy]-2-methylpropanoate has a molecular weight of 552.78 g/mol, XLogP of 8.14, 11 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl 2-[4-[3-[4-(2-cyclohexylsulfanylethoxy)phenyl]-3-oxoprop-1-enyl]-2,6-dimethylphenoxy]-2-methylpropanoate is sourced from PubChem (CID 67216982), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).