1-[5-[4-[(E)-but-2-enoxy]-2,6-dimethylphenoxy]pentylsulfonyl]-N-methoxy-3-phenylpropan-2-imine

C27H37NO5S — CID 161425475

About 1-[5-[4-[(E)-but-2-enoxy]-2,6-dimethylphenoxy]pentylsulfonyl]-N-methoxy-3-phenylpropan-2-imine

1-[5-[4-[(E)-but-2-enoxy]-2,6-dimethylphenoxy]pentylsulfonyl]-N-methoxy-3-phenylpropan-2-imine (PubChem CID 161425475) has the molecular formula C27H37NO5S and a molecular weight of 487.66 g/mol. Its IUPAC name is 1-[5-[4-[(E)-but-2-enoxy]-2,6-dimethylphenoxy]pentylsulfonyl]-N-methoxy-3-phenylpropan-2-imine.

Molecular Properties

• Compound Name: 1-[5-[4-[(E)-but-2-enoxy]-2,6-dimethylphenoxy]pentylsulfonyl]-N-methoxy-3-phenylpropan-2-imine
• PubChem CID: 161425475
• Molecular Formula: C27H37NO5S
• Molecular Weight: 487.66 g/mol
• Exact Mass: 487.24
• IUPAC Name: 1-[5-[4-[(E)-but-2-enoxy]-2,6-dimethylphenoxy]pentylsulfonyl]-N-methoxy-3-phenylpropan-2-imine
• SMILES: C/C=C/COc1cc(C)c(OCCCCCS(=O)(=O)CC(Cc2ccccc2)=NOC)c(C)c1
• InChI: InChI=1S/C27H37NO5S/c1-5-6-15-32-26-18-22(2)27(23(3)19-26)33-16-11-8-12-17-34(29,30)21-25(28-31-4)20-24-13-9-7-10-14-24/h5-7,9-10,13-14,18-19H,8,11-12,15-17,20-21H2,1-4H3/b6-5+,28-25?
• InChIKey: CDOYDEUZVBHAJR-RJJBVWNXSA-N
• XLogP: 5.47
• TPSA: 74.19 Ų
• H-Bond Acceptors: 6
• Rotatable Bonds: 15
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	487.66
LogP ≤ 5	5.47
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': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 1-[5-[4-[(E)-but-2-enoxy]-2,6-dimethylphenoxy]pentylsulfonyl]-N-methoxy-3-phenylpropan-2-imine?

The IUPAC name of 1-[5-[4-[(E)-but-2-enoxy]-2,6-dimethylphenoxy]pentylsulfonyl]-N-methoxy-3-phenylpropan-2-imine (CID 161425475) is 1-[5-[4-[(E)-but-2-enoxy]-2,6-dimethylphenoxy]pentylsulfonyl]-N-methoxy-3-phenylpropan-2-imine.

What is the SMILES notation for 1-[5-[4-[(E)-but-2-enoxy]-2,6-dimethylphenoxy]pentylsulfonyl]-N-methoxy-3-phenylpropan-2-imine?

The canonical SMILES for 1-[5-[4-[(E)-but-2-enoxy]-2,6-dimethylphenoxy]pentylsulfonyl]-N-methoxy-3-phenylpropan-2-imine is C/C=C/COc1cc(C)c(OCCCCCS(=O)(=O)CC(Cc2ccccc2)=NOC)c(C)c1.

What is the InChIKey of 1-[5-[4-[(E)-but-2-enoxy]-2,6-dimethylphenoxy]pentylsulfonyl]-N-methoxy-3-phenylpropan-2-imine?

The InChIKey is CDOYDEUZVBHAJR-RJJBVWNXSA-N. The full InChI is InChI=1S/C27H37NO5S/c1-5-6-15-32-26-18-22(2)27(23(3)19-26)33-16-11-8-12-17-34(29,30)21-25(28-31-4)20-24-13-9-7-10-14-24/h5-7,9-10,13-14,18-19H,8,11-12,15-17,20-21H2,1-4H3/b6-5+,28-25?.

What are the key properties of 1-[5-[4-[(E)-but-2-enoxy]-2,6-dimethylphenoxy]pentylsulfonyl]-N-methoxy-3-phenylpropan-2-imine?

1-[5-[4-[(E)-but-2-enoxy]-2,6-dimethylphenoxy]pentylsulfonyl]-N-methoxy-3-phenylpropan-2-imine has a molecular weight of 487.66 g/mol, XLogP of 5.47, 15 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[5-[4-[(E)-but-2-enoxy]-2,6-dimethylphenoxy]pentylsulfonyl]-N-methoxy-3-phenylpropan-2-imine is sourced from PubChem (CID 161425475), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).