2-[2-[2-[[5-[2-[4-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]phenyl]ethenyl]-2-pyridinyl]oxy]ethoxy]ethoxy]ethyl 4-methylbenzenesulfonate

C32H40N2O8S — CID 75218428

About 2-[2-[2-[[5-[2-[4-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]phenyl]ethenyl]-2-pyridinyl]oxy]ethoxy]ethoxy]ethyl 4-methylbenzenesulfonate

2-[2-[2-[[5-[2-[4-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]phenyl]ethenyl]-2-pyridinyl]oxy]ethoxy]ethoxy]ethyl 4-methylbenzenesulfonate (PubChem CID 75218428) has the molecular formula C32H40N2O8S and a molecular weight of 612.75 g/mol. Its IUPAC name is 2-[2-[2-[[5-[2-[4-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]phenyl]ethenyl]-2-pyridinyl]oxy]ethoxy]ethoxy]ethyl 4-methylbenzenesulfonate.

Molecular Properties

• Compound Name: 2-[2-[2-[[5-[2-[4-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]phenyl]ethenyl]-2-pyridinyl]oxy]ethoxy]ethoxy]ethyl 4-methylbenzenesulfonate
• PubChem CID: 75218428
• Molecular Formula: C32H40N2O8S
• Molecular Weight: 612.75 g/mol
• Exact Mass: 612.25
• IUPAC Name: 2-[2-[2-[[5-[2-[4-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]phenyl]ethenyl]-2-pyridinyl]oxy]ethoxy]ethoxy]ethyl 4-methylbenzenesulfonate
• SMILES: Cc1ccc(S(=O)(=O)OCCOCCOCCOc2ccc(C=Cc3ccc(N(C)C(=O)OC(C)(C)C)cc3)cn2)cc1
• InChI: InChI=1S/C32H40N2O8S/c1-25-6-15-29(16-7-25)43(36,37)41-23-21-39-19-18-38-20-22-40-30-17-12-27(24-33-30)9-8-26-10-13-28(14-11-26)34(5)31(35)42-32(2,3)4/h6-17,24H,18-23H2,1-5H3
• InChIKey: MDBUGPWBKWJULZ-UHFFFAOYSA-N
• XLogP: 5.75
• TPSA: 113.49 Ų
• H-Bond Acceptors: 9
• Rotatable Bonds: 15
• Heavy Atoms: 43
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	612.75
LogP ≤ 5	5.75
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 2-[2-[2-[[5-[2-[4-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]phenyl]ethenyl]-2-pyridinyl]oxy]ethoxy]ethoxy]ethyl 4-methylbenzenesulfonate?

The IUPAC name of 2-[2-[2-[[5-[2-[4-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]phenyl]ethenyl]-2-pyridinyl]oxy]ethoxy]ethoxy]ethyl 4-methylbenzenesulfonate (CID 75218428) is 2-[2-[2-[[5-[2-[4-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]phenyl]ethenyl]-2-pyridinyl]oxy]ethoxy]ethoxy]ethyl 4-methylbenzenesulfonate.

What is the SMILES notation for 2-[2-[2-[[5-[2-[4-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]phenyl]ethenyl]-2-pyridinyl]oxy]ethoxy]ethoxy]ethyl 4-methylbenzenesulfonate?

The canonical SMILES for 2-[2-[2-[[5-[2-[4-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]phenyl]ethenyl]-2-pyridinyl]oxy]ethoxy]ethoxy]ethyl 4-methylbenzenesulfonate is Cc1ccc(S(=O)(=O)OCCOCCOCCOc2ccc(C=Cc3ccc(N(C)C(=O)OC(C)(C)C)cc3)cn2)cc1.

What is the InChIKey of 2-[2-[2-[[5-[2-[4-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]phenyl]ethenyl]-2-pyridinyl]oxy]ethoxy]ethoxy]ethyl 4-methylbenzenesulfonate?

The InChIKey is MDBUGPWBKWJULZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H40N2O8S/c1-25-6-15-29(16-7-25)43(36,37)41-23-21-39-19-18-38-20-22-40-30-17-12-27(24-33-30)9-8-26-10-13-28(14-11-26)34(5)31(35)42-32(2,3)4/h6-17,24H,18-23H2,1-5H3.

What are the key properties of 2-[2-[2-[[5-[2-[4-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]phenyl]ethenyl]-2-pyridinyl]oxy]ethoxy]ethoxy]ethyl 4-methylbenzenesulfonate?

2-[2-[2-[[5-[2-[4-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]phenyl]ethenyl]-2-pyridinyl]oxy]ethoxy]ethoxy]ethyl 4-methylbenzenesulfonate has a molecular weight of 612.75 g/mol, XLogP of 5.75, 15 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[2-[2-[[5-[2-[4-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]phenyl]ethenyl]-2-pyridinyl]oxy]ethoxy]ethoxy]ethyl 4-methylbenzenesulfonate is sourced from PubChem (CID 75218428), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).