4-methyl-2-[2-[2-[2-[4-[2-[4-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]phenyl]ethenyl]phenoxy]ethoxy]ethoxy]ethyl]benzenesulfonic acid

C33H41NO8S — CID 123260250

About 4-methyl-2-[2-[2-[2-[4-[2-[4-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]phenyl]ethenyl]phenoxy]ethoxy]ethoxy]ethyl]benzenesulfonic acid

4-methyl-2-[2-[2-[2-[4-[2-[4-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]phenyl]ethenyl]phenoxy]ethoxy]ethoxy]ethyl]benzenesulfonic acid (PubChem CID 123260250) has the molecular formula C33H41NO8S and a molecular weight of 611.76 g/mol. Its IUPAC name is 4-methyl-2-[2-[2-[2-[4-[2-[4-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]phenyl]ethenyl]phenoxy]ethoxy]ethoxy]ethyl]benzenesulfonic acid.

Molecular Properties

• Compound Name: 4-methyl-2-[2-[2-[2-[4-[2-[4-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]phenyl]ethenyl]phenoxy]ethoxy]ethoxy]ethyl]benzenesulfonic acid
• PubChem CID: 123260250
• Molecular Formula: C33H41NO8S
• Molecular Weight: 611.76 g/mol
• Exact Mass: 611.26
• IUPAC Name: 4-methyl-2-[2-[2-[2-[4-[2-[4-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]phenyl]ethenyl]phenoxy]ethoxy]ethoxy]ethyl]benzenesulfonic acid
• SMILES: Cc1ccc(S(=O)(=O)O)c(CCOCCOCCOc2ccc(C=Cc3ccc(N(C)C(=O)OC(C)(C)C)cc3)cc2)c1
• InChI: InChI=1S/C33H41NO8S/c1-25-6-17-31(43(36,37)38)28(24-25)18-19-39-20-21-40-22-23-41-30-15-11-27(12-16-30)8-7-26-9-13-29(14-10-26)34(5)32(35)42-33(2,3)4/h6-17,24H,18-23H2,1-5H3,(H,36,37,38)
• InChIKey: XCZYZPCSNPDQOO-UHFFFAOYSA-N
• XLogP: 6.44
• TPSA: 111.60 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 14
• Heavy Atoms: 43
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	611.76
LogP ≤ 5	6.44
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'stilbene', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_2', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 4-methyl-2-[2-[2-[2-[4-[2-[4-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]phenyl]ethenyl]phenoxy]ethoxy]ethoxy]ethyl]benzenesulfonic acid?

The IUPAC name of 4-methyl-2-[2-[2-[2-[4-[2-[4-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]phenyl]ethenyl]phenoxy]ethoxy]ethoxy]ethyl]benzenesulfonic acid (CID 123260250) is 4-methyl-2-[2-[2-[2-[4-[2-[4-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]phenyl]ethenyl]phenoxy]ethoxy]ethoxy]ethyl]benzenesulfonic acid.

What is the SMILES notation for 4-methyl-2-[2-[2-[2-[4-[2-[4-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]phenyl]ethenyl]phenoxy]ethoxy]ethoxy]ethyl]benzenesulfonic acid?

The canonical SMILES for 4-methyl-2-[2-[2-[2-[4-[2-[4-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]phenyl]ethenyl]phenoxy]ethoxy]ethoxy]ethyl]benzenesulfonic acid is Cc1ccc(S(=O)(=O)O)c(CCOCCOCCOc2ccc(C=Cc3ccc(N(C)C(=O)OC(C)(C)C)cc3)cc2)c1.

What is the InChIKey of 4-methyl-2-[2-[2-[2-[4-[2-[4-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]phenyl]ethenyl]phenoxy]ethoxy]ethoxy]ethyl]benzenesulfonic acid?

The InChIKey is XCZYZPCSNPDQOO-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H41NO8S/c1-25-6-17-31(43(36,37)38)28(24-25)18-19-39-20-21-40-22-23-41-30-15-11-27(12-16-30)8-7-26-9-13-29(14-10-26)34(5)32(35)42-33(2,3)4/h6-17,24H,18-23H2,1-5H3,(H,36,37,38).

What are the key properties of 4-methyl-2-[2-[2-[2-[4-[2-[4-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]phenyl]ethenyl]phenoxy]ethoxy]ethoxy]ethyl]benzenesulfonic acid?

4-methyl-2-[2-[2-[2-[4-[2-[4-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]phenyl]ethenyl]phenoxy]ethoxy]ethoxy]ethyl]benzenesulfonic acid has a molecular weight of 611.76 g/mol, XLogP of 6.44, 14 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 4-methyl-2-[2-[2-[2-[4-[2-[4-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]phenyl]ethenyl]phenoxy]ethoxy]ethoxy]ethyl]benzenesulfonic acid is sourced from PubChem (CID 123260250), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).