2-[[4-[4-[[3-methyl-1-[(2-methylpropan-2-yl)oxy]-1-oxobutan-2-yl]-sulfinatoamino]phenyl]phenoxy]methyl]quinoline

C31H33N2O5S- — CID 91166713

About 2-[[4-[4-[[3-methyl-1-[(2-methylpropan-2-yl)oxy]-1-oxobutan-2-yl]-sulfinatoamino]phenyl]phenoxy]methyl]quinoline

2-[[4-[4-[[3-methyl-1-[(2-methylpropan-2-yl)oxy]-1-oxobutan-2-yl]-sulfinatoamino]phenyl]phenoxy]methyl]quinoline (PubChem CID 91166713) has the molecular formula C31H33N2O5S- and a molecular weight of 545.68 g/mol. Its IUPAC name is 2-[[4-[4-[[3-methyl-1-[(2-methylpropan-2-yl)oxy]-1-oxobutan-2-yl]-sulfinatoamino]phenyl]phenoxy]methyl]quinoline.

Molecular Properties

• Compound Name: 2-[[4-[4-[[3-methyl-1-[(2-methylpropan-2-yl)oxy]-1-oxobutan-2-yl]-sulfinatoamino]phenyl]phenoxy]methyl]quinoline
• PubChem CID: 91166713
• Molecular Formula: C31H33N2O5S-
• Molecular Weight: 545.68 g/mol
• Exact Mass: 545.21
• IUPAC Name: 2-[[4-[4-[[3-methyl-1-[(2-methylpropan-2-yl)oxy]-1-oxobutan-2-yl]-sulfinatoamino]phenyl]phenoxy]methyl]quinoline
• SMILES: CC(C)C(C(=O)OC(C)(C)C)N(c1ccc(-c2ccc(OCc3ccc4ccccc4n3)cc2)cc1)S(=O)[O-]
• InChI: InChI=1S/C31H34N2O5S/c1-21(2)29(30(34)38-31(3,4)5)33(39(35)36)26-16-11-22(12-17-26)23-13-18-27(19-14-23)37-20-25-15-10-24-8-6-7-9-28(24)32-25/h6-19,21,29H,20H2,1-5H3,(H,35,36)/p-1
• InChIKey: LIBJXCVWAFGEAZ-UHFFFAOYSA-M
• XLogP: 6.45
• TPSA: 91.79 Ų
• H-Bond Acceptors: 6
• Rotatable Bonds: 9
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	545.68
LogP ≤ 5	6.45
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 2-[[4-[4-[[3-methyl-1-[(2-methylpropan-2-yl)oxy]-1-oxobutan-2-yl]-sulfinatoamino]phenyl]phenoxy]methyl]quinoline?

The IUPAC name of 2-[[4-[4-[[3-methyl-1-[(2-methylpropan-2-yl)oxy]-1-oxobutan-2-yl]-sulfinatoamino]phenyl]phenoxy]methyl]quinoline (CID 91166713) is 2-[[4-[4-[[3-methyl-1-[(2-methylpropan-2-yl)oxy]-1-oxobutan-2-yl]-sulfinatoamino]phenyl]phenoxy]methyl]quinoline.

What is the SMILES notation for 2-[[4-[4-[[3-methyl-1-[(2-methylpropan-2-yl)oxy]-1-oxobutan-2-yl]-sulfinatoamino]phenyl]phenoxy]methyl]quinoline?

The canonical SMILES for 2-[[4-[4-[[3-methyl-1-[(2-methylpropan-2-yl)oxy]-1-oxobutan-2-yl]-sulfinatoamino]phenyl]phenoxy]methyl]quinoline is CC(C)C(C(=O)OC(C)(C)C)N(c1ccc(-c2ccc(OCc3ccc4ccccc4n3)cc2)cc1)S(=O)[O-].

What is the InChIKey of 2-[[4-[4-[[3-methyl-1-[(2-methylpropan-2-yl)oxy]-1-oxobutan-2-yl]-sulfinatoamino]phenyl]phenoxy]methyl]quinoline?

The InChIKey is LIBJXCVWAFGEAZ-UHFFFAOYSA-M. The full InChI is InChI=1S/C31H34N2O5S/c1-21(2)29(30(34)38-31(3,4)5)33(39(35)36)26-16-11-22(12-17-26)23-13-18-27(19-14-23)37-20-25-15-10-24-8-6-7-9-28(24)32-25/h6-19,21,29H,20H2,1-5H3,(H,35,36)/p-1.

What are the key properties of 2-[[4-[4-[[3-methyl-1-[(2-methylpropan-2-yl)oxy]-1-oxobutan-2-yl]-sulfinatoamino]phenyl]phenoxy]methyl]quinoline?

2-[[4-[4-[[3-methyl-1-[(2-methylpropan-2-yl)oxy]-1-oxobutan-2-yl]-sulfinatoamino]phenyl]phenoxy]methyl]quinoline has a molecular weight of 545.68 g/mol, XLogP of 6.45, 9 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[[4-[4-[[3-methyl-1-[(2-methylpropan-2-yl)oxy]-1-oxobutan-2-yl]-sulfinatoamino]phenyl]phenoxy]methyl]quinoline is sourced from PubChem (CID 91166713), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).