7-methylperoxysulfanyloxy-3-(4-methylphenyl)-4-[[4-(2-piperidin-1-ylethoxy)phenyl]methyl]chromen-2-one

C31H33NO6S — CID 18721859

About 7-methylperoxysulfanyloxy-3-(4-methylphenyl)-4-[[4-(2-piperidin-1-ylethoxy)phenyl]methyl]chromen-2-one

7-methylperoxysulfanyloxy-3-(4-methylphenyl)-4-[[4-(2-piperidin-1-ylethoxy)phenyl]methyl]chromen-2-one (PubChem CID 18721859) has the molecular formula C31H33NO6S and a molecular weight of 547.67 g/mol. Its IUPAC name is 7-methylperoxysulfanyloxy-3-(4-methylphenyl)-4-[[4-(2-piperidin-1-ylethoxy)phenyl]methyl]chromen-2-one.

Molecular Properties

• Compound Name: 7-methylperoxysulfanyloxy-3-(4-methylphenyl)-4-[[4-(2-piperidin-1-ylethoxy)phenyl]methyl]chromen-2-one
• PubChem CID: 18721859
• Molecular Formula: C31H33NO6S
• Molecular Weight: 547.67 g/mol
• Exact Mass: 547.20
• IUPAC Name: 7-methylperoxysulfanyloxy-3-(4-methylphenyl)-4-[[4-(2-piperidin-1-ylethoxy)phenyl]methyl]chromen-2-one
• SMILES: COOSOc1ccc2c(Cc3ccc(OCCN4CCCCC4)cc3)c(-c3ccc(C)cc3)c(=O)oc2c1
• InChI: InChI=1S/C31H33NO6S/c1-22-6-10-24(11-7-22)30-28(27-15-14-26(37-39-38-34-2)21-29(27)36-31(30)33)20-23-8-12-25(13-9-23)35-19-18-32-16-4-3-5-17-32/h6-15,21H,3-5,16-20H2,1-2H3
• InChIKey: BZZZYJUFCFHVOH-UHFFFAOYSA-N
• XLogP: 6.74
• TPSA: 70.37 Ų
• H-Bond Acceptors: 8
• Rotatable Bonds: 11
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	547.67
LogP ≤ 5	6.74
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'cumarine', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'peroxide', 'substructure': 'N/A'}, {'alert_name': 'sulfur_oxygen_single_bond', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 7-methylperoxysulfanyloxy-3-(4-methylphenyl)-4-[[4-(2-piperidin-1-ylethoxy)phenyl]methyl]chromen-2-one?

The IUPAC name of 7-methylperoxysulfanyloxy-3-(4-methylphenyl)-4-[[4-(2-piperidin-1-ylethoxy)phenyl]methyl]chromen-2-one (CID 18721859) is 7-methylperoxysulfanyloxy-3-(4-methylphenyl)-4-[[4-(2-piperidin-1-ylethoxy)phenyl]methyl]chromen-2-one.

What is the SMILES notation for 7-methylperoxysulfanyloxy-3-(4-methylphenyl)-4-[[4-(2-piperidin-1-ylethoxy)phenyl]methyl]chromen-2-one?

The canonical SMILES for 7-methylperoxysulfanyloxy-3-(4-methylphenyl)-4-[[4-(2-piperidin-1-ylethoxy)phenyl]methyl]chromen-2-one is COOSOc1ccc2c(Cc3ccc(OCCN4CCCCC4)cc3)c(-c3ccc(C)cc3)c(=O)oc2c1.

What is the InChIKey of 7-methylperoxysulfanyloxy-3-(4-methylphenyl)-4-[[4-(2-piperidin-1-ylethoxy)phenyl]methyl]chromen-2-one?

The InChIKey is BZZZYJUFCFHVOH-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H33NO6S/c1-22-6-10-24(11-7-22)30-28(27-15-14-26(37-39-38-34-2)21-29(27)36-31(30)33)20-23-8-12-25(13-9-23)35-19-18-32-16-4-3-5-17-32/h6-15,21H,3-5,16-20H2,1-2H3.

What are the key properties of 7-methylperoxysulfanyloxy-3-(4-methylphenyl)-4-[[4-(2-piperidin-1-ylethoxy)phenyl]methyl]chromen-2-one?

7-methylperoxysulfanyloxy-3-(4-methylphenyl)-4-[[4-(2-piperidin-1-ylethoxy)phenyl]methyl]chromen-2-one has a molecular weight of 547.67 g/mol, XLogP of 6.74, 11 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 7-methylperoxysulfanyloxy-3-(4-methylphenyl)-4-[[4-(2-piperidin-1-ylethoxy)phenyl]methyl]chromen-2-one is sourced from PubChem (CID 18721859), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).