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

C59H62N2O10S — CID 90981102

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

4-[[4-[3-(dimethylamino)propoxy]phenyl]methyl]-7-hydroxy-3-(4-methylphenyl)chromen-2-one;7-methylperoxysulfanyloxy-3-(4-methylphenyl)-4-[[4-(2-piperidin-1-ylethoxy)phenyl]methyl]chromen-2-one (PubChem CID 90981102) has the molecular formula C59H62N2O10S and a molecular weight of 991.22 g/mol. Its IUPAC name is 4-[[4-[3-(dimethylamino)propoxy]phenyl]methyl]-7-hydroxy-3-(4-methylphenyl)chromen-2-one;7-methylperoxysulfanyloxy-3-(4-methylphenyl)-4-[[4-(2-piperidin-1-ylethoxy)phenyl]methyl]chromen-2-one.

Molecular Properties

• Compound Name: 4-[[4-[3-(dimethylamino)propoxy]phenyl]methyl]-7-hydroxy-3-(4-methylphenyl)chromen-2-one;7-methylperoxysulfanyloxy-3-(4-methylphenyl)-4-[[4-(2-piperidin-1-ylethoxy)phenyl]methyl]chromen-2-one
• PubChem CID: 90981102
• Molecular Formula: C59H62N2O10S
• Molecular Weight: 991.22 g/mol
• Exact Mass: 990.41
• IUPAC Name: 4-[[4-[3-(dimethylamino)propoxy]phenyl]methyl]-7-hydroxy-3-(4-methylphenyl)chromen-2-one;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.Cc1ccc(-c2c(Cc3ccc(OCCCN(C)C)cc3)c3ccc(O)cc3oc2=O)cc1
• InChI: InChI=1S/C31H33NO6S.C28H29NO4/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;1-19-5-9-21(10-6-19)27-25(24-14-11-22(30)18-26(24)33-28(27)31)17-20-7-12-23(13-8-20)32-16-4-15-29(2)3/h6-15,21H,3-5,16-20H2,1-2H3;5-14,18,30H,4,15-17H2,1-3H3
• InChIKey: FZELNNDVTLQLNG-UHFFFAOYSA-N
• XLogP: 12.14
• TPSA: 133.28 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 13
• Rotatable Bonds: 19
• Heavy Atoms: 72
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	991.22
LogP ≤ 5	12.14
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	13

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 4-[[4-[3-(dimethylamino)propoxy]phenyl]methyl]-7-hydroxy-3-(4-methylphenyl)chromen-2-one;7-methylperoxysulfanyloxy-3-(4-methylphenyl)-4-[[4-(2-piperidin-1-ylethoxy)phenyl]methyl]chromen-2-one?

The IUPAC name of 4-[[4-[3-(dimethylamino)propoxy]phenyl]methyl]-7-hydroxy-3-(4-methylphenyl)chromen-2-one;7-methylperoxysulfanyloxy-3-(4-methylphenyl)-4-[[4-(2-piperidin-1-ylethoxy)phenyl]methyl]chromen-2-one (CID 90981102) is 4-[[4-[3-(dimethylamino)propoxy]phenyl]methyl]-7-hydroxy-3-(4-methylphenyl)chromen-2-one;7-methylperoxysulfanyloxy-3-(4-methylphenyl)-4-[[4-(2-piperidin-1-ylethoxy)phenyl]methyl]chromen-2-one.

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

The canonical SMILES for 4-[[4-[3-(dimethylamino)propoxy]phenyl]methyl]-7-hydroxy-3-(4-methylphenyl)chromen-2-one;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.Cc1ccc(-c2c(Cc3ccc(OCCCN(C)C)cc3)c3ccc(O)cc3oc2=O)cc1.

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

The InChIKey is FZELNNDVTLQLNG-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H33NO6S.C28H29NO4/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;1-19-5-9-21(10-6-19)27-25(24-14-11-22(30)18-26(24)33-28(27)31)17-20-7-12-23(13-8-20)32-16-4-15-29(2)3/h6-15,21H,3-5,16-20H2,1-2H3;5-14,18,30H,4,15-17H2,1-3H3.

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

4-[[4-[3-(dimethylamino)propoxy]phenyl]methyl]-7-hydroxy-3-(4-methylphenyl)chromen-2-one;7-methylperoxysulfanyloxy-3-(4-methylphenyl)-4-[[4-(2-piperidin-1-ylethoxy)phenyl]methyl]chromen-2-one has a molecular weight of 991.22 g/mol, XLogP of 12.14, 19 rotatable bonds, 1 hydrogen bond donors, and 13 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[[4-[3-(dimethylamino)propoxy]phenyl]methyl]-7-hydroxy-3-(4-methylphenyl)chromen-2-one;7-methylperoxysulfanyloxy-3-(4-methylphenyl)-4-[[4-(2-piperidin-1-ylethoxy)phenyl]methyl]chromen-2-one is sourced from PubChem (CID 90981102), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).