2-(3-bromo-5-methoxy-4-phenylmethoxyphenyl)-1-N,3-N-bis(2,5-dimethylphenyl)-4-hydroxy-4-methyl-6-oxocyclohexane-1,3-dicarboxamide

C39H41BrN2O6 — CID 19233650

About 2-(3-bromo-5-methoxy-4-phenylmethoxyphenyl)-1-N,3-N-bis(2,5-dimethylphenyl)-4-hydroxy-4-methyl-6-oxocyclohexane-1,3-dicarboxamide

2-(3-bromo-5-methoxy-4-phenylmethoxyphenyl)-1-N,3-N-bis(2,5-dimethylphenyl)-4-hydroxy-4-methyl-6-oxocyclohexane-1,3-dicarboxamide (PubChem CID 19233650) has the molecular formula C39H41BrN2O6 and a molecular weight of 713.67 g/mol. Its IUPAC name is 2-(3-bromo-5-methoxy-4-phenylmethoxyphenyl)-1-N,3-N-bis(2,5-dimethylphenyl)-4-hydroxy-4-methyl-6-oxocyclohexane-1,3-dicarboxamide.

Molecular Properties

• Compound Name: 2-(3-bromo-5-methoxy-4-phenylmethoxyphenyl)-1-N,3-N-bis(2,5-dimethylphenyl)-4-hydroxy-4-methyl-6-oxocyclohexane-1,3-dicarboxamide
• PubChem CID: 19233650
• Molecular Formula: C39H41BrN2O6
• Molecular Weight: 713.67 g/mol
• Exact Mass: 712.21
• IUPAC Name: 2-(3-bromo-5-methoxy-4-phenylmethoxyphenyl)-1-N,3-N-bis(2,5-dimethylphenyl)-4-hydroxy-4-methyl-6-oxocyclohexane-1,3-dicarboxamide
• SMILES: COc1cc(C2C(C(=O)Nc3cc(C)ccc3C)C(=O)CC(C)(O)C2C(=O)Nc2cc(C)ccc2C)cc(Br)c1OCc1ccccc1
• InChI: InChI=1S/C39H41BrN2O6/c1-22-12-14-24(3)29(16-22)41-37(44)34-31(43)20-39(5,46)35(38(45)42-30-17-23(2)13-15-25(30)4)33(34)27-18-28(40)36(32(19-27)47-6)48-21-26-10-8-7-9-11-26/h7-19,33-35,46H,20-21H2,1-6H3,(H,41,44)(H,42,45)
• InChIKey: WXMXTRGJCYUOBS-UHFFFAOYSA-N
• XLogP: 7.59
• TPSA: 113.96 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 6
• Rotatable Bonds: 9
• Heavy Atoms: 48
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	713.67
LogP ≤ 5	7.59
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 2-(3-bromo-5-methoxy-4-phenylmethoxyphenyl)-1-N,3-N-bis(2,5-dimethylphenyl)-4-hydroxy-4-methyl-6-oxocyclohexane-1,3-dicarboxamide?

The IUPAC name of 2-(3-bromo-5-methoxy-4-phenylmethoxyphenyl)-1-N,3-N-bis(2,5-dimethylphenyl)-4-hydroxy-4-methyl-6-oxocyclohexane-1,3-dicarboxamide (CID 19233650) is 2-(3-bromo-5-methoxy-4-phenylmethoxyphenyl)-1-N,3-N-bis(2,5-dimethylphenyl)-4-hydroxy-4-methyl-6-oxocyclohexane-1,3-dicarboxamide.

What is the SMILES notation for 2-(3-bromo-5-methoxy-4-phenylmethoxyphenyl)-1-N,3-N-bis(2,5-dimethylphenyl)-4-hydroxy-4-methyl-6-oxocyclohexane-1,3-dicarboxamide?

The canonical SMILES for 2-(3-bromo-5-methoxy-4-phenylmethoxyphenyl)-1-N,3-N-bis(2,5-dimethylphenyl)-4-hydroxy-4-methyl-6-oxocyclohexane-1,3-dicarboxamide is COc1cc(C2C(C(=O)Nc3cc(C)ccc3C)C(=O)CC(C)(O)C2C(=O)Nc2cc(C)ccc2C)cc(Br)c1OCc1ccccc1.

What is the InChIKey of 2-(3-bromo-5-methoxy-4-phenylmethoxyphenyl)-1-N,3-N-bis(2,5-dimethylphenyl)-4-hydroxy-4-methyl-6-oxocyclohexane-1,3-dicarboxamide?

The InChIKey is WXMXTRGJCYUOBS-UHFFFAOYSA-N. The full InChI is InChI=1S/C39H41BrN2O6/c1-22-12-14-24(3)29(16-22)41-37(44)34-31(43)20-39(5,46)35(38(45)42-30-17-23(2)13-15-25(30)4)33(34)27-18-28(40)36(32(19-27)47-6)48-21-26-10-8-7-9-11-26/h7-19,33-35,46H,20-21H2,1-6H3,(H,41,44)(H,42,45).

What are the key properties of 2-(3-bromo-5-methoxy-4-phenylmethoxyphenyl)-1-N,3-N-bis(2,5-dimethylphenyl)-4-hydroxy-4-methyl-6-oxocyclohexane-1,3-dicarboxamide?

2-(3-bromo-5-methoxy-4-phenylmethoxyphenyl)-1-N,3-N-bis(2,5-dimethylphenyl)-4-hydroxy-4-methyl-6-oxocyclohexane-1,3-dicarboxamide has a molecular weight of 713.67 g/mol, XLogP of 7.59, 9 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 2-(3-bromo-5-methoxy-4-phenylmethoxyphenyl)-1-N,3-N-bis(2,5-dimethylphenyl)-4-hydroxy-4-methyl-6-oxocyclohexane-1,3-dicarboxamide is sourced from PubChem (CID 19233650), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).