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

C35H41BrN2O6 — CID 19233667

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

2-(3-bromo-4,5-diethoxyphenyl)-1-N,3-N-bis(2,5-dimethylphenyl)-4-hydroxy-4-methyl-6-oxocyclohexane-1,3-dicarboxamide (PubChem CID 19233667) has the molecular formula C35H41BrN2O6 and a molecular weight of 665.63 g/mol. Its IUPAC name is 2-(3-bromo-4,5-diethoxyphenyl)-1-N,3-N-bis(2,5-dimethylphenyl)-4-hydroxy-4-methyl-6-oxocyclohexane-1,3-dicarboxamide.

Molecular Properties

• Compound Name: 2-(3-bromo-4,5-diethoxyphenyl)-1-N,3-N-bis(2,5-dimethylphenyl)-4-hydroxy-4-methyl-6-oxocyclohexane-1,3-dicarboxamide
• PubChem CID: 19233667
• Molecular Formula: C35H41BrN2O6
• Molecular Weight: 665.63 g/mol
• Exact Mass: 664.21
• IUPAC Name: 2-(3-bromo-4,5-diethoxyphenyl)-1-N,3-N-bis(2,5-dimethylphenyl)-4-hydroxy-4-methyl-6-oxocyclohexane-1,3-dicarboxamide
• SMILES: CCOc1cc(C2C(C(=O)Nc3cc(C)ccc3C)C(=O)CC(C)(O)C2C(=O)Nc2cc(C)ccc2C)cc(Br)c1OCC
• InChI: InChI=1S/C35H41BrN2O6/c1-8-43-28-17-23(16-24(36)32(28)44-9-2)29-30(33(40)37-25-14-19(3)10-12-21(25)5)27(39)18-35(7,42)31(29)34(41)38-26-15-20(4)11-13-22(26)6/h10-17,29-31,42H,8-9,18H2,1-7H3,(H,37,40)(H,38,41)
• InChIKey: WJNYUGUSYOFTML-UHFFFAOYSA-N
• XLogP: 6.80
• TPSA: 113.96 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 6
• Rotatable Bonds: 9
• Heavy Atoms: 44
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	665.63
LogP ≤ 5	6.80
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-4,5-diethoxyphenyl)-1-N,3-N-bis(2,5-dimethylphenyl)-4-hydroxy-4-methyl-6-oxocyclohexane-1,3-dicarboxamide?

The IUPAC name of 2-(3-bromo-4,5-diethoxyphenyl)-1-N,3-N-bis(2,5-dimethylphenyl)-4-hydroxy-4-methyl-6-oxocyclohexane-1,3-dicarboxamide (CID 19233667) is 2-(3-bromo-4,5-diethoxyphenyl)-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-4,5-diethoxyphenyl)-1-N,3-N-bis(2,5-dimethylphenyl)-4-hydroxy-4-methyl-6-oxocyclohexane-1,3-dicarboxamide?

The canonical SMILES for 2-(3-bromo-4,5-diethoxyphenyl)-1-N,3-N-bis(2,5-dimethylphenyl)-4-hydroxy-4-methyl-6-oxocyclohexane-1,3-dicarboxamide is CCOc1cc(C2C(C(=O)Nc3cc(C)ccc3C)C(=O)CC(C)(O)C2C(=O)Nc2cc(C)ccc2C)cc(Br)c1OCC.

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

The InChIKey is WJNYUGUSYOFTML-UHFFFAOYSA-N. The full InChI is InChI=1S/C35H41BrN2O6/c1-8-43-28-17-23(16-24(36)32(28)44-9-2)29-30(33(40)37-25-14-19(3)10-12-21(25)5)27(39)18-35(7,42)31(29)34(41)38-26-15-20(4)11-13-22(26)6/h10-17,29-31,42H,8-9,18H2,1-7H3,(H,37,40)(H,38,41).

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

2-(3-bromo-4,5-diethoxyphenyl)-1-N,3-N-bis(2,5-dimethylphenyl)-4-hydroxy-4-methyl-6-oxocyclohexane-1,3-dicarboxamide has a molecular weight of 665.63 g/mol, XLogP of 6.80, 9 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 2-(3-bromo-4,5-diethoxyphenyl)-1-N,3-N-bis(2,5-dimethylphenyl)-4-hydroxy-4-methyl-6-oxocyclohexane-1,3-dicarboxamide is sourced from PubChem (CID 19233667), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).