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

C40H44N2O6 — CID 19233759

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

1-N,3-N-bis(2,3-dimethylphenyl)-2-(3-ethoxy-4-phenylmethoxyphenyl)-4-hydroxy-4-methyl-6-oxocyclohexane-1,3-dicarboxamide (PubChem CID 19233759) has the molecular formula C40H44N2O6 and a molecular weight of 648.80 g/mol. Its IUPAC name is 1-N,3-N-bis(2,3-dimethylphenyl)-2-(3-ethoxy-4-phenylmethoxyphenyl)-4-hydroxy-4-methyl-6-oxocyclohexane-1,3-dicarboxamide.

Molecular Properties

• Compound Name: 1-N,3-N-bis(2,3-dimethylphenyl)-2-(3-ethoxy-4-phenylmethoxyphenyl)-4-hydroxy-4-methyl-6-oxocyclohexane-1,3-dicarboxamide
• PubChem CID: 19233759
• Molecular Formula: C40H44N2O6
• Molecular Weight: 648.80 g/mol
• Exact Mass: 648.32
• IUPAC Name: 1-N,3-N-bis(2,3-dimethylphenyl)-2-(3-ethoxy-4-phenylmethoxyphenyl)-4-hydroxy-4-methyl-6-oxocyclohexane-1,3-dicarboxamide
• SMILES: CCOc1cc(C2C(C(=O)Nc3cccc(C)c3C)C(=O)CC(C)(O)C2C(=O)Nc2cccc(C)c2C)ccc1OCc1ccccc1
• InChI: InChI=1S/C40H44N2O6/c1-7-47-34-21-29(19-20-33(34)48-23-28-15-9-8-10-16-28)35-36(38(44)41-30-17-11-13-24(2)26(30)4)32(43)22-40(6,46)37(35)39(45)42-31-18-12-14-25(3)27(31)5/h8-21,35-37,46H,7,22-23H2,1-6H3,(H,41,44)(H,42,45)
• InChIKey: WQNVMUUVAHAOGC-UHFFFAOYSA-N
• XLogP: 7.22
• TPSA: 113.96 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 6
• Rotatable Bonds: 10
• Heavy Atoms: 48
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	648.80
LogP ≤ 5	7.22
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 1-N,3-N-bis(2,3-dimethylphenyl)-2-(3-ethoxy-4-phenylmethoxyphenyl)-4-hydroxy-4-methyl-6-oxocyclohexane-1,3-dicarboxamide?

The IUPAC name of 1-N,3-N-bis(2,3-dimethylphenyl)-2-(3-ethoxy-4-phenylmethoxyphenyl)-4-hydroxy-4-methyl-6-oxocyclohexane-1,3-dicarboxamide (CID 19233759) is 1-N,3-N-bis(2,3-dimethylphenyl)-2-(3-ethoxy-4-phenylmethoxyphenyl)-4-hydroxy-4-methyl-6-oxocyclohexane-1,3-dicarboxamide.

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

The canonical SMILES for 1-N,3-N-bis(2,3-dimethylphenyl)-2-(3-ethoxy-4-phenylmethoxyphenyl)-4-hydroxy-4-methyl-6-oxocyclohexane-1,3-dicarboxamide is CCOc1cc(C2C(C(=O)Nc3cccc(C)c3C)C(=O)CC(C)(O)C2C(=O)Nc2cccc(C)c2C)ccc1OCc1ccccc1.

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

The InChIKey is WQNVMUUVAHAOGC-UHFFFAOYSA-N. The full InChI is InChI=1S/C40H44N2O6/c1-7-47-34-21-29(19-20-33(34)48-23-28-15-9-8-10-16-28)35-36(38(44)41-30-17-11-13-24(2)26(30)4)32(43)22-40(6,46)37(35)39(45)42-31-18-12-14-25(3)27(31)5/h8-21,35-37,46H,7,22-23H2,1-6H3,(H,41,44)(H,42,45).

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

1-N,3-N-bis(2,3-dimethylphenyl)-2-(3-ethoxy-4-phenylmethoxyphenyl)-4-hydroxy-4-methyl-6-oxocyclohexane-1,3-dicarboxamide has a molecular weight of 648.80 g/mol, XLogP of 7.22, 10 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 1-N,3-N-bis(2,3-dimethylphenyl)-2-(3-ethoxy-4-phenylmethoxyphenyl)-4-hydroxy-4-methyl-6-oxocyclohexane-1,3-dicarboxamide is sourced from PubChem (CID 19233759), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).