1-N,3-N-bis(2,5-dimethylphenyl)-4-hydroxy-4-methyl-6-oxo-2-(3-phenoxyphenyl)cyclohexane-1,3-dicarboxamide

C37H38N2O5 — CID 19233406

About 1-N,3-N-bis(2,5-dimethylphenyl)-4-hydroxy-4-methyl-6-oxo-2-(3-phenoxyphenyl)cyclohexane-1,3-dicarboxamide

1-N,3-N-bis(2,5-dimethylphenyl)-4-hydroxy-4-methyl-6-oxo-2-(3-phenoxyphenyl)cyclohexane-1,3-dicarboxamide (PubChem CID 19233406) has the molecular formula C37H38N2O5 and a molecular weight of 590.72 g/mol. Its IUPAC name is 1-N,3-N-bis(2,5-dimethylphenyl)-4-hydroxy-4-methyl-6-oxo-2-(3-phenoxyphenyl)cyclohexane-1,3-dicarboxamide.

Molecular Properties

• Compound Name: 1-N,3-N-bis(2,5-dimethylphenyl)-4-hydroxy-4-methyl-6-oxo-2-(3-phenoxyphenyl)cyclohexane-1,3-dicarboxamide
• PubChem CID: 19233406
• Molecular Formula: C37H38N2O5
• Molecular Weight: 590.72 g/mol
• Exact Mass: 590.28
• IUPAC Name: 1-N,3-N-bis(2,5-dimethylphenyl)-4-hydroxy-4-methyl-6-oxo-2-(3-phenoxyphenyl)cyclohexane-1,3-dicarboxamide
• SMILES: Cc1ccc(C)c(NC(=O)C2C(=O)CC(C)(O)C(C(=O)Nc3cc(C)ccc3C)C2c2cccc(Oc3ccccc3)c2)c1
• InChI: InChI=1S/C37H38N2O5/c1-22-14-16-24(3)29(18-22)38-35(41)33-31(40)21-37(5,43)34(36(42)39-30-19-23(2)15-17-25(30)4)32(33)26-10-9-13-28(20-26)44-27-11-7-6-8-12-27/h6-20,32-34,43H,21H2,1-5H3,(H,38,41)(H,39,42)
• InChIKey: PHJGOIZWRGVOSQ-UHFFFAOYSA-N
• XLogP: 7.03
• TPSA: 104.73 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 5
• Rotatable Bonds: 7
• Heavy Atoms: 44
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	590.72
LogP ≤ 5	7.03
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	5

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(2,5-dimethylphenyl)-4-hydroxy-4-methyl-6-oxo-2-(3-phenoxyphenyl)cyclohexane-1,3-dicarboxamide?

The IUPAC name of 1-N,3-N-bis(2,5-dimethylphenyl)-4-hydroxy-4-methyl-6-oxo-2-(3-phenoxyphenyl)cyclohexane-1,3-dicarboxamide (CID 19233406) is 1-N,3-N-bis(2,5-dimethylphenyl)-4-hydroxy-4-methyl-6-oxo-2-(3-phenoxyphenyl)cyclohexane-1,3-dicarboxamide.

What is the SMILES notation for 1-N,3-N-bis(2,5-dimethylphenyl)-4-hydroxy-4-methyl-6-oxo-2-(3-phenoxyphenyl)cyclohexane-1,3-dicarboxamide?

The canonical SMILES for 1-N,3-N-bis(2,5-dimethylphenyl)-4-hydroxy-4-methyl-6-oxo-2-(3-phenoxyphenyl)cyclohexane-1,3-dicarboxamide is Cc1ccc(C)c(NC(=O)C2C(=O)CC(C)(O)C(C(=O)Nc3cc(C)ccc3C)C2c2cccc(Oc3ccccc3)c2)c1.

What is the InChIKey of 1-N,3-N-bis(2,5-dimethylphenyl)-4-hydroxy-4-methyl-6-oxo-2-(3-phenoxyphenyl)cyclohexane-1,3-dicarboxamide?

The InChIKey is PHJGOIZWRGVOSQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C37H38N2O5/c1-22-14-16-24(3)29(18-22)38-35(41)33-31(40)21-37(5,43)34(36(42)39-30-19-23(2)15-17-25(30)4)32(33)26-10-9-13-28(20-26)44-27-11-7-6-8-12-27/h6-20,32-34,43H,21H2,1-5H3,(H,38,41)(H,39,42).

What are the key properties of 1-N,3-N-bis(2,5-dimethylphenyl)-4-hydroxy-4-methyl-6-oxo-2-(3-phenoxyphenyl)cyclohexane-1,3-dicarboxamide?

1-N,3-N-bis(2,5-dimethylphenyl)-4-hydroxy-4-methyl-6-oxo-2-(3-phenoxyphenyl)cyclohexane-1,3-dicarboxamide has a molecular weight of 590.72 g/mol, XLogP of 7.03, 7 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 1-N,3-N-bis(2,5-dimethylphenyl)-4-hydroxy-4-methyl-6-oxo-2-(3-phenoxyphenyl)cyclohexane-1,3-dicarboxamide is sourced from PubChem (CID 19233406), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).