2-[4-[(2-chlorophenyl)methoxy]-3-methoxyphenyl]-1-N,3-N-bis(2,3-dimethylphenyl)-4-hydroxy-4-methyl-6-oxocyclohexane-1,3-dicarboxamide

C39H41ClN2O6 — CID 19233493

About 2-[4-[(2-chlorophenyl)methoxy]-3-methoxyphenyl]-1-N,3-N-bis(2,3-dimethylphenyl)-4-hydroxy-4-methyl-6-oxocyclohexane-1,3-dicarboxamide

2-[4-[(2-chlorophenyl)methoxy]-3-methoxyphenyl]-1-N,3-N-bis(2,3-dimethylphenyl)-4-hydroxy-4-methyl-6-oxocyclohexane-1,3-dicarboxamide (PubChem CID 19233493) has the molecular formula C39H41ClN2O6 and a molecular weight of 669.22 g/mol. Its IUPAC name is 2-[4-[(2-chlorophenyl)methoxy]-3-methoxyphenyl]-1-N,3-N-bis(2,3-dimethylphenyl)-4-hydroxy-4-methyl-6-oxocyclohexane-1,3-dicarboxamide.

Molecular Properties

• Compound Name: 2-[4-[(2-chlorophenyl)methoxy]-3-methoxyphenyl]-1-N,3-N-bis(2,3-dimethylphenyl)-4-hydroxy-4-methyl-6-oxocyclohexane-1,3-dicarboxamide
• PubChem CID: 19233493
• Molecular Formula: C39H41ClN2O6
• Molecular Weight: 669.22 g/mol
• Exact Mass: 668.27
• IUPAC Name: 2-[4-[(2-chlorophenyl)methoxy]-3-methoxyphenyl]-1-N,3-N-bis(2,3-dimethylphenyl)-4-hydroxy-4-methyl-6-oxocyclohexane-1,3-dicarboxamide
• SMILES: COc1cc(C2C(C(=O)Nc3cccc(C)c3C)C(=O)CC(C)(O)C2C(=O)Nc2cccc(C)c2C)ccc1OCc1ccccc1Cl
• InChI: InChI=1S/C39H41ClN2O6/c1-22-11-9-15-29(24(22)3)41-37(44)35-31(43)20-39(5,46)36(38(45)42-30-16-10-12-23(2)25(30)4)34(35)26-17-18-32(33(19-26)47-6)48-21-27-13-7-8-14-28(27)40/h7-19,34-36,46H,20-21H2,1-6H3,(H,41,44)(H,42,45)
• InChIKey: OKZLTYGNOQAVCO-UHFFFAOYSA-N
• XLogP: 7.48
• 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	669.22
LogP ≤ 5	7.48
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-[4-[(2-chlorophenyl)methoxy]-3-methoxyphenyl]-1-N,3-N-bis(2,3-dimethylphenyl)-4-hydroxy-4-methyl-6-oxocyclohexane-1,3-dicarboxamide?

The IUPAC name of 2-[4-[(2-chlorophenyl)methoxy]-3-methoxyphenyl]-1-N,3-N-bis(2,3-dimethylphenyl)-4-hydroxy-4-methyl-6-oxocyclohexane-1,3-dicarboxamide (CID 19233493) is 2-[4-[(2-chlorophenyl)methoxy]-3-methoxyphenyl]-1-N,3-N-bis(2,3-dimethylphenyl)-4-hydroxy-4-methyl-6-oxocyclohexane-1,3-dicarboxamide.

What is the SMILES notation for 2-[4-[(2-chlorophenyl)methoxy]-3-methoxyphenyl]-1-N,3-N-bis(2,3-dimethylphenyl)-4-hydroxy-4-methyl-6-oxocyclohexane-1,3-dicarboxamide?

The canonical SMILES for 2-[4-[(2-chlorophenyl)methoxy]-3-methoxyphenyl]-1-N,3-N-bis(2,3-dimethylphenyl)-4-hydroxy-4-methyl-6-oxocyclohexane-1,3-dicarboxamide is COc1cc(C2C(C(=O)Nc3cccc(C)c3C)C(=O)CC(C)(O)C2C(=O)Nc2cccc(C)c2C)ccc1OCc1ccccc1Cl.

What is the InChIKey of 2-[4-[(2-chlorophenyl)methoxy]-3-methoxyphenyl]-1-N,3-N-bis(2,3-dimethylphenyl)-4-hydroxy-4-methyl-6-oxocyclohexane-1,3-dicarboxamide?

The InChIKey is OKZLTYGNOQAVCO-UHFFFAOYSA-N. The full InChI is InChI=1S/C39H41ClN2O6/c1-22-11-9-15-29(24(22)3)41-37(44)35-31(43)20-39(5,46)36(38(45)42-30-16-10-12-23(2)25(30)4)34(35)26-17-18-32(33(19-26)47-6)48-21-27-13-7-8-14-28(27)40/h7-19,34-36,46H,20-21H2,1-6H3,(H,41,44)(H,42,45).

What are the key properties of 2-[4-[(2-chlorophenyl)methoxy]-3-methoxyphenyl]-1-N,3-N-bis(2,3-dimethylphenyl)-4-hydroxy-4-methyl-6-oxocyclohexane-1,3-dicarboxamide?

2-[4-[(2-chlorophenyl)methoxy]-3-methoxyphenyl]-1-N,3-N-bis(2,3-dimethylphenyl)-4-hydroxy-4-methyl-6-oxocyclohexane-1,3-dicarboxamide has a molecular weight of 669.22 g/mol, XLogP of 7.48, 9 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[4-[(2-chlorophenyl)methoxy]-3-methoxyphenyl]-1-N,3-N-bis(2,3-dimethylphenyl)-4-hydroxy-4-methyl-6-oxocyclohexane-1,3-dicarboxamide is sourced from PubChem (CID 19233493), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).