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

C38H38Cl2N2O5 — CID 19233843

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

2-[4-[(2,6-dichlorophenyl)methoxy]phenyl]-1-N,3-N-bis(2,3-dimethylphenyl)-4-hydroxy-4-methyl-6-oxocyclohexane-1,3-dicarboxamide (PubChem CID 19233843) has the molecular formula C38H38Cl2N2O5 and a molecular weight of 673.64 g/mol. Its IUPAC name is 2-[4-[(2,6-dichlorophenyl)methoxy]phenyl]-1-N,3-N-bis(2,3-dimethylphenyl)-4-hydroxy-4-methyl-6-oxocyclohexane-1,3-dicarboxamide.

Molecular Properties

• Compound Name: 2-[4-[(2,6-dichlorophenyl)methoxy]phenyl]-1-N,3-N-bis(2,3-dimethylphenyl)-4-hydroxy-4-methyl-6-oxocyclohexane-1,3-dicarboxamide
• PubChem CID: 19233843
• Molecular Formula: C38H38Cl2N2O5
• Molecular Weight: 673.64 g/mol
• Exact Mass: 672.22
• IUPAC Name: 2-[4-[(2,6-dichlorophenyl)methoxy]phenyl]-1-N,3-N-bis(2,3-dimethylphenyl)-4-hydroxy-4-methyl-6-oxocyclohexane-1,3-dicarboxamide
• SMILES: Cc1cccc(NC(=O)C2C(=O)CC(C)(O)C(C(=O)Nc3cccc(C)c3C)C2c2ccc(OCc3c(Cl)cccc3Cl)cc2)c1C
• InChI: InChI=1S/C38H38Cl2N2O5/c1-21-9-6-13-30(23(21)3)41-36(44)34-32(43)19-38(5,46)35(37(45)42-31-14-7-10-22(2)24(31)4)33(34)25-15-17-26(18-16-25)47-20-27-28(39)11-8-12-29(27)40/h6-18,33-35,46H,19-20H2,1-5H3,(H,41,44)(H,42,45)
• InChIKey: MJBBQWRUOFKKNJ-UHFFFAOYSA-N
• XLogP: 8.12
• TPSA: 104.73 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 5
• Rotatable Bonds: 8
• Heavy Atoms: 47
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	673.64
LogP ≤ 5	8.12
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 2-[4-[(2,6-dichlorophenyl)methoxy]phenyl]-1-N,3-N-bis(2,3-dimethylphenyl)-4-hydroxy-4-methyl-6-oxocyclohexane-1,3-dicarboxamide?

The IUPAC name of 2-[4-[(2,6-dichlorophenyl)methoxy]phenyl]-1-N,3-N-bis(2,3-dimethylphenyl)-4-hydroxy-4-methyl-6-oxocyclohexane-1,3-dicarboxamide (CID 19233843) is 2-[4-[(2,6-dichlorophenyl)methoxy]phenyl]-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-[(2,6-dichlorophenyl)methoxy]phenyl]-1-N,3-N-bis(2,3-dimethylphenyl)-4-hydroxy-4-methyl-6-oxocyclohexane-1,3-dicarboxamide?

The canonical SMILES for 2-[4-[(2,6-dichlorophenyl)methoxy]phenyl]-1-N,3-N-bis(2,3-dimethylphenyl)-4-hydroxy-4-methyl-6-oxocyclohexane-1,3-dicarboxamide is Cc1cccc(NC(=O)C2C(=O)CC(C)(O)C(C(=O)Nc3cccc(C)c3C)C2c2ccc(OCc3c(Cl)cccc3Cl)cc2)c1C.

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

The InChIKey is MJBBQWRUOFKKNJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C38H38Cl2N2O5/c1-21-9-6-13-30(23(21)3)41-36(44)34-32(43)19-38(5,46)35(37(45)42-31-14-7-10-22(2)24(31)4)33(34)25-15-17-26(18-16-25)47-20-27-28(39)11-8-12-29(27)40/h6-18,33-35,46H,19-20H2,1-5H3,(H,41,44)(H,42,45).

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

2-[4-[(2,6-dichlorophenyl)methoxy]phenyl]-1-N,3-N-bis(2,3-dimethylphenyl)-4-hydroxy-4-methyl-6-oxocyclohexane-1,3-dicarboxamide has a molecular weight of 673.64 g/mol, XLogP of 8.12, 8 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[4-[(2,6-dichlorophenyl)methoxy]phenyl]-1-N,3-N-bis(2,3-dimethylphenyl)-4-hydroxy-4-methyl-6-oxocyclohexane-1,3-dicarboxamide is sourced from PubChem (CID 19233843), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).