2-[5-bromo-2-[(4-chlorophenyl)methoxy]phenyl]-1-N,3-N-bis(2,5-dimethylphenyl)-4-hydroxy-4-methyl-6-oxocyclohexane-1,3-dicarboxamide

C38H38BrClN2O5 — CID 19233975

About 2-[5-bromo-2-[(4-chlorophenyl)methoxy]phenyl]-1-N,3-N-bis(2,5-dimethylphenyl)-4-hydroxy-4-methyl-6-oxocyclohexane-1,3-dicarboxamide

2-[5-bromo-2-[(4-chlorophenyl)methoxy]phenyl]-1-N,3-N-bis(2,5-dimethylphenyl)-4-hydroxy-4-methyl-6-oxocyclohexane-1,3-dicarboxamide (PubChem CID 19233975) has the molecular formula C38H38BrClN2O5 and a molecular weight of 718.09 g/mol. Its IUPAC name is 2-[5-bromo-2-[(4-chlorophenyl)methoxy]phenyl]-1-N,3-N-bis(2,5-dimethylphenyl)-4-hydroxy-4-methyl-6-oxocyclohexane-1,3-dicarboxamide.

Molecular Properties

• Compound Name: 2-[5-bromo-2-[(4-chlorophenyl)methoxy]phenyl]-1-N,3-N-bis(2,5-dimethylphenyl)-4-hydroxy-4-methyl-6-oxocyclohexane-1,3-dicarboxamide
• PubChem CID: 19233975
• Molecular Formula: C38H38BrClN2O5
• Molecular Weight: 718.09 g/mol
• Exact Mass: 716.17
• IUPAC Name: 2-[5-bromo-2-[(4-chlorophenyl)methoxy]phenyl]-1-N,3-N-bis(2,5-dimethylphenyl)-4-hydroxy-4-methyl-6-oxocyclohexane-1,3-dicarboxamide
• SMILES: Cc1ccc(C)c(NC(=O)C2C(=O)CC(C)(O)C(C(=O)Nc3cc(C)ccc3C)C2c2cc(Br)ccc2OCc2ccc(Cl)cc2)c1
• InChI: InChI=1S/C38H38BrClN2O5/c1-21-6-8-23(3)29(16-21)41-36(44)34-31(43)19-38(5,46)35(37(45)42-30-17-22(2)7-9-24(30)4)33(34)28-18-26(39)12-15-32(28)47-20-25-10-13-27(40)14-11-25/h6-18,33-35,46H,19-20H2,1-5H3,(H,41,44)(H,42,45)
• InChIKey: VOPMDWDISWZTTM-UHFFFAOYSA-N
• XLogP: 8.23
• 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	718.09
LogP ≤ 5	8.23
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-[5-bromo-2-[(4-chlorophenyl)methoxy]phenyl]-1-N,3-N-bis(2,5-dimethylphenyl)-4-hydroxy-4-methyl-6-oxocyclohexane-1,3-dicarboxamide?

The IUPAC name of 2-[5-bromo-2-[(4-chlorophenyl)methoxy]phenyl]-1-N,3-N-bis(2,5-dimethylphenyl)-4-hydroxy-4-methyl-6-oxocyclohexane-1,3-dicarboxamide (CID 19233975) is 2-[5-bromo-2-[(4-chlorophenyl)methoxy]phenyl]-1-N,3-N-bis(2,5-dimethylphenyl)-4-hydroxy-4-methyl-6-oxocyclohexane-1,3-dicarboxamide.

What is the SMILES notation for 2-[5-bromo-2-[(4-chlorophenyl)methoxy]phenyl]-1-N,3-N-bis(2,5-dimethylphenyl)-4-hydroxy-4-methyl-6-oxocyclohexane-1,3-dicarboxamide?

The canonical SMILES for 2-[5-bromo-2-[(4-chlorophenyl)methoxy]phenyl]-1-N,3-N-bis(2,5-dimethylphenyl)-4-hydroxy-4-methyl-6-oxocyclohexane-1,3-dicarboxamide is Cc1ccc(C)c(NC(=O)C2C(=O)CC(C)(O)C(C(=O)Nc3cc(C)ccc3C)C2c2cc(Br)ccc2OCc2ccc(Cl)cc2)c1.

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

The InChIKey is VOPMDWDISWZTTM-UHFFFAOYSA-N. The full InChI is InChI=1S/C38H38BrClN2O5/c1-21-6-8-23(3)29(16-21)41-36(44)34-31(43)19-38(5,46)35(37(45)42-30-17-22(2)7-9-24(30)4)33(34)28-18-26(39)12-15-32(28)47-20-25-10-13-27(40)14-11-25/h6-18,33-35,46H,19-20H2,1-5H3,(H,41,44)(H,42,45).

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

2-[5-bromo-2-[(4-chlorophenyl)methoxy]phenyl]-1-N,3-N-bis(2,5-dimethylphenyl)-4-hydroxy-4-methyl-6-oxocyclohexane-1,3-dicarboxamide has a molecular weight of 718.09 g/mol, XLogP of 8.23, 8 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[5-bromo-2-[(4-chlorophenyl)methoxy]phenyl]-1-N,3-N-bis(2,5-dimethylphenyl)-4-hydroxy-4-methyl-6-oxocyclohexane-1,3-dicarboxamide is sourced from PubChem (CID 19233975), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).