2-(3-bromo-4-hexoxy-5-methoxyphenyl)-1-N,3-N-bis(2,3-dimethylphenyl)-4-hydroxy-4-methyl-6-oxocyclohexane-1,3-dicarboxamide

C38H47BrN2O6 — CID 19233629

About 2-(3-bromo-4-hexoxy-5-methoxyphenyl)-1-N,3-N-bis(2,3-dimethylphenyl)-4-hydroxy-4-methyl-6-oxocyclohexane-1,3-dicarboxamide

2-(3-bromo-4-hexoxy-5-methoxyphenyl)-1-N,3-N-bis(2,3-dimethylphenyl)-4-hydroxy-4-methyl-6-oxocyclohexane-1,3-dicarboxamide (PubChem CID 19233629) has the molecular formula C38H47BrN2O6 and a molecular weight of 707.71 g/mol. Its IUPAC name is 2-(3-bromo-4-hexoxy-5-methoxyphenyl)-1-N,3-N-bis(2,3-dimethylphenyl)-4-hydroxy-4-methyl-6-oxocyclohexane-1,3-dicarboxamide.

Molecular Properties

• Compound Name: 2-(3-bromo-4-hexoxy-5-methoxyphenyl)-1-N,3-N-bis(2,3-dimethylphenyl)-4-hydroxy-4-methyl-6-oxocyclohexane-1,3-dicarboxamide
• PubChem CID: 19233629
• Molecular Formula: C38H47BrN2O6
• Molecular Weight: 707.71 g/mol
• Exact Mass: 706.26
• IUPAC Name: 2-(3-bromo-4-hexoxy-5-methoxyphenyl)-1-N,3-N-bis(2,3-dimethylphenyl)-4-hydroxy-4-methyl-6-oxocyclohexane-1,3-dicarboxamide
• SMILES: CCCCCCOc1c(Br)cc(C2C(C(=O)Nc3cccc(C)c3C)C(=O)CC(C)(O)C2C(=O)Nc2cccc(C)c2C)cc1OC
• InChI: InChI=1S/C38H47BrN2O6/c1-8-9-10-11-18-47-35-27(39)19-26(20-31(35)46-7)32-33(36(43)40-28-16-12-14-22(2)24(28)4)30(42)21-38(6,45)34(32)37(44)41-29-17-13-15-23(3)25(29)5/h12-17,19-20,32-34,45H,8-11,18,21H2,1-7H3,(H,40,43)(H,41,44)
• InChIKey: GTBFIGMXVSDLGM-UHFFFAOYSA-N
• XLogP: 7.97
• TPSA: 113.96 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 6
• Rotatable Bonds: 12
• Heavy Atoms: 47
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	707.71
LogP ≤ 5	7.97
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 2-(3-bromo-4-hexoxy-5-methoxyphenyl)-1-N,3-N-bis(2,3-dimethylphenyl)-4-hydroxy-4-methyl-6-oxocyclohexane-1,3-dicarboxamide?

The IUPAC name of 2-(3-bromo-4-hexoxy-5-methoxyphenyl)-1-N,3-N-bis(2,3-dimethylphenyl)-4-hydroxy-4-methyl-6-oxocyclohexane-1,3-dicarboxamide (CID 19233629) is 2-(3-bromo-4-hexoxy-5-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-(3-bromo-4-hexoxy-5-methoxyphenyl)-1-N,3-N-bis(2,3-dimethylphenyl)-4-hydroxy-4-methyl-6-oxocyclohexane-1,3-dicarboxamide?

The canonical SMILES for 2-(3-bromo-4-hexoxy-5-methoxyphenyl)-1-N,3-N-bis(2,3-dimethylphenyl)-4-hydroxy-4-methyl-6-oxocyclohexane-1,3-dicarboxamide is CCCCCCOc1c(Br)cc(C2C(C(=O)Nc3cccc(C)c3C)C(=O)CC(C)(O)C2C(=O)Nc2cccc(C)c2C)cc1OC.

What is the InChIKey of 2-(3-bromo-4-hexoxy-5-methoxyphenyl)-1-N,3-N-bis(2,3-dimethylphenyl)-4-hydroxy-4-methyl-6-oxocyclohexane-1,3-dicarboxamide?

The InChIKey is GTBFIGMXVSDLGM-UHFFFAOYSA-N. The full InChI is InChI=1S/C38H47BrN2O6/c1-8-9-10-11-18-47-35-27(39)19-26(20-31(35)46-7)32-33(36(43)40-28-16-12-14-22(2)24(28)4)30(42)21-38(6,45)34(32)37(44)41-29-17-13-15-23(3)25(29)5/h12-17,19-20,32-34,45H,8-11,18,21H2,1-7H3,(H,40,43)(H,41,44).

What are the key properties of 2-(3-bromo-4-hexoxy-5-methoxyphenyl)-1-N,3-N-bis(2,3-dimethylphenyl)-4-hydroxy-4-methyl-6-oxocyclohexane-1,3-dicarboxamide?

2-(3-bromo-4-hexoxy-5-methoxyphenyl)-1-N,3-N-bis(2,3-dimethylphenyl)-4-hydroxy-4-methyl-6-oxocyclohexane-1,3-dicarboxamide has a molecular weight of 707.71 g/mol, XLogP of 7.97, 12 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 2-(3-bromo-4-hexoxy-5-methoxyphenyl)-1-N,3-N-bis(2,3-dimethylphenyl)-4-hydroxy-4-methyl-6-oxocyclohexane-1,3-dicarboxamide is sourced from PubChem (CID 19233629), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).