4-hydroxy-2-(4-methoxy-3-nitrophenyl)-4-methyl-1-N,3-N-bis(2-methylphenyl)-6-oxocyclohexane-1,3-dicarboxamide

C30H31N3O7 — CID 19225083

About 4-hydroxy-2-(4-methoxy-3-nitrophenyl)-4-methyl-1-N,3-N-bis(2-methylphenyl)-6-oxocyclohexane-1,3-dicarboxamide

4-hydroxy-2-(4-methoxy-3-nitrophenyl)-4-methyl-1-N,3-N-bis(2-methylphenyl)-6-oxocyclohexane-1,3-dicarboxamide (PubChem CID 19225083) has the molecular formula C30H31N3O7 and a molecular weight of 545.59 g/mol. Its IUPAC name is 4-hydroxy-2-(4-methoxy-3-nitrophenyl)-4-methyl-1-N,3-N-bis(2-methylphenyl)-6-oxocyclohexane-1,3-dicarboxamide.

Molecular Properties

• Compound Name: 4-hydroxy-2-(4-methoxy-3-nitrophenyl)-4-methyl-1-N,3-N-bis(2-methylphenyl)-6-oxocyclohexane-1,3-dicarboxamide
• PubChem CID: 19225083
• Molecular Formula: C30H31N3O7
• Molecular Weight: 545.59 g/mol
• Exact Mass: 545.22
• IUPAC Name: 4-hydroxy-2-(4-methoxy-3-nitrophenyl)-4-methyl-1-N,3-N-bis(2-methylphenyl)-6-oxocyclohexane-1,3-dicarboxamide
• SMILES: COc1ccc(C2C(C(=O)Nc3ccccc3C)C(=O)CC(C)(O)C2C(=O)Nc2ccccc2C)cc1[N+](=O)[O-]
• InChI: InChI=1S/C30H31N3O7/c1-17-9-5-7-11-20(17)31-28(35)26-23(34)16-30(3,37)27(29(36)32-21-12-8-6-10-18(21)2)25(26)19-13-14-24(40-4)22(15-19)33(38)39/h5-15,25-27,37H,16H2,1-4H3,(H,31,35)(H,32,36)
• InChIKey: GHCMNSGAXMNSLN-UHFFFAOYSA-N
• XLogP: 4.54
• TPSA: 147.87 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 7
• Rotatable Bonds: 7
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	545.59
LogP ≤ 5	4.54
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 4-hydroxy-2-(4-methoxy-3-nitrophenyl)-4-methyl-1-N,3-N-bis(2-methylphenyl)-6-oxocyclohexane-1,3-dicarboxamide?

The IUPAC name of 4-hydroxy-2-(4-methoxy-3-nitrophenyl)-4-methyl-1-N,3-N-bis(2-methylphenyl)-6-oxocyclohexane-1,3-dicarboxamide (CID 19225083) is 4-hydroxy-2-(4-methoxy-3-nitrophenyl)-4-methyl-1-N,3-N-bis(2-methylphenyl)-6-oxocyclohexane-1,3-dicarboxamide.

What is the SMILES notation for 4-hydroxy-2-(4-methoxy-3-nitrophenyl)-4-methyl-1-N,3-N-bis(2-methylphenyl)-6-oxocyclohexane-1,3-dicarboxamide?

The canonical SMILES for 4-hydroxy-2-(4-methoxy-3-nitrophenyl)-4-methyl-1-N,3-N-bis(2-methylphenyl)-6-oxocyclohexane-1,3-dicarboxamide is COc1ccc(C2C(C(=O)Nc3ccccc3C)C(=O)CC(C)(O)C2C(=O)Nc2ccccc2C)cc1[N+](=O)[O-].

What is the InChIKey of 4-hydroxy-2-(4-methoxy-3-nitrophenyl)-4-methyl-1-N,3-N-bis(2-methylphenyl)-6-oxocyclohexane-1,3-dicarboxamide?

The InChIKey is GHCMNSGAXMNSLN-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H31N3O7/c1-17-9-5-7-11-20(17)31-28(35)26-23(34)16-30(3,37)27(29(36)32-21-12-8-6-10-18(21)2)25(26)19-13-14-24(40-4)22(15-19)33(38)39/h5-15,25-27,37H,16H2,1-4H3,(H,31,35)(H,32,36).

What are the key properties of 4-hydroxy-2-(4-methoxy-3-nitrophenyl)-4-methyl-1-N,3-N-bis(2-methylphenyl)-6-oxocyclohexane-1,3-dicarboxamide?

4-hydroxy-2-(4-methoxy-3-nitrophenyl)-4-methyl-1-N,3-N-bis(2-methylphenyl)-6-oxocyclohexane-1,3-dicarboxamide has a molecular weight of 545.59 g/mol, XLogP of 4.54, 7 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 4-hydroxy-2-(4-methoxy-3-nitrophenyl)-4-methyl-1-N,3-N-bis(2-methylphenyl)-6-oxocyclohexane-1,3-dicarboxamide is sourced from PubChem (CID 19225083), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).