1-N,3-N-bis(2,4-dimethylphenyl)-4-hydroxy-2-(4-hydroxy-3-methoxy-5-nitrophenyl)-4-methyl-6-oxocyclohexane-1,3-dicarboxamide

C32H35N3O8 — CID 19224975

About 1-N,3-N-bis(2,4-dimethylphenyl)-4-hydroxy-2-(4-hydroxy-3-methoxy-5-nitrophenyl)-4-methyl-6-oxocyclohexane-1,3-dicarboxamide

1-N,3-N-bis(2,4-dimethylphenyl)-4-hydroxy-2-(4-hydroxy-3-methoxy-5-nitrophenyl)-4-methyl-6-oxocyclohexane-1,3-dicarboxamide (PubChem CID 19224975) has the molecular formula C32H35N3O8 and a molecular weight of 589.65 g/mol. Its IUPAC name is 1-N,3-N-bis(2,4-dimethylphenyl)-4-hydroxy-2-(4-hydroxy-3-methoxy-5-nitrophenyl)-4-methyl-6-oxocyclohexane-1,3-dicarboxamide.

Molecular Properties

• Compound Name: 1-N,3-N-bis(2,4-dimethylphenyl)-4-hydroxy-2-(4-hydroxy-3-methoxy-5-nitrophenyl)-4-methyl-6-oxocyclohexane-1,3-dicarboxamide
• PubChem CID: 19224975
• Molecular Formula: C32H35N3O8
• Molecular Weight: 589.65 g/mol
• Exact Mass: 589.24
• IUPAC Name: 1-N,3-N-bis(2,4-dimethylphenyl)-4-hydroxy-2-(4-hydroxy-3-methoxy-5-nitrophenyl)-4-methyl-6-oxocyclohexane-1,3-dicarboxamide
• SMILES: COc1cc(C2C(C(=O)Nc3ccc(C)cc3C)C(=O)CC(C)(O)C2C(=O)Nc2ccc(C)cc2C)cc([N+](=O)[O-])c1O
• InChI: InChI=1S/C32H35N3O8/c1-16-7-9-21(18(3)11-16)33-30(38)27-24(36)15-32(5,40)28(31(39)34-22-10-8-17(2)12-19(22)4)26(27)20-13-23(35(41)42)29(37)25(14-20)43-6/h7-14,26-28,37,40H,15H2,1-6H3,(H,33,38)(H,34,39)
• InChIKey: LZNLTDVYTLXFPD-UHFFFAOYSA-N
• XLogP: 4.86
• TPSA: 168.10 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 8
• Rotatable Bonds: 7
• Heavy Atoms: 43
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	589.65
LogP ≤ 5	4.86
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	8

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 1-N,3-N-bis(2,4-dimethylphenyl)-4-hydroxy-2-(4-hydroxy-3-methoxy-5-nitrophenyl)-4-methyl-6-oxocyclohexane-1,3-dicarboxamide?

The IUPAC name of 1-N,3-N-bis(2,4-dimethylphenyl)-4-hydroxy-2-(4-hydroxy-3-methoxy-5-nitrophenyl)-4-methyl-6-oxocyclohexane-1,3-dicarboxamide (CID 19224975) is 1-N,3-N-bis(2,4-dimethylphenyl)-4-hydroxy-2-(4-hydroxy-3-methoxy-5-nitrophenyl)-4-methyl-6-oxocyclohexane-1,3-dicarboxamide.

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

The canonical SMILES for 1-N,3-N-bis(2,4-dimethylphenyl)-4-hydroxy-2-(4-hydroxy-3-methoxy-5-nitrophenyl)-4-methyl-6-oxocyclohexane-1,3-dicarboxamide is COc1cc(C2C(C(=O)Nc3ccc(C)cc3C)C(=O)CC(C)(O)C2C(=O)Nc2ccc(C)cc2C)cc([N+](=O)[O-])c1O.

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

The InChIKey is LZNLTDVYTLXFPD-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H35N3O8/c1-16-7-9-21(18(3)11-16)33-30(38)27-24(36)15-32(5,40)28(31(39)34-22-10-8-17(2)12-19(22)4)26(27)20-13-23(35(41)42)29(37)25(14-20)43-6/h7-14,26-28,37,40H,15H2,1-6H3,(H,33,38)(H,34,39).

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

1-N,3-N-bis(2,4-dimethylphenyl)-4-hydroxy-2-(4-hydroxy-3-methoxy-5-nitrophenyl)-4-methyl-6-oxocyclohexane-1,3-dicarboxamide has a molecular weight of 589.65 g/mol, XLogP of 4.86, 7 rotatable bonds, 4 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 1-N,3-N-bis(2,4-dimethylphenyl)-4-hydroxy-2-(4-hydroxy-3-methoxy-5-nitrophenyl)-4-methyl-6-oxocyclohexane-1,3-dicarboxamide is sourced from PubChem (CID 19224975), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).