4-hydroxy-2-[3-methoxy-4-[(3-methylphenyl)methoxy]phenyl]-4-methyl-6-oxo-1-N,3-N-diphenylcyclohexane-1,3-dicarboxamide

C36H36N2O6 — CID 19225248

About 4-hydroxy-2-[3-methoxy-4-[(3-methylphenyl)methoxy]phenyl]-4-methyl-6-oxo-1-N,3-N-diphenylcyclohexane-1,3-dicarboxamide

4-hydroxy-2-[3-methoxy-4-[(3-methylphenyl)methoxy]phenyl]-4-methyl-6-oxo-1-N,3-N-diphenylcyclohexane-1,3-dicarboxamide (PubChem CID 19225248) has the molecular formula C36H36N2O6 and a molecular weight of 592.69 g/mol. Its IUPAC name is 4-hydroxy-2-[3-methoxy-4-[(3-methylphenyl)methoxy]phenyl]-4-methyl-6-oxo-1-N,3-N-diphenylcyclohexane-1,3-dicarboxamide.

Molecular Properties

• Compound Name: 4-hydroxy-2-[3-methoxy-4-[(3-methylphenyl)methoxy]phenyl]-4-methyl-6-oxo-1-N,3-N-diphenylcyclohexane-1,3-dicarboxamide
• PubChem CID: 19225248
• Molecular Formula: C36H36N2O6
• Molecular Weight: 592.69 g/mol
• Exact Mass: 592.26
• IUPAC Name: 4-hydroxy-2-[3-methoxy-4-[(3-methylphenyl)methoxy]phenyl]-4-methyl-6-oxo-1-N,3-N-diphenylcyclohexane-1,3-dicarboxamide
• SMILES: COc1cc(C2C(C(=O)Nc3ccccc3)C(=O)CC(C)(O)C2C(=O)Nc2ccccc2)ccc1OCc1cccc(C)c1
• InChI: InChI=1S/C36H36N2O6/c1-23-11-10-12-24(19-23)22-44-29-18-17-25(20-30(29)43-3)31-32(34(40)37-26-13-6-4-7-14-26)28(39)21-36(2,42)33(31)35(41)38-27-15-8-5-9-16-27/h4-20,31-33,42H,21-22H2,1-3H3,(H,37,40)(H,38,41)
• InChIKey: FPJNTSBIMFUBTR-UHFFFAOYSA-N
• XLogP: 5.90
• TPSA: 113.96 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 6
• Rotatable Bonds: 9
• Heavy Atoms: 44
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	592.69
LogP ≤ 5	5.90
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 4-hydroxy-2-[3-methoxy-4-[(3-methylphenyl)methoxy]phenyl]-4-methyl-6-oxo-1-N,3-N-diphenylcyclohexane-1,3-dicarboxamide?

The IUPAC name of 4-hydroxy-2-[3-methoxy-4-[(3-methylphenyl)methoxy]phenyl]-4-methyl-6-oxo-1-N,3-N-diphenylcyclohexane-1,3-dicarboxamide (CID 19225248) is 4-hydroxy-2-[3-methoxy-4-[(3-methylphenyl)methoxy]phenyl]-4-methyl-6-oxo-1-N,3-N-diphenylcyclohexane-1,3-dicarboxamide.

What is the SMILES notation for 4-hydroxy-2-[3-methoxy-4-[(3-methylphenyl)methoxy]phenyl]-4-methyl-6-oxo-1-N,3-N-diphenylcyclohexane-1,3-dicarboxamide?

The canonical SMILES for 4-hydroxy-2-[3-methoxy-4-[(3-methylphenyl)methoxy]phenyl]-4-methyl-6-oxo-1-N,3-N-diphenylcyclohexane-1,3-dicarboxamide is COc1cc(C2C(C(=O)Nc3ccccc3)C(=O)CC(C)(O)C2C(=O)Nc2ccccc2)ccc1OCc1cccc(C)c1.

What is the InChIKey of 4-hydroxy-2-[3-methoxy-4-[(3-methylphenyl)methoxy]phenyl]-4-methyl-6-oxo-1-N,3-N-diphenylcyclohexane-1,3-dicarboxamide?

The InChIKey is FPJNTSBIMFUBTR-UHFFFAOYSA-N. The full InChI is InChI=1S/C36H36N2O6/c1-23-11-10-12-24(19-23)22-44-29-18-17-25(20-30(29)43-3)31-32(34(40)37-26-13-6-4-7-14-26)28(39)21-36(2,42)33(31)35(41)38-27-15-8-5-9-16-27/h4-20,31-33,42H,21-22H2,1-3H3,(H,37,40)(H,38,41).

What are the key properties of 4-hydroxy-2-[3-methoxy-4-[(3-methylphenyl)methoxy]phenyl]-4-methyl-6-oxo-1-N,3-N-diphenylcyclohexane-1,3-dicarboxamide?

4-hydroxy-2-[3-methoxy-4-[(3-methylphenyl)methoxy]phenyl]-4-methyl-6-oxo-1-N,3-N-diphenylcyclohexane-1,3-dicarboxamide has a molecular weight of 592.69 g/mol, XLogP of 5.90, 9 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 4-hydroxy-2-[3-methoxy-4-[(3-methylphenyl)methoxy]phenyl]-4-methyl-6-oxo-1-N,3-N-diphenylcyclohexane-1,3-dicarboxamide is sourced from PubChem (CID 19225248), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).