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

C39H42N2O5 — CID 19233860

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

1-N,3-N-bis(2,5-dimethylphenyl)-4-hydroxy-4-methyl-2-[4-[(2-methylphenyl)methoxy]phenyl]-6-oxocyclohexane-1,3-dicarboxamide (PubChem CID 19233860) has the molecular formula C39H42N2O5 and a molecular weight of 618.77 g/mol. Its IUPAC name is 1-N,3-N-bis(2,5-dimethylphenyl)-4-hydroxy-4-methyl-2-[4-[(2-methylphenyl)methoxy]phenyl]-6-oxocyclohexane-1,3-dicarboxamide.

Molecular Properties

• Compound Name: 1-N,3-N-bis(2,5-dimethylphenyl)-4-hydroxy-4-methyl-2-[4-[(2-methylphenyl)methoxy]phenyl]-6-oxocyclohexane-1,3-dicarboxamide
• PubChem CID: 19233860
• Molecular Formula: C39H42N2O5
• Molecular Weight: 618.77 g/mol
• Exact Mass: 618.31
• IUPAC Name: 1-N,3-N-bis(2,5-dimethylphenyl)-4-hydroxy-4-methyl-2-[4-[(2-methylphenyl)methoxy]phenyl]-6-oxocyclohexane-1,3-dicarboxamide
• SMILES: Cc1ccc(C)c(NC(=O)C2C(=O)CC(C)(O)C(C(=O)Nc3cc(C)ccc3C)C2c2ccc(OCc3ccccc3C)cc2)c1
• InChI: InChI=1S/C39H42N2O5/c1-23-11-13-26(4)31(19-23)40-37(43)35-33(42)21-39(6,45)36(38(44)41-32-20-24(2)12-14-27(32)5)34(35)28-15-17-30(18-16-28)46-22-29-10-8-7-9-25(29)3/h7-20,34-36,45H,21-22H2,1-6H3,(H,40,43)(H,41,44)
• InChIKey: MMIGILZCCVNPMG-UHFFFAOYSA-N
• XLogP: 7.12
• TPSA: 104.73 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 5
• Rotatable Bonds: 8
• Heavy Atoms: 46
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	618.77
LogP ≤ 5	7.12
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 1-N,3-N-bis(2,5-dimethylphenyl)-4-hydroxy-4-methyl-2-[4-[(2-methylphenyl)methoxy]phenyl]-6-oxocyclohexane-1,3-dicarboxamide?

The IUPAC name of 1-N,3-N-bis(2,5-dimethylphenyl)-4-hydroxy-4-methyl-2-[4-[(2-methylphenyl)methoxy]phenyl]-6-oxocyclohexane-1,3-dicarboxamide (CID 19233860) is 1-N,3-N-bis(2,5-dimethylphenyl)-4-hydroxy-4-methyl-2-[4-[(2-methylphenyl)methoxy]phenyl]-6-oxocyclohexane-1,3-dicarboxamide.

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

The canonical SMILES for 1-N,3-N-bis(2,5-dimethylphenyl)-4-hydroxy-4-methyl-2-[4-[(2-methylphenyl)methoxy]phenyl]-6-oxocyclohexane-1,3-dicarboxamide is Cc1ccc(C)c(NC(=O)C2C(=O)CC(C)(O)C(C(=O)Nc3cc(C)ccc3C)C2c2ccc(OCc3ccccc3C)cc2)c1.

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

The InChIKey is MMIGILZCCVNPMG-UHFFFAOYSA-N. The full InChI is InChI=1S/C39H42N2O5/c1-23-11-13-26(4)31(19-23)40-37(43)35-33(42)21-39(6,45)36(38(44)41-32-20-24(2)12-14-27(32)5)34(35)28-15-17-30(18-16-28)46-22-29-10-8-7-9-25(29)3/h7-20,34-36,45H,21-22H2,1-6H3,(H,40,43)(H,41,44).

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

1-N,3-N-bis(2,5-dimethylphenyl)-4-hydroxy-4-methyl-2-[4-[(2-methylphenyl)methoxy]phenyl]-6-oxocyclohexane-1,3-dicarboxamide has a molecular weight of 618.77 g/mol, XLogP of 7.12, 8 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 1-N,3-N-bis(2,5-dimethylphenyl)-4-hydroxy-4-methyl-2-[4-[(2-methylphenyl)methoxy]phenyl]-6-oxocyclohexane-1,3-dicarboxamide is sourced from PubChem (CID 19233860), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).