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

C37H38N2O5 — CID 19225112

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

4-hydroxy-4-methyl-1-N,3-N-bis(2-methylphenyl)-2-[4-[(2-methylphenyl)methoxy]phenyl]-6-oxocyclohexane-1,3-dicarboxamide (PubChem CID 19225112) has the molecular formula C37H38N2O5 and a molecular weight of 590.72 g/mol. Its IUPAC name is 4-hydroxy-4-methyl-1-N,3-N-bis(2-methylphenyl)-2-[4-[(2-methylphenyl)methoxy]phenyl]-6-oxocyclohexane-1,3-dicarboxamide.

Molecular Properties

• Compound Name: 4-hydroxy-4-methyl-1-N,3-N-bis(2-methylphenyl)-2-[4-[(2-methylphenyl)methoxy]phenyl]-6-oxocyclohexane-1,3-dicarboxamide
• PubChem CID: 19225112
• Molecular Formula: C37H38N2O5
• Molecular Weight: 590.72 g/mol
• Exact Mass: 590.28
• IUPAC Name: 4-hydroxy-4-methyl-1-N,3-N-bis(2-methylphenyl)-2-[4-[(2-methylphenyl)methoxy]phenyl]-6-oxocyclohexane-1,3-dicarboxamide
• SMILES: Cc1ccccc1COc1ccc(C2C(C(=O)Nc3ccccc3C)C(=O)CC(C)(O)C2C(=O)Nc2ccccc2C)cc1
• InChI: InChI=1S/C37H38N2O5/c1-23-11-5-8-14-27(23)22-44-28-19-17-26(18-20-28)32-33(35(41)38-29-15-9-6-12-24(29)2)31(40)21-37(4,43)34(32)36(42)39-30-16-10-7-13-25(30)3/h5-20,32-34,43H,21-22H2,1-4H3,(H,38,41)(H,39,42)
• InChIKey: RDQHBLQAUMTYOG-UHFFFAOYSA-N
• XLogP: 6.51
• TPSA: 104.73 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 5
• Rotatable Bonds: 8
• Heavy Atoms: 44
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	590.72
LogP ≤ 5	6.51
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 4-hydroxy-4-methyl-1-N,3-N-bis(2-methylphenyl)-2-[4-[(2-methylphenyl)methoxy]phenyl]-6-oxocyclohexane-1,3-dicarboxamide?

The IUPAC name of 4-hydroxy-4-methyl-1-N,3-N-bis(2-methylphenyl)-2-[4-[(2-methylphenyl)methoxy]phenyl]-6-oxocyclohexane-1,3-dicarboxamide (CID 19225112) is 4-hydroxy-4-methyl-1-N,3-N-bis(2-methylphenyl)-2-[4-[(2-methylphenyl)methoxy]phenyl]-6-oxocyclohexane-1,3-dicarboxamide.

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

The canonical SMILES for 4-hydroxy-4-methyl-1-N,3-N-bis(2-methylphenyl)-2-[4-[(2-methylphenyl)methoxy]phenyl]-6-oxocyclohexane-1,3-dicarboxamide is Cc1ccccc1COc1ccc(C2C(C(=O)Nc3ccccc3C)C(=O)CC(C)(O)C2C(=O)Nc2ccccc2C)cc1.

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

The InChIKey is RDQHBLQAUMTYOG-UHFFFAOYSA-N. The full InChI is InChI=1S/C37H38N2O5/c1-23-11-5-8-14-27(23)22-44-28-19-17-26(18-20-28)32-33(35(41)38-29-15-9-6-12-24(29)2)31(40)21-37(4,43)34(32)36(42)39-30-16-10-7-13-25(30)3/h5-20,32-34,43H,21-22H2,1-4H3,(H,38,41)(H,39,42).

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

4-hydroxy-4-methyl-1-N,3-N-bis(2-methylphenyl)-2-[4-[(2-methylphenyl)methoxy]phenyl]-6-oxocyclohexane-1,3-dicarboxamide has a molecular weight of 590.72 g/mol, XLogP of 6.51, 8 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 4-hydroxy-4-methyl-1-N,3-N-bis(2-methylphenyl)-2-[4-[(2-methylphenyl)methoxy]phenyl]-6-oxocyclohexane-1,3-dicarboxamide is sourced from PubChem (CID 19225112), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).