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

C38H39ClN2O5 — CID 19225008

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

2-[4-[(2-chlorophenyl)methoxy]phenyl]-1-N,3-N-bis(2,4-dimethylphenyl)-4-hydroxy-4-methyl-6-oxocyclohexane-1,3-dicarboxamide (PubChem CID 19225008) has the molecular formula C38H39ClN2O5 and a molecular weight of 639.19 g/mol. Its IUPAC name is 2-[4-[(2-chlorophenyl)methoxy]phenyl]-1-N,3-N-bis(2,4-dimethylphenyl)-4-hydroxy-4-methyl-6-oxocyclohexane-1,3-dicarboxamide.

Molecular Properties

• Compound Name: 2-[4-[(2-chlorophenyl)methoxy]phenyl]-1-N,3-N-bis(2,4-dimethylphenyl)-4-hydroxy-4-methyl-6-oxocyclohexane-1,3-dicarboxamide
• PubChem CID: 19225008
• Molecular Formula: C38H39ClN2O5
• Molecular Weight: 639.19 g/mol
• Exact Mass: 638.25
• IUPAC Name: 2-[4-[(2-chlorophenyl)methoxy]phenyl]-1-N,3-N-bis(2,4-dimethylphenyl)-4-hydroxy-4-methyl-6-oxocyclohexane-1,3-dicarboxamide
• SMILES: Cc1ccc(NC(=O)C2C(=O)CC(C)(O)C(C(=O)Nc3ccc(C)cc3C)C2c2ccc(OCc3ccccc3Cl)cc2)c(C)c1
• InChI: InChI=1S/C38H39ClN2O5/c1-22-10-16-30(24(3)18-22)40-36(43)34-32(42)20-38(5,45)35(37(44)41-31-17-11-23(2)19-25(31)4)33(34)26-12-14-28(15-13-26)46-21-27-8-6-7-9-29(27)39/h6-19,33-35,45H,20-21H2,1-5H3,(H,40,43)(H,41,44)
• InChIKey: OQTNPBBRSQNAFK-UHFFFAOYSA-N
• XLogP: 7.47
• 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	639.19
LogP ≤ 5	7.47
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 2-[4-[(2-chlorophenyl)methoxy]phenyl]-1-N,3-N-bis(2,4-dimethylphenyl)-4-hydroxy-4-methyl-6-oxocyclohexane-1,3-dicarboxamide?

The IUPAC name of 2-[4-[(2-chlorophenyl)methoxy]phenyl]-1-N,3-N-bis(2,4-dimethylphenyl)-4-hydroxy-4-methyl-6-oxocyclohexane-1,3-dicarboxamide (CID 19225008) is 2-[4-[(2-chlorophenyl)methoxy]phenyl]-1-N,3-N-bis(2,4-dimethylphenyl)-4-hydroxy-4-methyl-6-oxocyclohexane-1,3-dicarboxamide.

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

The canonical SMILES for 2-[4-[(2-chlorophenyl)methoxy]phenyl]-1-N,3-N-bis(2,4-dimethylphenyl)-4-hydroxy-4-methyl-6-oxocyclohexane-1,3-dicarboxamide is Cc1ccc(NC(=O)C2C(=O)CC(C)(O)C(C(=O)Nc3ccc(C)cc3C)C2c2ccc(OCc3ccccc3Cl)cc2)c(C)c1.

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

The InChIKey is OQTNPBBRSQNAFK-UHFFFAOYSA-N. The full InChI is InChI=1S/C38H39ClN2O5/c1-22-10-16-30(24(3)18-22)40-36(43)34-32(42)20-38(5,45)35(37(44)41-31-17-11-23(2)19-25(31)4)33(34)26-12-14-28(15-13-26)46-21-27-8-6-7-9-29(27)39/h6-19,33-35,45H,20-21H2,1-5H3,(H,40,43)(H,41,44).

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

2-[4-[(2-chlorophenyl)methoxy]phenyl]-1-N,3-N-bis(2,4-dimethylphenyl)-4-hydroxy-4-methyl-6-oxocyclohexane-1,3-dicarboxamide has a molecular weight of 639.19 g/mol, XLogP of 7.47, 8 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[4-[(2-chlorophenyl)methoxy]phenyl]-1-N,3-N-bis(2,4-dimethylphenyl)-4-hydroxy-4-methyl-6-oxocyclohexane-1,3-dicarboxamide is sourced from PubChem (CID 19225008), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).