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

C39H42N2O7 — CID 19233934

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

1-N,3-N-bis(2-ethoxyphenyl)-4-hydroxy-4-methyl-2-[3-[(2-methylphenyl)methoxy]phenyl]-6-oxocyclohexane-1,3-dicarboxamide (PubChem CID 19233934) has the molecular formula C39H42N2O7 and a molecular weight of 650.77 g/mol. Its IUPAC name is 1-N,3-N-bis(2-ethoxyphenyl)-4-hydroxy-4-methyl-2-[3-[(2-methylphenyl)methoxy]phenyl]-6-oxocyclohexane-1,3-dicarboxamide.

Molecular Properties

• Compound Name: 1-N,3-N-bis(2-ethoxyphenyl)-4-hydroxy-4-methyl-2-[3-[(2-methylphenyl)methoxy]phenyl]-6-oxocyclohexane-1,3-dicarboxamide
• PubChem CID: 19233934
• Molecular Formula: C39H42N2O7
• Molecular Weight: 650.77 g/mol
• Exact Mass: 650.30
• IUPAC Name: 1-N,3-N-bis(2-ethoxyphenyl)-4-hydroxy-4-methyl-2-[3-[(2-methylphenyl)methoxy]phenyl]-6-oxocyclohexane-1,3-dicarboxamide
• SMILES: CCOc1ccccc1NC(=O)C1C(=O)CC(C)(O)C(C(=O)Nc2ccccc2OCC)C1c1cccc(OCc2ccccc2C)c1
• InChI: InChI=1S/C39H42N2O7/c1-5-46-32-20-11-9-18-29(32)40-37(43)35-31(42)23-39(4,45)36(38(44)41-30-19-10-12-21-33(30)47-6-2)34(35)26-16-13-17-28(22-26)48-24-27-15-8-7-14-25(27)3/h7-22,34-36,45H,5-6,23-24H2,1-4H3,(H,40,43)(H,41,44)
• InChIKey: UCXMQUPSMHOFTF-UHFFFAOYSA-N
• XLogP: 6.69
• TPSA: 123.19 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 7
• Rotatable Bonds: 12
• Heavy Atoms: 48
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	650.77
LogP ≤ 5	6.69
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	7

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

The IUPAC name of 1-N,3-N-bis(2-ethoxyphenyl)-4-hydroxy-4-methyl-2-[3-[(2-methylphenyl)methoxy]phenyl]-6-oxocyclohexane-1,3-dicarboxamide (CID 19233934) is 1-N,3-N-bis(2-ethoxyphenyl)-4-hydroxy-4-methyl-2-[3-[(2-methylphenyl)methoxy]phenyl]-6-oxocyclohexane-1,3-dicarboxamide.

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

The canonical SMILES for 1-N,3-N-bis(2-ethoxyphenyl)-4-hydroxy-4-methyl-2-[3-[(2-methylphenyl)methoxy]phenyl]-6-oxocyclohexane-1,3-dicarboxamide is CCOc1ccccc1NC(=O)C1C(=O)CC(C)(O)C(C(=O)Nc2ccccc2OCC)C1c1cccc(OCc2ccccc2C)c1.

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

The InChIKey is UCXMQUPSMHOFTF-UHFFFAOYSA-N. The full InChI is InChI=1S/C39H42N2O7/c1-5-46-32-20-11-9-18-29(32)40-37(43)35-31(42)23-39(4,45)36(38(44)41-30-19-10-12-21-33(30)47-6-2)34(35)26-16-13-17-28(22-26)48-24-27-15-8-7-14-25(27)3/h7-22,34-36,45H,5-6,23-24H2,1-4H3,(H,40,43)(H,41,44).

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

1-N,3-N-bis(2-ethoxyphenyl)-4-hydroxy-4-methyl-2-[3-[(2-methylphenyl)methoxy]phenyl]-6-oxocyclohexane-1,3-dicarboxamide has a molecular weight of 650.77 g/mol, XLogP of 6.69, 12 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 1-N,3-N-bis(2-ethoxyphenyl)-4-hydroxy-4-methyl-2-[3-[(2-methylphenyl)methoxy]phenyl]-6-oxocyclohexane-1,3-dicarboxamide is sourced from PubChem (CID 19233934), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).