2-(4-ethoxy-3-methoxyphenyl)-4-hydroxy-1-N,3-N-bis(2-methoxyphenyl)-4-methyl-6-oxocyclohexane-1,3-dicarboxamide

C32H36N2O8 — CID 19224844

About 2-(4-ethoxy-3-methoxyphenyl)-4-hydroxy-1-N,3-N-bis(2-methoxyphenyl)-4-methyl-6-oxocyclohexane-1,3-dicarboxamide

2-(4-ethoxy-3-methoxyphenyl)-4-hydroxy-1-N,3-N-bis(2-methoxyphenyl)-4-methyl-6-oxocyclohexane-1,3-dicarboxamide (PubChem CID 19224844) has the molecular formula C32H36N2O8 and a molecular weight of 576.65 g/mol. Its IUPAC name is 2-(4-ethoxy-3-methoxyphenyl)-4-hydroxy-1-N,3-N-bis(2-methoxyphenyl)-4-methyl-6-oxocyclohexane-1,3-dicarboxamide.

Molecular Properties

• Compound Name: 2-(4-ethoxy-3-methoxyphenyl)-4-hydroxy-1-N,3-N-bis(2-methoxyphenyl)-4-methyl-6-oxocyclohexane-1,3-dicarboxamide
• PubChem CID: 19224844
• Molecular Formula: C32H36N2O8
• Molecular Weight: 576.65 g/mol
• Exact Mass: 576.25
• IUPAC Name: 2-(4-ethoxy-3-methoxyphenyl)-4-hydroxy-1-N,3-N-bis(2-methoxyphenyl)-4-methyl-6-oxocyclohexane-1,3-dicarboxamide
• SMILES: CCOc1ccc(C2C(C(=O)Nc3ccccc3OC)C(=O)CC(C)(O)C2C(=O)Nc2ccccc2OC)cc1OC
• InChI: InChI=1S/C32H36N2O8/c1-6-42-25-16-15-19(17-26(25)41-5)27-28(30(36)33-20-11-7-9-13-23(20)39-3)22(35)18-32(2,38)29(27)31(37)34-21-12-8-10-14-24(21)40-4/h7-17,27-29,38H,6,18H2,1-5H3,(H,33,36)(H,34,37)
• InChIKey: JNSGOENMWKGXEU-UHFFFAOYSA-N
• XLogP: 4.43
• TPSA: 132.42 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 8
• Rotatable Bonds: 10
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	576.65
LogP ≤ 5	4.43
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 2-(4-ethoxy-3-methoxyphenyl)-4-hydroxy-1-N,3-N-bis(2-methoxyphenyl)-4-methyl-6-oxocyclohexane-1,3-dicarboxamide?

The IUPAC name of 2-(4-ethoxy-3-methoxyphenyl)-4-hydroxy-1-N,3-N-bis(2-methoxyphenyl)-4-methyl-6-oxocyclohexane-1,3-dicarboxamide (CID 19224844) is 2-(4-ethoxy-3-methoxyphenyl)-4-hydroxy-1-N,3-N-bis(2-methoxyphenyl)-4-methyl-6-oxocyclohexane-1,3-dicarboxamide.

What is the SMILES notation for 2-(4-ethoxy-3-methoxyphenyl)-4-hydroxy-1-N,3-N-bis(2-methoxyphenyl)-4-methyl-6-oxocyclohexane-1,3-dicarboxamide?

The canonical SMILES for 2-(4-ethoxy-3-methoxyphenyl)-4-hydroxy-1-N,3-N-bis(2-methoxyphenyl)-4-methyl-6-oxocyclohexane-1,3-dicarboxamide is CCOc1ccc(C2C(C(=O)Nc3ccccc3OC)C(=O)CC(C)(O)C2C(=O)Nc2ccccc2OC)cc1OC.

What is the InChIKey of 2-(4-ethoxy-3-methoxyphenyl)-4-hydroxy-1-N,3-N-bis(2-methoxyphenyl)-4-methyl-6-oxocyclohexane-1,3-dicarboxamide?

The InChIKey is JNSGOENMWKGXEU-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H36N2O8/c1-6-42-25-16-15-19(17-26(25)41-5)27-28(30(36)33-20-11-7-9-13-23(20)39-3)22(35)18-32(2,38)29(27)31(37)34-21-12-8-10-14-24(21)40-4/h7-17,27-29,38H,6,18H2,1-5H3,(H,33,36)(H,34,37).

What are the key properties of 2-(4-ethoxy-3-methoxyphenyl)-4-hydroxy-1-N,3-N-bis(2-methoxyphenyl)-4-methyl-6-oxocyclohexane-1,3-dicarboxamide?

2-(4-ethoxy-3-methoxyphenyl)-4-hydroxy-1-N,3-N-bis(2-methoxyphenyl)-4-methyl-6-oxocyclohexane-1,3-dicarboxamide has a molecular weight of 576.65 g/mol, XLogP of 4.43, 10 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 2-(4-ethoxy-3-methoxyphenyl)-4-hydroxy-1-N,3-N-bis(2-methoxyphenyl)-4-methyl-6-oxocyclohexane-1,3-dicarboxamide is sourced from PubChem (CID 19224844), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).