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

C41H46N2O8 — CID 19233811

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

2-[3-ethoxy-4-[(3-methylphenyl)methoxy]phenyl]-1-N,3-N-bis(2-ethoxyphenyl)-4-hydroxy-4-methyl-6-oxocyclohexane-1,3-dicarboxamide (PubChem CID 19233811) has the molecular formula C41H46N2O8 and a molecular weight of 694.83 g/mol. Its IUPAC name is 2-[3-ethoxy-4-[(3-methylphenyl)methoxy]phenyl]-1-N,3-N-bis(2-ethoxyphenyl)-4-hydroxy-4-methyl-6-oxocyclohexane-1,3-dicarboxamide.

Molecular Properties

• Compound Name: 2-[3-ethoxy-4-[(3-methylphenyl)methoxy]phenyl]-1-N,3-N-bis(2-ethoxyphenyl)-4-hydroxy-4-methyl-6-oxocyclohexane-1,3-dicarboxamide
• PubChem CID: 19233811
• Molecular Formula: C41H46N2O8
• Molecular Weight: 694.83 g/mol
• Exact Mass: 694.33
• IUPAC Name: 2-[3-ethoxy-4-[(3-methylphenyl)methoxy]phenyl]-1-N,3-N-bis(2-ethoxyphenyl)-4-hydroxy-4-methyl-6-oxocyclohexane-1,3-dicarboxamide
• SMILES: CCOc1ccccc1NC(=O)C1C(=O)CC(C)(O)C(C(=O)Nc2ccccc2OCC)C1c1ccc(OCc2cccc(C)c2)c(OCC)c1
• InChI: InChI=1S/C41H46N2O8/c1-6-48-32-18-11-9-16-29(32)42-39(45)37-31(44)24-41(5,47)38(40(46)43-30-17-10-12-19-33(30)49-7-2)36(37)28-20-21-34(35(23-28)50-8-3)51-25-27-15-13-14-26(4)22-27/h9-23,36-38,47H,6-8,24-25H2,1-5H3,(H,42,45)(H,43,46)
• InChIKey: LWTNHHLWVNSCIW-UHFFFAOYSA-N
• XLogP: 7.09
• TPSA: 132.42 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 8
• Rotatable Bonds: 14
• Heavy Atoms: 51
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	694.83
LogP ≤ 5	7.09
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-[3-ethoxy-4-[(3-methylphenyl)methoxy]phenyl]-1-N,3-N-bis(2-ethoxyphenyl)-4-hydroxy-4-methyl-6-oxocyclohexane-1,3-dicarboxamide?

The IUPAC name of 2-[3-ethoxy-4-[(3-methylphenyl)methoxy]phenyl]-1-N,3-N-bis(2-ethoxyphenyl)-4-hydroxy-4-methyl-6-oxocyclohexane-1,3-dicarboxamide (CID 19233811) is 2-[3-ethoxy-4-[(3-methylphenyl)methoxy]phenyl]-1-N,3-N-bis(2-ethoxyphenyl)-4-hydroxy-4-methyl-6-oxocyclohexane-1,3-dicarboxamide.

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

The canonical SMILES for 2-[3-ethoxy-4-[(3-methylphenyl)methoxy]phenyl]-1-N,3-N-bis(2-ethoxyphenyl)-4-hydroxy-4-methyl-6-oxocyclohexane-1,3-dicarboxamide is CCOc1ccccc1NC(=O)C1C(=O)CC(C)(O)C(C(=O)Nc2ccccc2OCC)C1c1ccc(OCc2cccc(C)c2)c(OCC)c1.

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

The InChIKey is LWTNHHLWVNSCIW-UHFFFAOYSA-N. The full InChI is InChI=1S/C41H46N2O8/c1-6-48-32-18-11-9-16-29(32)42-39(45)37-31(44)24-41(5,47)38(40(46)43-30-17-10-12-19-33(30)49-7-2)36(37)28-20-21-34(35(23-28)50-8-3)51-25-27-15-13-14-26(4)22-27/h9-23,36-38,47H,6-8,24-25H2,1-5H3,(H,42,45)(H,43,46).

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

2-[3-ethoxy-4-[(3-methylphenyl)methoxy]phenyl]-1-N,3-N-bis(2-ethoxyphenyl)-4-hydroxy-4-methyl-6-oxocyclohexane-1,3-dicarboxamide has a molecular weight of 694.83 g/mol, XLogP of 7.09, 14 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[3-ethoxy-4-[(3-methylphenyl)methoxy]phenyl]-1-N,3-N-bis(2-ethoxyphenyl)-4-hydroxy-4-methyl-6-oxocyclohexane-1,3-dicarboxamide is sourced from PubChem (CID 19233811), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).