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

C40H44N2O8 — CID 19233596

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

1-N,3-N-bis(2-ethoxyphenyl)-4-hydroxy-2-[3-methoxy-4-[(3-methylphenyl)methoxy]phenyl]-4-methyl-6-oxocyclohexane-1,3-dicarboxamide (PubChem CID 19233596) has the molecular formula C40H44N2O8 and a molecular weight of 680.80 g/mol. Its IUPAC name is 1-N,3-N-bis(2-ethoxyphenyl)-4-hydroxy-2-[3-methoxy-4-[(3-methylphenyl)methoxy]phenyl]-4-methyl-6-oxocyclohexane-1,3-dicarboxamide.

Molecular Properties

• Compound Name: 1-N,3-N-bis(2-ethoxyphenyl)-4-hydroxy-2-[3-methoxy-4-[(3-methylphenyl)methoxy]phenyl]-4-methyl-6-oxocyclohexane-1,3-dicarboxamide
• PubChem CID: 19233596
• Molecular Formula: C40H44N2O8
• Molecular Weight: 680.80 g/mol
• Exact Mass: 680.31
• IUPAC Name: 1-N,3-N-bis(2-ethoxyphenyl)-4-hydroxy-2-[3-methoxy-4-[(3-methylphenyl)methoxy]phenyl]-4-methyl-6-oxocyclohexane-1,3-dicarboxamide
• SMILES: CCOc1ccccc1NC(=O)C1C(=O)CC(C)(O)C(C(=O)Nc2ccccc2OCC)C1c1ccc(OCc2cccc(C)c2)c(OC)c1
• InChI: InChI=1S/C40H44N2O8/c1-6-48-31-17-10-8-15-28(31)41-38(44)36-30(43)23-40(4,46)37(39(45)42-29-16-9-11-18-32(29)49-7-2)35(36)27-19-20-33(34(22-27)47-5)50-24-26-14-12-13-25(3)21-26/h8-22,35-37,46H,6-7,23-24H2,1-5H3,(H,41,44)(H,42,45)
• InChIKey: CCONMGSHWNJFOV-UHFFFAOYSA-N
• XLogP: 6.70
• TPSA: 132.42 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 8
• Rotatable Bonds: 13
• Heavy Atoms: 50
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	680.80
LogP ≤ 5	6.70
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 1-N,3-N-bis(2-ethoxyphenyl)-4-hydroxy-2-[3-methoxy-4-[(3-methylphenyl)methoxy]phenyl]-4-methyl-6-oxocyclohexane-1,3-dicarboxamide?

The IUPAC name of 1-N,3-N-bis(2-ethoxyphenyl)-4-hydroxy-2-[3-methoxy-4-[(3-methylphenyl)methoxy]phenyl]-4-methyl-6-oxocyclohexane-1,3-dicarboxamide (CID 19233596) is 1-N,3-N-bis(2-ethoxyphenyl)-4-hydroxy-2-[3-methoxy-4-[(3-methylphenyl)methoxy]phenyl]-4-methyl-6-oxocyclohexane-1,3-dicarboxamide.

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

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

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

The InChIKey is CCONMGSHWNJFOV-UHFFFAOYSA-N. The full InChI is InChI=1S/C40H44N2O8/c1-6-48-31-17-10-8-15-28(31)41-38(44)36-30(43)23-40(4,46)37(39(45)42-29-16-9-11-18-32(29)49-7-2)35(36)27-19-20-33(34(22-27)47-5)50-24-26-14-12-13-25(3)21-26/h8-22,35-37,46H,6-7,23-24H2,1-5H3,(H,41,44)(H,42,45).

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

1-N,3-N-bis(2-ethoxyphenyl)-4-hydroxy-2-[3-methoxy-4-[(3-methylphenyl)methoxy]phenyl]-4-methyl-6-oxocyclohexane-1,3-dicarboxamide has a molecular weight of 680.80 g/mol, XLogP of 6.70, 13 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 1-N,3-N-bis(2-ethoxyphenyl)-4-hydroxy-2-[3-methoxy-4-[(3-methylphenyl)methoxy]phenyl]-4-methyl-6-oxocyclohexane-1,3-dicarboxamide is sourced from PubChem (CID 19233596), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).