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

C40H44N2O6 — CID 19233595

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

1-N,3-N-bis(2-ethylphenyl)-4-hydroxy-2-[3-methoxy-4-[(3-methylphenyl)methoxy]phenyl]-4-methyl-6-oxocyclohexane-1,3-dicarboxamide (PubChem CID 19233595) has the molecular formula C40H44N2O6 and a molecular weight of 648.80 g/mol. Its IUPAC name is 1-N,3-N-bis(2-ethylphenyl)-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-ethylphenyl)-4-hydroxy-2-[3-methoxy-4-[(3-methylphenyl)methoxy]phenyl]-4-methyl-6-oxocyclohexane-1,3-dicarboxamide
• PubChem CID: 19233595
• Molecular Formula: C40H44N2O6
• Molecular Weight: 648.80 g/mol
• Exact Mass: 648.32
• IUPAC Name: 1-N,3-N-bis(2-ethylphenyl)-4-hydroxy-2-[3-methoxy-4-[(3-methylphenyl)methoxy]phenyl]-4-methyl-6-oxocyclohexane-1,3-dicarboxamide
• SMILES: CCc1ccccc1NC(=O)C1C(=O)CC(C)(O)C(C(=O)Nc2ccccc2CC)C1c1ccc(OCc2cccc(C)c2)c(OC)c1
• InChI: InChI=1S/C40H44N2O6/c1-6-27-15-8-10-17-30(27)41-38(44)36-32(43)23-40(4,46)37(39(45)42-31-18-11-9-16-28(31)7-2)35(36)29-19-20-33(34(22-29)47-5)48-24-26-14-12-13-25(3)21-26/h8-22,35-37,46H,6-7,23-24H2,1-5H3,(H,41,44)(H,42,45)
• InChIKey: VQLJSUYVJMDISS-UHFFFAOYSA-N
• XLogP: 7.02
• TPSA: 113.96 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 6
• Rotatable Bonds: 11
• Heavy Atoms: 48
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	648.80
LogP ≤ 5	7.02
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	6

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-ethylphenyl)-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-ethylphenyl)-4-hydroxy-2-[3-methoxy-4-[(3-methylphenyl)methoxy]phenyl]-4-methyl-6-oxocyclohexane-1,3-dicarboxamide (CID 19233595) is 1-N,3-N-bis(2-ethylphenyl)-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-ethylphenyl)-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-ethylphenyl)-4-hydroxy-2-[3-methoxy-4-[(3-methylphenyl)methoxy]phenyl]-4-methyl-6-oxocyclohexane-1,3-dicarboxamide is CCc1ccccc1NC(=O)C1C(=O)CC(C)(O)C(C(=O)Nc2ccccc2CC)C1c1ccc(OCc2cccc(C)c2)c(OC)c1.

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

The InChIKey is VQLJSUYVJMDISS-UHFFFAOYSA-N. The full InChI is InChI=1S/C40H44N2O6/c1-6-27-15-8-10-17-30(27)41-38(44)36-32(43)23-40(4,46)37(39(45)42-31-18-11-9-16-28(31)7-2)35(36)29-19-20-33(34(22-29)47-5)48-24-26-14-12-13-25(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-ethylphenyl)-4-hydroxy-2-[3-methoxy-4-[(3-methylphenyl)methoxy]phenyl]-4-methyl-6-oxocyclohexane-1,3-dicarboxamide?

1-N,3-N-bis(2-ethylphenyl)-4-hydroxy-2-[3-methoxy-4-[(3-methylphenyl)methoxy]phenyl]-4-methyl-6-oxocyclohexane-1,3-dicarboxamide has a molecular weight of 648.80 g/mol, XLogP of 7.02, 11 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 1-N,3-N-bis(2-ethylphenyl)-4-hydroxy-2-[3-methoxy-4-[(3-methylphenyl)methoxy]phenyl]-4-methyl-6-oxocyclohexane-1,3-dicarboxamide is sourced from PubChem (CID 19233595), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).