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

C33H38N2O8 — CID 19224853

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

4-hydroxy-1-N,3-N-bis(2-methoxyphenyl)-2-(3-methoxy-4-propan-2-yloxyphenyl)-4-methyl-6-oxocyclohexane-1,3-dicarboxamide (PubChem CID 19224853) has the molecular formula C33H38N2O8 and a molecular weight of 590.67 g/mol. Its IUPAC name is 4-hydroxy-1-N,3-N-bis(2-methoxyphenyl)-2-(3-methoxy-4-propan-2-yloxyphenyl)-4-methyl-6-oxocyclohexane-1,3-dicarboxamide.

Molecular Properties

• Compound Name: 4-hydroxy-1-N,3-N-bis(2-methoxyphenyl)-2-(3-methoxy-4-propan-2-yloxyphenyl)-4-methyl-6-oxocyclohexane-1,3-dicarboxamide
• PubChem CID: 19224853
• Molecular Formula: C33H38N2O8
• Molecular Weight: 590.67 g/mol
• Exact Mass: 590.26
• IUPAC Name: 4-hydroxy-1-N,3-N-bis(2-methoxyphenyl)-2-(3-methoxy-4-propan-2-yloxyphenyl)-4-methyl-6-oxocyclohexane-1,3-dicarboxamide
• SMILES: COc1ccccc1NC(=O)C1C(=O)CC(C)(O)C(C(=O)Nc2ccccc2OC)C1c1ccc(OC(C)C)c(OC)c1
• InChI: InChI=1S/C33H38N2O8/c1-19(2)43-26-16-15-20(17-27(26)42-6)28-29(31(37)34-21-11-7-9-13-24(21)40-4)23(36)18-33(3,39)30(28)32(38)35-22-12-8-10-14-25(22)41-5/h7-17,19,28-30,39H,18H2,1-6H3,(H,34,37)(H,35,38)
• InChIKey: JXXWFLSXRZMDTR-UHFFFAOYSA-N
• XLogP: 4.82
• TPSA: 132.42 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 8
• Rotatable Bonds: 10
• Heavy Atoms: 43
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	590.67
LogP ≤ 5	4.82
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 4-hydroxy-1-N,3-N-bis(2-methoxyphenyl)-2-(3-methoxy-4-propan-2-yloxyphenyl)-4-methyl-6-oxocyclohexane-1,3-dicarboxamide?

The IUPAC name of 4-hydroxy-1-N,3-N-bis(2-methoxyphenyl)-2-(3-methoxy-4-propan-2-yloxyphenyl)-4-methyl-6-oxocyclohexane-1,3-dicarboxamide (CID 19224853) is 4-hydroxy-1-N,3-N-bis(2-methoxyphenyl)-2-(3-methoxy-4-propan-2-yloxyphenyl)-4-methyl-6-oxocyclohexane-1,3-dicarboxamide.

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

The canonical SMILES for 4-hydroxy-1-N,3-N-bis(2-methoxyphenyl)-2-(3-methoxy-4-propan-2-yloxyphenyl)-4-methyl-6-oxocyclohexane-1,3-dicarboxamide is COc1ccccc1NC(=O)C1C(=O)CC(C)(O)C(C(=O)Nc2ccccc2OC)C1c1ccc(OC(C)C)c(OC)c1.

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

The InChIKey is JXXWFLSXRZMDTR-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H38N2O8/c1-19(2)43-26-16-15-20(17-27(26)42-6)28-29(31(37)34-21-11-7-9-13-24(21)40-4)23(36)18-33(3,39)30(28)32(38)35-22-12-8-10-14-25(22)41-5/h7-17,19,28-30,39H,18H2,1-6H3,(H,34,37)(H,35,38).

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

4-hydroxy-1-N,3-N-bis(2-methoxyphenyl)-2-(3-methoxy-4-propan-2-yloxyphenyl)-4-methyl-6-oxocyclohexane-1,3-dicarboxamide has a molecular weight of 590.67 g/mol, XLogP of 4.82, 10 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 4-hydroxy-1-N,3-N-bis(2-methoxyphenyl)-2-(3-methoxy-4-propan-2-yloxyphenyl)-4-methyl-6-oxocyclohexane-1,3-dicarboxamide is sourced from PubChem (CID 19224853), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).