2-[3-[(3,4-dimethoxyphenyl)methyl]-1-(3-methoxyphenyl)-2,5-dioxoimidazolidin-4-yl]-N-(4-fluorophenyl)acetamide

C27H26FN3O6 — CID 4602426

About 2-[3-[(3,4-dimethoxyphenyl)methyl]-1-(3-methoxyphenyl)-2,5-dioxoimidazolidin-4-yl]-N-(4-fluorophenyl)acetamide

2-[3-[(3,4-dimethoxyphenyl)methyl]-1-(3-methoxyphenyl)-2,5-dioxoimidazolidin-4-yl]-N-(4-fluorophenyl)acetamide (PubChem CID 4602426) has the molecular formula C27H26FN3O6 and a molecular weight of 507.52 g/mol. Its IUPAC name is 2-[3-[(3,4-dimethoxyphenyl)methyl]-1-(3-methoxyphenyl)-2,5-dioxoimidazolidin-4-yl]-N-(4-fluorophenyl)acetamide.

Molecular Properties

• Compound Name: 2-[3-[(3,4-dimethoxyphenyl)methyl]-1-(3-methoxyphenyl)-2,5-dioxoimidazolidin-4-yl]-N-(4-fluorophenyl)acetamide
• PubChem CID: 4602426
• Molecular Formula: C27H26FN3O6
• Molecular Weight: 507.52 g/mol
• Exact Mass: 507.18
• IUPAC Name: 2-[3-[(3,4-dimethoxyphenyl)methyl]-1-(3-methoxyphenyl)-2,5-dioxoimidazolidin-4-yl]-N-(4-fluorophenyl)acetamide
• SMILES: COc1cccc(N2C(=O)C(CC(=O)Nc3ccc(F)cc3)N(Cc3ccc(OC)c(OC)c3)C2=O)c1
• InChI: InChI=1S/C27H26FN3O6/c1-35-21-6-4-5-20(14-21)31-26(33)22(15-25(32)29-19-10-8-18(28)9-11-19)30(27(31)34)16-17-7-12-23(36-2)24(13-17)37-3/h4-14,22H,15-16H2,1-3H3,(H,29,32)
• InChIKey: XCESGTJDTDMWPX-UHFFFAOYSA-N
• XLogP: 4.22
• TPSA: 97.41 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 9
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	507.52
LogP ≤ 5	4.22
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'hydantoin', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 2-[3-[(3,4-dimethoxyphenyl)methyl]-1-(3-methoxyphenyl)-2,5-dioxoimidazolidin-4-yl]-N-(4-fluorophenyl)acetamide?

The IUPAC name of 2-[3-[(3,4-dimethoxyphenyl)methyl]-1-(3-methoxyphenyl)-2,5-dioxoimidazolidin-4-yl]-N-(4-fluorophenyl)acetamide (CID 4602426) is 2-[3-[(3,4-dimethoxyphenyl)methyl]-1-(3-methoxyphenyl)-2,5-dioxoimidazolidin-4-yl]-N-(4-fluorophenyl)acetamide.

What is the SMILES notation for 2-[3-[(3,4-dimethoxyphenyl)methyl]-1-(3-methoxyphenyl)-2,5-dioxoimidazolidin-4-yl]-N-(4-fluorophenyl)acetamide?

The canonical SMILES for 2-[3-[(3,4-dimethoxyphenyl)methyl]-1-(3-methoxyphenyl)-2,5-dioxoimidazolidin-4-yl]-N-(4-fluorophenyl)acetamide is COc1cccc(N2C(=O)C(CC(=O)Nc3ccc(F)cc3)N(Cc3ccc(OC)c(OC)c3)C2=O)c1.

What is the InChIKey of 2-[3-[(3,4-dimethoxyphenyl)methyl]-1-(3-methoxyphenyl)-2,5-dioxoimidazolidin-4-yl]-N-(4-fluorophenyl)acetamide?

The InChIKey is XCESGTJDTDMWPX-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H26FN3O6/c1-35-21-6-4-5-20(14-21)31-26(33)22(15-25(32)29-19-10-8-18(28)9-11-19)30(27(31)34)16-17-7-12-23(36-2)24(13-17)37-3/h4-14,22H,15-16H2,1-3H3,(H,29,32).

What are the key properties of 2-[3-[(3,4-dimethoxyphenyl)methyl]-1-(3-methoxyphenyl)-2,5-dioxoimidazolidin-4-yl]-N-(4-fluorophenyl)acetamide?

2-[3-[(3,4-dimethoxyphenyl)methyl]-1-(3-methoxyphenyl)-2,5-dioxoimidazolidin-4-yl]-N-(4-fluorophenyl)acetamide has a molecular weight of 507.52 g/mol, XLogP of 4.22, 9 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[3-[(3,4-dimethoxyphenyl)methyl]-1-(3-methoxyphenyl)-2,5-dioxoimidazolidin-4-yl]-N-(4-fluorophenyl)acetamide is sourced from PubChem (CID 4602426), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).