1-[(3,4-dimethoxyphenyl)methyl]-3-(4-fluorophenyl)-1-[1-(4-methoxyphenyl)-2,5-dioxopyrrolidin-3-yl]urea

C27H26FN3O6 — CID 4637024

About 1-[(3,4-dimethoxyphenyl)methyl]-3-(4-fluorophenyl)-1-[1-(4-methoxyphenyl)-2,5-dioxopyrrolidin-3-yl]urea

1-[(3,4-dimethoxyphenyl)methyl]-3-(4-fluorophenyl)-1-[1-(4-methoxyphenyl)-2,5-dioxopyrrolidin-3-yl]urea (PubChem CID 4637024) has the molecular formula C27H26FN3O6 and a molecular weight of 507.52 g/mol. Its IUPAC name is 1-[(3,4-dimethoxyphenyl)methyl]-3-(4-fluorophenyl)-1-[1-(4-methoxyphenyl)-2,5-dioxopyrrolidin-3-yl]urea.

Molecular Properties

• Compound Name: 1-[(3,4-dimethoxyphenyl)methyl]-3-(4-fluorophenyl)-1-[1-(4-methoxyphenyl)-2,5-dioxopyrrolidin-3-yl]urea
• PubChem CID: 4637024
• Molecular Formula: C27H26FN3O6
• Molecular Weight: 507.52 g/mol
• Exact Mass: 507.18
• IUPAC Name: 1-[(3,4-dimethoxyphenyl)methyl]-3-(4-fluorophenyl)-1-[1-(4-methoxyphenyl)-2,5-dioxopyrrolidin-3-yl]urea
• SMILES: COc1ccc(N2C(=O)CC(N(Cc3ccc(OC)c(OC)c3)C(=O)Nc3ccc(F)cc3)C2=O)cc1
• InChI: InChI=1S/C27H26FN3O6/c1-35-21-11-9-20(10-12-21)31-25(32)15-22(26(31)33)30(27(34)29-19-7-5-18(28)6-8-19)16-17-4-13-23(36-2)24(14-17)37-3/h4-14,22H,15-16H2,1-3H3,(H,29,34)
• InChIKey: HYEAXTWJGSDFCY-UHFFFAOYSA-N
• XLogP: 4.22
• TPSA: 97.41 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 8
• 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': 'phthalimide', 'substructure': 'N/A'}

Frequently Asked Questions

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

The IUPAC name of 1-[(3,4-dimethoxyphenyl)methyl]-3-(4-fluorophenyl)-1-[1-(4-methoxyphenyl)-2,5-dioxopyrrolidin-3-yl]urea (CID 4637024) is 1-[(3,4-dimethoxyphenyl)methyl]-3-(4-fluorophenyl)-1-[1-(4-methoxyphenyl)-2,5-dioxopyrrolidin-3-yl]urea.

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

The canonical SMILES for 1-[(3,4-dimethoxyphenyl)methyl]-3-(4-fluorophenyl)-1-[1-(4-methoxyphenyl)-2,5-dioxopyrrolidin-3-yl]urea is COc1ccc(N2C(=O)CC(N(Cc3ccc(OC)c(OC)c3)C(=O)Nc3ccc(F)cc3)C2=O)cc1.

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

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

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

1-[(3,4-dimethoxyphenyl)methyl]-3-(4-fluorophenyl)-1-[1-(4-methoxyphenyl)-2,5-dioxopyrrolidin-3-yl]urea has a molecular weight of 507.52 g/mol, XLogP of 4.22, 8 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[(3,4-dimethoxyphenyl)methyl]-3-(4-fluorophenyl)-1-[1-(4-methoxyphenyl)-2,5-dioxopyrrolidin-3-yl]urea is sourced from PubChem (CID 4637024), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).