ethyl 3-[[2-[(4R)-1-(4-fluorophenyl)-3-[(3-methoxyphenyl)methyl]-2,5-dioxoimidazolidin-4-yl]acetyl]amino]benzoate

C28H26FN3O6 — CID 40774526

About ethyl 3-[[2-[(4R)-1-(4-fluorophenyl)-3-[(3-methoxyphenyl)methyl]-2,5-dioxoimidazolidin-4-yl]acetyl]amino]benzoate

ethyl 3-[[2-[(4R)-1-(4-fluorophenyl)-3-[(3-methoxyphenyl)methyl]-2,5-dioxoimidazolidin-4-yl]acetyl]amino]benzoate (PubChem CID 40774526) has the molecular formula C28H26FN3O6 and a molecular weight of 519.53 g/mol. Its IUPAC name is ethyl 3-[[2-[(4R)-1-(4-fluorophenyl)-3-[(3-methoxyphenyl)methyl]-2,5-dioxoimidazolidin-4-yl]acetyl]amino]benzoate.

Molecular Properties

• Compound Name: ethyl 3-[[2-[(4R)-1-(4-fluorophenyl)-3-[(3-methoxyphenyl)methyl]-2,5-dioxoimidazolidin-4-yl]acetyl]amino]benzoate
• PubChem CID: 40774526
• Molecular Formula: C28H26FN3O6
• Molecular Weight: 519.53 g/mol
• Exact Mass: 519.18
• IUPAC Name: ethyl 3-[[2-[(4R)-1-(4-fluorophenyl)-3-[(3-methoxyphenyl)methyl]-2,5-dioxoimidazolidin-4-yl]acetyl]amino]benzoate
• SMILES: CCOC(=O)c1cccc(NC(=O)C[C@@H]2C(=O)N(c3ccc(F)cc3)C(=O)N2Cc2cccc(OC)c2)c1
• InChI: InChI=1S/C28H26FN3O6/c1-3-38-27(35)19-7-5-8-21(15-19)30-25(33)16-24-26(34)32(22-12-10-20(29)11-13-22)28(36)31(24)17-18-6-4-9-23(14-18)37-2/h4-15,24H,3,16-17H2,1-2H3,(H,30,33)/t24-/m1/s1
• InChIKey: AJJUFALLHBPBQR-XMMPIXPASA-N
• XLogP: 4.38
• TPSA: 105.25 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 9
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	519.53
LogP ≤ 5	4.38
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 ethyl 3-[[2-[(4R)-1-(4-fluorophenyl)-3-[(3-methoxyphenyl)methyl]-2,5-dioxoimidazolidin-4-yl]acetyl]amino]benzoate?

The IUPAC name of ethyl 3-[[2-[(4R)-1-(4-fluorophenyl)-3-[(3-methoxyphenyl)methyl]-2,5-dioxoimidazolidin-4-yl]acetyl]amino]benzoate (CID 40774526) is ethyl 3-[[2-[(4R)-1-(4-fluorophenyl)-3-[(3-methoxyphenyl)methyl]-2,5-dioxoimidazolidin-4-yl]acetyl]amino]benzoate.

What is the SMILES notation for ethyl 3-[[2-[(4R)-1-(4-fluorophenyl)-3-[(3-methoxyphenyl)methyl]-2,5-dioxoimidazolidin-4-yl]acetyl]amino]benzoate?

The canonical SMILES for ethyl 3-[[2-[(4R)-1-(4-fluorophenyl)-3-[(3-methoxyphenyl)methyl]-2,5-dioxoimidazolidin-4-yl]acetyl]amino]benzoate is CCOC(=O)c1cccc(NC(=O)C[C@@H]2C(=O)N(c3ccc(F)cc3)C(=O)N2Cc2cccc(OC)c2)c1.

What is the InChIKey of ethyl 3-[[2-[(4R)-1-(4-fluorophenyl)-3-[(3-methoxyphenyl)methyl]-2,5-dioxoimidazolidin-4-yl]acetyl]amino]benzoate?

The InChIKey is AJJUFALLHBPBQR-XMMPIXPASA-N. The full InChI is InChI=1S/C28H26FN3O6/c1-3-38-27(35)19-7-5-8-21(15-19)30-25(33)16-24-26(34)32(22-12-10-20(29)11-13-22)28(36)31(24)17-18-6-4-9-23(14-18)37-2/h4-15,24H,3,16-17H2,1-2H3,(H,30,33)/t24-/m1/s1.

What are the key properties of ethyl 3-[[2-[(4R)-1-(4-fluorophenyl)-3-[(3-methoxyphenyl)methyl]-2,5-dioxoimidazolidin-4-yl]acetyl]amino]benzoate?

ethyl 3-[[2-[(4R)-1-(4-fluorophenyl)-3-[(3-methoxyphenyl)methyl]-2,5-dioxoimidazolidin-4-yl]acetyl]amino]benzoate has a molecular weight of 519.53 g/mol, XLogP of 4.38, 9 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for ethyl 3-[[2-[(4R)-1-(4-fluorophenyl)-3-[(3-methoxyphenyl)methyl]-2,5-dioxoimidazolidin-4-yl]acetyl]amino]benzoate is sourced from PubChem (CID 40774526), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).