methyl 4-(difluoromethoxy)-2-[[2-[4-(4-fluorophenyl)-4-methyl-2,5-dioxoimidazolidin-1-yl]acetyl]amino]-5-methoxybenzoate

C22H20F3N3O7 — CID 55520341

About methyl 4-(difluoromethoxy)-2-[[2-[4-(4-fluorophenyl)-4-methyl-2,5-dioxoimidazolidin-1-yl]acetyl]amino]-5-methoxybenzoate

methyl 4-(difluoromethoxy)-2-[[2-[4-(4-fluorophenyl)-4-methyl-2,5-dioxoimidazolidin-1-yl]acetyl]amino]-5-methoxybenzoate (PubChem CID 55520341) has the molecular formula C22H20F3N3O7 and a molecular weight of 495.41 g/mol. Its IUPAC name is methyl 4-(difluoromethoxy)-2-[[2-[4-(4-fluorophenyl)-4-methyl-2,5-dioxoimidazolidin-1-yl]acetyl]amino]-5-methoxybenzoate.

Molecular Properties

• Compound Name: methyl 4-(difluoromethoxy)-2-[[2-[4-(4-fluorophenyl)-4-methyl-2,5-dioxoimidazolidin-1-yl]acetyl]amino]-5-methoxybenzoate
• PubChem CID: 55520341
• Molecular Formula: C22H20F3N3O7
• Molecular Weight: 495.41 g/mol
• Exact Mass: 495.13
• IUPAC Name: methyl 4-(difluoromethoxy)-2-[[2-[4-(4-fluorophenyl)-4-methyl-2,5-dioxoimidazolidin-1-yl]acetyl]amino]-5-methoxybenzoate
• SMILES: COC(=O)c1cc(OC)c(OC(F)F)cc1NC(=O)CN1C(=O)NC(C)(c2ccc(F)cc2)C1=O
• InChI: InChI=1S/C22H20F3N3O7/c1-22(11-4-6-12(23)7-5-11)19(31)28(21(32)27-22)10-17(29)26-14-9-16(35-20(24)25)15(33-2)8-13(14)18(30)34-3/h4-9,20H,10H2,1-3H3,(H,26,29)(H,27,32)
• InChIKey: FKEFTHOMXREJRH-UHFFFAOYSA-N
• XLogP: 2.63
• TPSA: 123.27 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 8
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	495.41
LogP ≤ 5	2.63
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of methyl 4-(difluoromethoxy)-2-[[2-[4-(4-fluorophenyl)-4-methyl-2,5-dioxoimidazolidin-1-yl]acetyl]amino]-5-methoxybenzoate?

The IUPAC name of methyl 4-(difluoromethoxy)-2-[[2-[4-(4-fluorophenyl)-4-methyl-2,5-dioxoimidazolidin-1-yl]acetyl]amino]-5-methoxybenzoate (CID 55520341) is methyl 4-(difluoromethoxy)-2-[[2-[4-(4-fluorophenyl)-4-methyl-2,5-dioxoimidazolidin-1-yl]acetyl]amino]-5-methoxybenzoate.

What is the SMILES notation for methyl 4-(difluoromethoxy)-2-[[2-[4-(4-fluorophenyl)-4-methyl-2,5-dioxoimidazolidin-1-yl]acetyl]amino]-5-methoxybenzoate?

The canonical SMILES for methyl 4-(difluoromethoxy)-2-[[2-[4-(4-fluorophenyl)-4-methyl-2,5-dioxoimidazolidin-1-yl]acetyl]amino]-5-methoxybenzoate is COC(=O)c1cc(OC)c(OC(F)F)cc1NC(=O)CN1C(=O)NC(C)(c2ccc(F)cc2)C1=O.

What is the InChIKey of methyl 4-(difluoromethoxy)-2-[[2-[4-(4-fluorophenyl)-4-methyl-2,5-dioxoimidazolidin-1-yl]acetyl]amino]-5-methoxybenzoate?

The InChIKey is FKEFTHOMXREJRH-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H20F3N3O7/c1-22(11-4-6-12(23)7-5-11)19(31)28(21(32)27-22)10-17(29)26-14-9-16(35-20(24)25)15(33-2)8-13(14)18(30)34-3/h4-9,20H,10H2,1-3H3,(H,26,29)(H,27,32).

What are the key properties of methyl 4-(difluoromethoxy)-2-[[2-[4-(4-fluorophenyl)-4-methyl-2,5-dioxoimidazolidin-1-yl]acetyl]amino]-5-methoxybenzoate?

methyl 4-(difluoromethoxy)-2-[[2-[4-(4-fluorophenyl)-4-methyl-2,5-dioxoimidazolidin-1-yl]acetyl]amino]-5-methoxybenzoate has a molecular weight of 495.41 g/mol, XLogP of 2.63, 8 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for methyl 4-(difluoromethoxy)-2-[[2-[4-(4-fluorophenyl)-4-methyl-2,5-dioxoimidazolidin-1-yl]acetyl]amino]-5-methoxybenzoate is sourced from PubChem (CID 55520341), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).