methyl 4-[3-[5-fluoro-2-[[3-[4-fluoro-3-(trifluoromethyl)phenyl]-5,5-dimethyl-2,4-dioxoimidazolidin-1-yl]methyl]phenyl]-2-oxopropyl]benzoate

C30H25F5N2O5 — CID 58171773

About methyl 4-[3-[5-fluoro-2-[[3-[4-fluoro-3-(trifluoromethyl)phenyl]-5,5-dimethyl-2,4-dioxoimidazolidin-1-yl]methyl]phenyl]-2-oxopropyl]benzoate

methyl 4-[3-[5-fluoro-2-[[3-[4-fluoro-3-(trifluoromethyl)phenyl]-5,5-dimethyl-2,4-dioxoimidazolidin-1-yl]methyl]phenyl]-2-oxopropyl]benzoate (PubChem CID 58171773) has the molecular formula C30H25F5N2O5 and a molecular weight of 588.53 g/mol. Its IUPAC name is methyl 4-[3-[5-fluoro-2-[[3-[4-fluoro-3-(trifluoromethyl)phenyl]-5,5-dimethyl-2,4-dioxoimidazolidin-1-yl]methyl]phenyl]-2-oxopropyl]benzoate.

Molecular Properties

• Compound Name: methyl 4-[3-[5-fluoro-2-[[3-[4-fluoro-3-(trifluoromethyl)phenyl]-5,5-dimethyl-2,4-dioxoimidazolidin-1-yl]methyl]phenyl]-2-oxopropyl]benzoate
• PubChem CID: 58171773
• Molecular Formula: C30H25F5N2O5
• Molecular Weight: 588.53 g/mol
• Exact Mass: 588.17
• IUPAC Name: methyl 4-[3-[5-fluoro-2-[[3-[4-fluoro-3-(trifluoromethyl)phenyl]-5,5-dimethyl-2,4-dioxoimidazolidin-1-yl]methyl]phenyl]-2-oxopropyl]benzoate
• SMILES: COC(=O)c1ccc(CC(=O)Cc2cc(F)ccc2CN2C(=O)N(c3ccc(F)c(C(F)(F)F)c3)C(=O)C2(C)C)cc1
• InChI: InChI=1S/C30H25F5N2O5/c1-29(2)27(40)37(22-10-11-25(32)24(15-22)30(33,34)35)28(41)36(29)16-19-8-9-21(31)13-20(19)14-23(38)12-17-4-6-18(7-5-17)26(39)42-3/h4-11,13,15H,12,14,16H2,1-3H3
• InChIKey: NHRRGIQKHWGLKB-UHFFFAOYSA-N
• XLogP: 5.87
• TPSA: 83.99 Ų
• H-Bond Acceptors: 5
• Rotatable Bonds: 8
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	588.53
LogP ≤ 5	5.87
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of methyl 4-[3-[5-fluoro-2-[[3-[4-fluoro-3-(trifluoromethyl)phenyl]-5,5-dimethyl-2,4-dioxoimidazolidin-1-yl]methyl]phenyl]-2-oxopropyl]benzoate?

The IUPAC name of methyl 4-[3-[5-fluoro-2-[[3-[4-fluoro-3-(trifluoromethyl)phenyl]-5,5-dimethyl-2,4-dioxoimidazolidin-1-yl]methyl]phenyl]-2-oxopropyl]benzoate (CID 58171773) is methyl 4-[3-[5-fluoro-2-[[3-[4-fluoro-3-(trifluoromethyl)phenyl]-5,5-dimethyl-2,4-dioxoimidazolidin-1-yl]methyl]phenyl]-2-oxopropyl]benzoate.

What is the SMILES notation for methyl 4-[3-[5-fluoro-2-[[3-[4-fluoro-3-(trifluoromethyl)phenyl]-5,5-dimethyl-2,4-dioxoimidazolidin-1-yl]methyl]phenyl]-2-oxopropyl]benzoate?

The canonical SMILES for methyl 4-[3-[5-fluoro-2-[[3-[4-fluoro-3-(trifluoromethyl)phenyl]-5,5-dimethyl-2,4-dioxoimidazolidin-1-yl]methyl]phenyl]-2-oxopropyl]benzoate is COC(=O)c1ccc(CC(=O)Cc2cc(F)ccc2CN2C(=O)N(c3ccc(F)c(C(F)(F)F)c3)C(=O)C2(C)C)cc1.

What is the InChIKey of methyl 4-[3-[5-fluoro-2-[[3-[4-fluoro-3-(trifluoromethyl)phenyl]-5,5-dimethyl-2,4-dioxoimidazolidin-1-yl]methyl]phenyl]-2-oxopropyl]benzoate?

The InChIKey is NHRRGIQKHWGLKB-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H25F5N2O5/c1-29(2)27(40)37(22-10-11-25(32)24(15-22)30(33,34)35)28(41)36(29)16-19-8-9-21(31)13-20(19)14-23(38)12-17-4-6-18(7-5-17)26(39)42-3/h4-11,13,15H,12,14,16H2,1-3H3.

What are the key properties of methyl 4-[3-[5-fluoro-2-[[3-[4-fluoro-3-(trifluoromethyl)phenyl]-5,5-dimethyl-2,4-dioxoimidazolidin-1-yl]methyl]phenyl]-2-oxopropyl]benzoate?

methyl 4-[3-[5-fluoro-2-[[3-[4-fluoro-3-(trifluoromethyl)phenyl]-5,5-dimethyl-2,4-dioxoimidazolidin-1-yl]methyl]phenyl]-2-oxopropyl]benzoate has a molecular weight of 588.53 g/mol, XLogP of 5.87, 8 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for methyl 4-[3-[5-fluoro-2-[[3-[4-fluoro-3-(trifluoromethyl)phenyl]-5,5-dimethyl-2,4-dioxoimidazolidin-1-yl]methyl]phenyl]-2-oxopropyl]benzoate is sourced from PubChem (CID 58171773), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).