methyl 4-[1-[2-(2,4-difluorophenyl)-2-oxoethyl]-4-methyl-2,5-dioxoimidazolidin-4-yl]benzoate

C20H16F2N2O5 — CID 155554730

IUPACmethyl 4-[1-[2-(2,4-difluorophenyl)-2-oxoethyl]-4-methyl-2,5-dioxoimidazolidin-4-yl]benzoate
SMILESCOC(=O)c1ccc(C2(C)NC(=O)N(CC(=O)c3ccc(F)cc3F)C2=O)cc1
InChIInChI=1S/C20H16F2N2O5/c1-20(12-5-3-11(4-6-12)17(26)29-2)18(27)24(19(28)23-20)10-16(25)14-8-7-13(21)9-15(14)22/h3-9H,10H2,1-2H3,(H,23,28)
InChIKeyJELWSTFXZUAMKI-UHFFFAOYSA-N
MW402.35 g/mol
LogP2.40
Rot. Bonds5

About methyl 4-[1-[2-(2,4-difluorophenyl)-2-oxoethyl]-4-methyl-2,5-dioxoimidazolidin-4-yl]benzoate

methyl 4-[1-[2-(2,4-difluorophenyl)-2-oxoethyl]-4-methyl-2,5-dioxoimidazolidin-4-yl]benzoate (PubChem CID 155554730) has the molecular formula C20H16F2N2O5 and a molecular weight of 402.35 g/mol. Its IUPAC name is methyl 4-[1-[2-(2,4-difluorophenyl)-2-oxoethyl]-4-methyl-2,5-dioxoimidazolidin-4-yl]benzoate.

Molecular Properties

Compound Namemethyl 4-[1-[2-(2,4-difluorophenyl)-2-oxoethyl]-4-methyl-2,5-dioxoimidazolidin-4-yl]benzoate
PubChem CID155554730
Molecular FormulaC20H16F2N2O5
Molecular Weight402.35 g/mol
Exact Mass402.10
IUPAC Namemethyl 4-[1-[2-(2,4-difluorophenyl)-2-oxoethyl]-4-methyl-2,5-dioxoimidazolidin-4-yl]benzoate
SMILESCOC(=O)c1ccc(C2(C)NC(=O)N(CC(=O)c3ccc(F)cc3F)C2=O)cc1
InChIInChI=1S/C20H16F2N2O5/c1-20(12-5-3-11(4-6-12)17(26)29-2)18(27)24(19(28)23-20)10-16(25)14-8-7-13(21)9-15(14)22/h3-9H,10H2,1-2H3,(H,23,28)
InChIKeyJELWSTFXZUAMKI-UHFFFAOYSA-N
XLogP2.40
TPSA92.78 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500402.35
LogP ≤ 52.40
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of methyl 4-[1-[2-(2,4-difluorophenyl)-2-oxoethyl]-4-methyl-2,5-dioxoimidazolidin-4-yl]benzoate?
The IUPAC name of methyl 4-[1-[2-(2,4-difluorophenyl)-2-oxoethyl]-4-methyl-2,5-dioxoimidazolidin-4-yl]benzoate (CID 155554730) is methyl 4-[1-[2-(2,4-difluorophenyl)-2-oxoethyl]-4-methyl-2,5-dioxoimidazolidin-4-yl]benzoate.
What is the SMILES notation for methyl 4-[1-[2-(2,4-difluorophenyl)-2-oxoethyl]-4-methyl-2,5-dioxoimidazolidin-4-yl]benzoate?
The canonical SMILES for methyl 4-[1-[2-(2,4-difluorophenyl)-2-oxoethyl]-4-methyl-2,5-dioxoimidazolidin-4-yl]benzoate is COC(=O)c1ccc(C2(C)NC(=O)N(CC(=O)c3ccc(F)cc3F)C2=O)cc1.
What is the InChIKey of methyl 4-[1-[2-(2,4-difluorophenyl)-2-oxoethyl]-4-methyl-2,5-dioxoimidazolidin-4-yl]benzoate?
The InChIKey is JELWSTFXZUAMKI-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H16F2N2O5/c1-20(12-5-3-11(4-6-12)17(26)29-2)18(27)24(19(28)23-20)10-16(25)14-8-7-13(21)9-15(14)22/h3-9H,10H2,1-2H3,(H,23,28).
What are the key properties of methyl 4-[1-[2-(2,4-difluorophenyl)-2-oxoethyl]-4-methyl-2,5-dioxoimidazolidin-4-yl]benzoate?
methyl 4-[1-[2-(2,4-difluorophenyl)-2-oxoethyl]-4-methyl-2,5-dioxoimidazolidin-4-yl]benzoate has a molecular weight of 402.35 g/mol, XLogP of 2.40, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-[1-[2-(2,4-difluorophenyl)-2-oxoethyl]-4-methyl-2,5-dioxoimidazolidin-4-yl]benzoate is sourced from PubChem (CID 155554730), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).