methyl 2-[3-(4-fluorophenyl)-2,4,5-trioxoimidazolidin-1-yl]benzoate

C17H11FN2O5 — CID 11371270

IUPACmethyl 2-[3-(4-fluorophenyl)-2,4,5-trioxoimidazolidin-1-yl]benzoate
SMILESCOC(=O)c1ccccc1N1C(=O)C(=O)N(c2ccc(F)cc2)C1=O
InChIInChI=1S/C17H11FN2O5/c1-25-16(23)12-4-2-3-5-13(12)20-15(22)14(21)19(17(20)24)11-8-6-10(18)7-9-11/h2-9H,1H3
InChIKeyHTTUYVONVUIAGD-UHFFFAOYSA-N
MW342.28 g/mol
LogP2.11
Rot. Bonds3

About methyl 2-[3-(4-fluorophenyl)-2,4,5-trioxoimidazolidin-1-yl]benzoate

methyl 2-[3-(4-fluorophenyl)-2,4,5-trioxoimidazolidin-1-yl]benzoate (PubChem CID 11371270) has the molecular formula C17H11FN2O5 and a molecular weight of 342.28 g/mol. Its IUPAC name is methyl 2-[3-(4-fluorophenyl)-2,4,5-trioxoimidazolidin-1-yl]benzoate.

Molecular Properties

Compound Namemethyl 2-[3-(4-fluorophenyl)-2,4,5-trioxoimidazolidin-1-yl]benzoate
PubChem CID11371270
Molecular FormulaC17H11FN2O5
Molecular Weight342.28 g/mol
Exact Mass342.07
IUPAC Namemethyl 2-[3-(4-fluorophenyl)-2,4,5-trioxoimidazolidin-1-yl]benzoate
SMILESCOC(=O)c1ccccc1N1C(=O)C(=O)N(c2ccc(F)cc2)C1=O
InChIInChI=1S/C17H11FN2O5/c1-25-16(23)12-4-2-3-5-13(12)20-15(22)14(21)19(17(20)24)11-8-6-10(18)7-9-11/h2-9H,1H3
InChIKeyHTTUYVONVUIAGD-UHFFFAOYSA-N
XLogP2.11
TPSA83.99 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500342.28
LogP ≤ 52.11
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

methyl 2-(2,4-dioxo-3-phenyl-5-sulfanylideneimidazolidin-1-yl)benzoate
CID 11772167
methyl 2-[4-imino-3-(4-methylphenyl)-2-oxo-5-sulfanylideneimidazolidin-1-yl]benzoate
CID 11428152
methyl 2-[3-(2,6-dimethylphenyl)-2,4-dioxo-5-sulfanylideneimidazolidin-1-yl]benzoate
CID 11245585
methyl 2-(2,6-dioxo-4-phenyl-1,3-diazinan-1-yl)benzoate
CID 42868328
di(113C)methyl benzene-1,2-dicarboxylate
CID 131668060
methyl 2-(1,1,3-trioxo-1,2-benzothiazol-2-yl)benzoate
CID 12888522
methyl 2-[4-(4-fluorophenyl)piperazin-1-yl]pyridin-1-ium-3-carboxylate
CID 7037118
methyl 2-(2,5-dioxo-3-propylidenepyrrolidin-1-yl)benzoate
CID 4967746
methyl 2-[(3aR,4R,7R,7aS)-1,3-dioxo-3a,4,7,7a-tetrahydro-4,7-epoxyisoindol-2-yl]benzoate
CID 98198626
methyl 2-(2-oxo-1H-imidazol-3-yl)benzoate
CID 172992933
dimethyl benzene-1,2-dicarboxylate;methane
CID 161056666
methyl 2-(azetidin-1-yl)benzoate
CID 131095388

Frequently Asked Questions

What is the IUPAC name of methyl 2-[3-(4-fluorophenyl)-2,4,5-trioxoimidazolidin-1-yl]benzoate?
The IUPAC name of methyl 2-[3-(4-fluorophenyl)-2,4,5-trioxoimidazolidin-1-yl]benzoate (CID 11371270) is methyl 2-[3-(4-fluorophenyl)-2,4,5-trioxoimidazolidin-1-yl]benzoate.
What is the SMILES notation for methyl 2-[3-(4-fluorophenyl)-2,4,5-trioxoimidazolidin-1-yl]benzoate?
The canonical SMILES for methyl 2-[3-(4-fluorophenyl)-2,4,5-trioxoimidazolidin-1-yl]benzoate is COC(=O)c1ccccc1N1C(=O)C(=O)N(c2ccc(F)cc2)C1=O.
What is the InChIKey of methyl 2-[3-(4-fluorophenyl)-2,4,5-trioxoimidazolidin-1-yl]benzoate?
The InChIKey is HTTUYVONVUIAGD-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H11FN2O5/c1-25-16(23)12-4-2-3-5-13(12)20-15(22)14(21)19(17(20)24)11-8-6-10(18)7-9-11/h2-9H,1H3.
What are the key properties of methyl 2-[3-(4-fluorophenyl)-2,4,5-trioxoimidazolidin-1-yl]benzoate?
methyl 2-[3-(4-fluorophenyl)-2,4,5-trioxoimidazolidin-1-yl]benzoate has a molecular weight of 342.28 g/mol, XLogP of 2.11, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[3-(4-fluorophenyl)-2,4,5-trioxoimidazolidin-1-yl]benzoate is sourced from PubChem (CID 11371270), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).