ethyl 3-[[3-bromo-4-(difluorooxyphosphorylmethyl)phenyl]methyl]-4-(4-cyanophenyl)-2-oxoimidazole-1-carboxylate

C21H17BrF2N3O6P — CID 69233991

IUPACethyl 3-[[3-bromo-4-(difluorooxyphosphorylmethyl)phenyl]methyl]-4-(4-cyanophenyl)-2-oxoimidazole-1-carboxylate
SMILESCCOC(=O)n1cc(-c2ccc(C#N)cc2)n(Cc2ccc(CP(=O)(OF)OF)c(Br)c2)c1=O
InChIInChI=1S/C21H17BrF2N3O6P/c1-2-31-21(29)27-12-19(16-6-3-14(10-25)4-7-16)26(20(27)28)11-15-5-8-17(18(22)9-15)13-34(30,32-23)33-24/h3-9,12H,2,11,13H2,1H3
InChIKeyZFELXDRXQXJFFV-UHFFFAOYSA-N
MW556.26 g/mol
LogP5.50
Rot. Bonds8

About ethyl 3-[[3-bromo-4-(difluorooxyphosphorylmethyl)phenyl]methyl]-4-(4-cyanophenyl)-2-oxoimidazole-1-carboxylate

ethyl 3-[[3-bromo-4-(difluorooxyphosphorylmethyl)phenyl]methyl]-4-(4-cyanophenyl)-2-oxoimidazole-1-carboxylate (PubChem CID 69233991) has the molecular formula C21H17BrF2N3O6P and a molecular weight of 556.26 g/mol. Its IUPAC name is ethyl 3-[[3-bromo-4-(difluorooxyphosphorylmethyl)phenyl]methyl]-4-(4-cyanophenyl)-2-oxoimidazole-1-carboxylate.

Molecular Properties

Compound Nameethyl 3-[[3-bromo-4-(difluorooxyphosphorylmethyl)phenyl]methyl]-4-(4-cyanophenyl)-2-oxoimidazole-1-carboxylate
PubChem CID69233991
Molecular FormulaC21H17BrF2N3O6P
Molecular Weight556.26 g/mol
Exact Mass555.00
IUPAC Nameethyl 3-[[3-bromo-4-(difluorooxyphosphorylmethyl)phenyl]methyl]-4-(4-cyanophenyl)-2-oxoimidazole-1-carboxylate
SMILESCCOC(=O)n1cc(-c2ccc(C#N)cc2)n(Cc2ccc(CP(=O)(OF)OF)c(Br)c2)c1=O
InChIInChI=1S/C21H17BrF2N3O6P/c1-2-31-21(29)27-12-19(16-6-3-14(10-25)4-7-16)26(20(27)28)11-15-5-8-17(18(22)9-15)13-34(30,32-23)33-24/h3-9,12H,2,11,13H2,1H3
InChIKeyZFELXDRXQXJFFV-UHFFFAOYSA-N
XLogP5.50
TPSA112.55 Ų
H-Bond Donors
H-Bond Acceptors9
Rotatable Bonds8
Heavy Atoms34
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500556.26
LogP ≤ 55.50
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of ethyl 3-[[3-bromo-4-(difluorooxyphosphorylmethyl)phenyl]methyl]-4-(4-cyanophenyl)-2-oxoimidazole-1-carboxylate?
The IUPAC name of ethyl 3-[[3-bromo-4-(difluorooxyphosphorylmethyl)phenyl]methyl]-4-(4-cyanophenyl)-2-oxoimidazole-1-carboxylate (CID 69233991) is ethyl 3-[[3-bromo-4-(difluorooxyphosphorylmethyl)phenyl]methyl]-4-(4-cyanophenyl)-2-oxoimidazole-1-carboxylate.
What is the SMILES notation for ethyl 3-[[3-bromo-4-(difluorooxyphosphorylmethyl)phenyl]methyl]-4-(4-cyanophenyl)-2-oxoimidazole-1-carboxylate?
The canonical SMILES for ethyl 3-[[3-bromo-4-(difluorooxyphosphorylmethyl)phenyl]methyl]-4-(4-cyanophenyl)-2-oxoimidazole-1-carboxylate is CCOC(=O)n1cc(-c2ccc(C#N)cc2)n(Cc2ccc(CP(=O)(OF)OF)c(Br)c2)c1=O.
What is the InChIKey of ethyl 3-[[3-bromo-4-(difluorooxyphosphorylmethyl)phenyl]methyl]-4-(4-cyanophenyl)-2-oxoimidazole-1-carboxylate?
The InChIKey is ZFELXDRXQXJFFV-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H17BrF2N3O6P/c1-2-31-21(29)27-12-19(16-6-3-14(10-25)4-7-16)26(20(27)28)11-15-5-8-17(18(22)9-15)13-34(30,32-23)33-24/h3-9,12H,2,11,13H2,1H3.
What are the key properties of ethyl 3-[[3-bromo-4-(difluorooxyphosphorylmethyl)phenyl]methyl]-4-(4-cyanophenyl)-2-oxoimidazole-1-carboxylate?
ethyl 3-[[3-bromo-4-(difluorooxyphosphorylmethyl)phenyl]methyl]-4-(4-cyanophenyl)-2-oxoimidazole-1-carboxylate has a molecular weight of 556.26 g/mol, XLogP of 5.50, 8 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 3-[[3-bromo-4-(difluorooxyphosphorylmethyl)phenyl]methyl]-4-(4-cyanophenyl)-2-oxoimidazole-1-carboxylate is sourced from PubChem (CID 69233991), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).