[2-[(E)-N-[[2-(2-fluoroanilino)-2-oxoacetyl]amino]-C-methylcarbonimidoyl]phenyl] 2-bromobenzoate

C23H17BrFN3O4 — CID 19658755

IUPAC[2-[(E)-N-[[2-(2-fluoroanilino)-2-oxoacetyl]amino]-C-methylcarbonimidoyl]phenyl] 2-bromobenzoate
SMILESC/C(=N\NC(=O)C(=O)Nc1ccccc1F)c1ccccc1OC(=O)c1ccccc1Br
InChIInChI=1S/C23H17BrFN3O4/c1-14(27-28-22(30)21(29)26-19-12-6-5-11-18(19)25)15-8-3-7-13-20(15)32-23(31)16-9-2-4-10-17(16)24/h2-13H,1H3,(H,26,29)(H,28,30)/b27-14+
InChIKeyXVOPKIJTENKCDH-MZJWZYIUSA-N
MW498.31 g/mol
LogP4.29
Rot. Bonds5

About [2-[(E)-N-[[2-(2-fluoroanilino)-2-oxoacetyl]amino]-C-methylcarbonimidoyl]phenyl] 2-bromobenzoate

[2-[(E)-N-[[2-(2-fluoroanilino)-2-oxoacetyl]amino]-C-methylcarbonimidoyl]phenyl] 2-bromobenzoate (PubChem CID 19658755) has the molecular formula C23H17BrFN3O4 and a molecular weight of 498.31 g/mol. Its IUPAC name is [2-[(E)-N-[[2-(2-fluoroanilino)-2-oxoacetyl]amino]-C-methylcarbonimidoyl]phenyl] 2-bromobenzoate.

Molecular Properties

Compound Name[2-[(E)-N-[[2-(2-fluoroanilino)-2-oxoacetyl]amino]-C-methylcarbonimidoyl]phenyl] 2-bromobenzoate
PubChem CID19658755
Molecular FormulaC23H17BrFN3O4
Molecular Weight498.31 g/mol
Exact Mass497.04
IUPAC Name[2-[(E)-N-[[2-(2-fluoroanilino)-2-oxoacetyl]amino]-C-methylcarbonimidoyl]phenyl] 2-bromobenzoate
SMILESC/C(=N\NC(=O)C(=O)Nc1ccccc1F)c1ccccc1OC(=O)c1ccccc1Br
InChIInChI=1S/C23H17BrFN3O4/c1-14(27-28-22(30)21(29)26-19-12-6-5-11-18(19)25)15-8-3-7-13-20(15)32-23(31)16-9-2-4-10-17(16)24/h2-13H,1H3,(H,26,29)(H,28,30)/b27-14+
InChIKeyXVOPKIJTENKCDH-MZJWZYIUSA-N
XLogP4.29
TPSA96.86 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500498.31
LogP ≤ 54.29
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'diketo_group', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'phenol_ester', 'substructure': 'N/A'}

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Related Compounds

[2-[(E)-N-[[2-(3-chloro-2-methylanilino)-2-oxoacetyl]amino]-C-methylcarbonimidoyl]phenyl] 2-chlorobenzoate
CID 19660263
[2-[N-[[2-(2-methoxyanilino)-2-oxoacetyl]amino]-C-methylcarbonimidoyl]phenyl] benzoate
CID 4085294
[2-[N-[[2-(2,5-dichloroanilino)-2-oxoacetyl]amino]-C-methylcarbonimidoyl]phenyl] 2-methylbenzoate
CID 4638666
[2-[N-[[2-(2,4-dimethylanilino)-2-oxoacetyl]amino]-C-methylcarbonimidoyl]phenyl] 2-methoxybenzoate
CID 4536105
[2-[N-[[2-(3,5-dimethylanilino)-2-oxoacetyl]amino]-C-methylcarbonimidoyl]phenyl] 2-methoxybenzoate
CID 4111127
[2-[N-[[2-(2-ethylanilino)-2-oxoacetyl]amino]-C-methylcarbonimidoyl]phenyl] 2-nitrobenzoate
CID 5085160
N-(2-ethoxyphenyl)-N'-[(E)-1-(2-hydroxyphenyl)ethylideneamino]oxamide
CID 135615618
[2-[(E)-N-[[2-(4-carbamoylanilino)-2-oxoacetyl]amino]-C-methylcarbonimidoyl]phenyl] 2-methoxybenzoate
CID 19661490
N'-[(Z)-1-(2-bromophenyl)ethylideneamino]-N-(4-methylphenyl)oxamide
CID 9155868
[4-[(E)-N-[[2-[2-chloro-5-(trifluoromethyl)anilino]-2-oxoacetyl]amino]-C-methylcarbonimidoyl]phenyl] 2-bromobenzoate
CID 19659106
[2-[N-[[2-(4-fluoroanilino)-2-oxoacetyl]amino]-C-methylcarbonimidoyl]phenyl] 3-methoxybenzoate
CID 4547171
[2-[N-[[2-(4-chloroanilino)-2-oxoacetyl]amino]-C-methylcarbonimidoyl]phenyl] furan-2-carboxylate
CID 3407616

Frequently Asked Questions

What is the IUPAC name of [2-[(E)-N-[[2-(2-fluoroanilino)-2-oxoacetyl]amino]-C-methylcarbonimidoyl]phenyl] 2-bromobenzoate?
The IUPAC name of [2-[(E)-N-[[2-(2-fluoroanilino)-2-oxoacetyl]amino]-C-methylcarbonimidoyl]phenyl] 2-bromobenzoate (CID 19658755) is [2-[(E)-N-[[2-(2-fluoroanilino)-2-oxoacetyl]amino]-C-methylcarbonimidoyl]phenyl] 2-bromobenzoate.
What is the SMILES notation for [2-[(E)-N-[[2-(2-fluoroanilino)-2-oxoacetyl]amino]-C-methylcarbonimidoyl]phenyl] 2-bromobenzoate?
The canonical SMILES for [2-[(E)-N-[[2-(2-fluoroanilino)-2-oxoacetyl]amino]-C-methylcarbonimidoyl]phenyl] 2-bromobenzoate is C/C(=N\NC(=O)C(=O)Nc1ccccc1F)c1ccccc1OC(=O)c1ccccc1Br.
What is the InChIKey of [2-[(E)-N-[[2-(2-fluoroanilino)-2-oxoacetyl]amino]-C-methylcarbonimidoyl]phenyl] 2-bromobenzoate?
The InChIKey is XVOPKIJTENKCDH-MZJWZYIUSA-N. The full InChI is InChI=1S/C23H17BrFN3O4/c1-14(27-28-22(30)21(29)26-19-12-6-5-11-18(19)25)15-8-3-7-13-20(15)32-23(31)16-9-2-4-10-17(16)24/h2-13H,1H3,(H,26,29)(H,28,30)/b27-14+.
What are the key properties of [2-[(E)-N-[[2-(2-fluoroanilino)-2-oxoacetyl]amino]-C-methylcarbonimidoyl]phenyl] 2-bromobenzoate?
[2-[(E)-N-[[2-(2-fluoroanilino)-2-oxoacetyl]amino]-C-methylcarbonimidoyl]phenyl] 2-bromobenzoate has a molecular weight of 498.31 g/mol, XLogP of 4.29, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [2-[(E)-N-[[2-(2-fluoroanilino)-2-oxoacetyl]amino]-C-methylcarbonimidoyl]phenyl] 2-bromobenzoate is sourced from PubChem (CID 19658755), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).