[2-[(E)-[[2-(4-bromo-2-fluoroanilino)-2-oxoacetyl]hydrazinylidene]methyl]phenyl] 3-methylbenzoate

C23H17BrFN3O4 — CID 19660012

IUPAC[2-[(E)-[[2-(4-bromo-2-fluoroanilino)-2-oxoacetyl]hydrazinylidene]methyl]phenyl] 3-methylbenzoate
SMILESCc1cccc(C(=O)Oc2ccccc2/C=N/NC(=O)C(=O)Nc2ccc(Br)cc2F)c1
InChIInChI=1S/C23H17BrFN3O4/c1-14-5-4-7-15(11-14)23(31)32-20-8-3-2-6-16(20)13-26-28-22(30)21(29)27-19-10-9-17(24)12-18(19)25/h2-13H,1H3,(H,27,29)(H,28,30)/b26-13+
InChIKeyQLVUJTAAAVWGEA-LGJNPRDNSA-N
MW498.31 g/mol
LogP4.20
Rot. Bonds5

About [2-[(E)-[[2-(4-bromo-2-fluoroanilino)-2-oxoacetyl]hydrazinylidene]methyl]phenyl] 3-methylbenzoate

[2-[(E)-[[2-(4-bromo-2-fluoroanilino)-2-oxoacetyl]hydrazinylidene]methyl]phenyl] 3-methylbenzoate (PubChem CID 19660012) has the molecular formula C23H17BrFN3O4 and a molecular weight of 498.31 g/mol. Its IUPAC name is [2-[(E)-[[2-(4-bromo-2-fluoroanilino)-2-oxoacetyl]hydrazinylidene]methyl]phenyl] 3-methylbenzoate.

Molecular Properties

Compound Name[2-[(E)-[[2-(4-bromo-2-fluoroanilino)-2-oxoacetyl]hydrazinylidene]methyl]phenyl] 3-methylbenzoate
PubChem CID19660012
Molecular FormulaC23H17BrFN3O4
Molecular Weight498.31 g/mol
Exact Mass497.04
IUPAC Name[2-[(E)-[[2-(4-bromo-2-fluoroanilino)-2-oxoacetyl]hydrazinylidene]methyl]phenyl] 3-methylbenzoate
SMILESCc1cccc(C(=O)Oc2ccccc2/C=N/NC(=O)C(=O)Nc2ccc(Br)cc2F)c1
InChIInChI=1S/C23H17BrFN3O4/c1-14-5-4-7-15(11-14)23(31)32-20-8-3-2-6-16(20)13-26-28-22(30)21(29)27-19-10-9-17(24)12-18(19)25/h2-13H,1H3,(H,27,29)(H,28,30)/b26-13+
InChIKeyQLVUJTAAAVWGEA-LGJNPRDNSA-N
XLogP4.20
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 ≤ 54.20
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)-[[2-(4-bromo-2-fluoroanilino)-2-oxoacetyl]hydrazinylidene]methyl]phenyl] 2-methoxybenzoate
CID 19658888
[4-bromo-2-[[[2-(4-fluoroanilino)-2-oxoacetyl]hydrazinylidene]methyl]phenyl] 3-methylbenzoate
CID 3856790
[4-bromo-2-[[[2-(naphthalen-1-ylamino)-2-oxoacetyl]hydrazinylidene]methyl]phenyl] 3-methylbenzoate
CID 4585412
[2-[[[2-(5-chloro-2-methoxyanilino)-2-oxoacetyl]hydrazinylidene]methyl]phenyl] 3-methylbenzoate
CID 4204309
[2-[(Z)-[[2-[(3-methylbenzoyl)amino]benzoyl]hydrazinylidene]methyl]phenyl] 3-methylbenzoate
CID 126003145
[2-[[[2-(2-methoxyanilino)-2-oxoacetyl]hydrazinylidene]methyl]phenyl] 3-methoxybenzoate
CID 4586423
[4-bromo-2-[[(2-methylbenzoyl)hydrazinylidene]methyl]phenyl] 3-methylbenzoate
CID 3852868
[4-bromo-2-[(Z)-[(2-hydroxybenzoyl)hydrazinylidene]methyl]phenyl] 3-methylbenzoate
CID 6019115
[4-bromo-2-[[[3-[(3-methylbenzoyl)amino]benzoyl]hydrazinylidene]methyl]phenyl] benzoate
CID 126230573
[4-bromo-2-[(E)-[[2-(3-methylanilino)-2-oxoacetyl]hydrazinylidene]methyl]phenyl] 2-methylbenzoate
CID 45055123
[4-bromo-2-[(E)-[[2-(3-chloro-2-methylanilino)-2-oxoacetyl]hydrazinylidene]methyl]phenyl] 4-chlorobenzoate
CID 45055255
[4-bromo-2-[(Z)-[[2-(4-fluorophenoxy)acetyl]hydrazinylidene]methyl]phenyl] 3-methylbenzoate
CID 6285370

Frequently Asked Questions

What is the IUPAC name of [2-[(E)-[[2-(4-bromo-2-fluoroanilino)-2-oxoacetyl]hydrazinylidene]methyl]phenyl] 3-methylbenzoate?
The IUPAC name of [2-[(E)-[[2-(4-bromo-2-fluoroanilino)-2-oxoacetyl]hydrazinylidene]methyl]phenyl] 3-methylbenzoate (CID 19660012) is [2-[(E)-[[2-(4-bromo-2-fluoroanilino)-2-oxoacetyl]hydrazinylidene]methyl]phenyl] 3-methylbenzoate.
What is the SMILES notation for [2-[(E)-[[2-(4-bromo-2-fluoroanilino)-2-oxoacetyl]hydrazinylidene]methyl]phenyl] 3-methylbenzoate?
The canonical SMILES for [2-[(E)-[[2-(4-bromo-2-fluoroanilino)-2-oxoacetyl]hydrazinylidene]methyl]phenyl] 3-methylbenzoate is Cc1cccc(C(=O)Oc2ccccc2/C=N/NC(=O)C(=O)Nc2ccc(Br)cc2F)c1.
What is the InChIKey of [2-[(E)-[[2-(4-bromo-2-fluoroanilino)-2-oxoacetyl]hydrazinylidene]methyl]phenyl] 3-methylbenzoate?
The InChIKey is QLVUJTAAAVWGEA-LGJNPRDNSA-N. The full InChI is InChI=1S/C23H17BrFN3O4/c1-14-5-4-7-15(11-14)23(31)32-20-8-3-2-6-16(20)13-26-28-22(30)21(29)27-19-10-9-17(24)12-18(19)25/h2-13H,1H3,(H,27,29)(H,28,30)/b26-13+.
What are the key properties of [2-[(E)-[[2-(4-bromo-2-fluoroanilino)-2-oxoacetyl]hydrazinylidene]methyl]phenyl] 3-methylbenzoate?
[2-[(E)-[[2-(4-bromo-2-fluoroanilino)-2-oxoacetyl]hydrazinylidene]methyl]phenyl] 3-methylbenzoate has a molecular weight of 498.31 g/mol, XLogP of 4.20, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [2-[(E)-[[2-(4-bromo-2-fluoroanilino)-2-oxoacetyl]hydrazinylidene]methyl]phenyl] 3-methylbenzoate is sourced from PubChem (CID 19660012), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).