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

C23H17BrFN3O5 — CID 19658888

IUPAC[2-[(E)-[[2-(4-bromo-2-fluoroanilino)-2-oxoacetyl]hydrazinylidene]methyl]phenyl] 2-methoxybenzoate
SMILESCOc1ccccc1C(=O)Oc1ccccc1/C=N/NC(=O)C(=O)Nc1ccc(Br)cc1F
InChIInChI=1S/C23H17BrFN3O5/c1-32-20-9-5-3-7-16(20)23(31)33-19-8-4-2-6-14(19)13-26-28-22(30)21(29)27-18-11-10-15(24)12-17(18)25/h2-13H,1H3,(H,27,29)(H,28,30)/b26-13+
InChIKeyBTMHAJGTSMNFPX-LGJNPRDNSA-N
MW514.31 g/mol
LogP3.90
Rot. Bonds6

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

[2-[(E)-[[2-(4-bromo-2-fluoroanilino)-2-oxoacetyl]hydrazinylidene]methyl]phenyl] 2-methoxybenzoate (PubChem CID 19658888) has the molecular formula C23H17BrFN3O5 and a molecular weight of 514.31 g/mol. Its IUPAC name is [2-[(E)-[[2-(4-bromo-2-fluoroanilino)-2-oxoacetyl]hydrazinylidene]methyl]phenyl] 2-methoxybenzoate.

Molecular Properties

Compound Name[2-[(E)-[[2-(4-bromo-2-fluoroanilino)-2-oxoacetyl]hydrazinylidene]methyl]phenyl] 2-methoxybenzoate
PubChem CID19658888
Molecular FormulaC23H17BrFN3O5
Molecular Weight514.31 g/mol
Exact Mass513.03
IUPAC Name[2-[(E)-[[2-(4-bromo-2-fluoroanilino)-2-oxoacetyl]hydrazinylidene]methyl]phenyl] 2-methoxybenzoate
SMILESCOc1ccccc1C(=O)Oc1ccccc1/C=N/NC(=O)C(=O)Nc1ccc(Br)cc1F
InChIInChI=1S/C23H17BrFN3O5/c1-32-20-9-5-3-7-16(20)23(31)33-19-8-4-2-6-14(19)13-26-28-22(30)21(29)27-18-11-10-15(24)12-17(18)25/h2-13H,1H3,(H,27,29)(H,28,30)/b26-13+
InChIKeyBTMHAJGTSMNFPX-LGJNPRDNSA-N
XLogP3.90
TPSA106.09 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500514.31
LogP ≤ 53.90
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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] 3-methylbenzoate
CID 19660012
[4-bromo-2-[[[2-(4-fluoroanilino)-2-oxoacetyl]hydrazinylidene]methyl]phenyl] 2-chlorobenzoate
CID 5011844
N-(4-bromo-2-methylphenyl)-N'-[(2-hydroxy-3-methoxyphenyl)methylideneamino]oxamide
CID 4068083
N-(2-methoxyphenyl)-N'-[(2-methoxyphenyl)methylideneamino]oxamide
CID 2250526
[2-[[[2-(2-methoxyanilino)-2-oxoacetyl]hydrazinylidene]methyl]phenyl] 3-methoxybenzoate
CID 4586423
[2-[[(5-bromo-2-methoxybenzoyl)hydrazinylidene]methyl]phenyl] 4-chlorobenzoate
CID 5081915
N-(2,4-dimethoxyphenyl)-N'-[(2-methoxyphenyl)methylideneamino]oxamide
CID 4133149
[4-[[[2-(2-methoxyanilino)-2-oxoacetyl]hydrazinylidene]methyl]phenyl] 2-fluorobenzoate
CID 3615817
N-(4-chloro-2-methylphenyl)-N'-[(Z)-(2-methoxyphenyl)methylideneamino]oxamide
CID 6058233
N-(4-chloro-2-methylphenyl)-N'-[(2-methoxyphenyl)methylideneamino]oxamide
CID 4284877
[2-[[[2-(4-methylanilino)-2-oxoacetyl]hydrazinylidene]methyl]phenyl] 2-methylbenzoate
CID 4061635
[3-[[[2-(2,4-dimethoxyanilino)-2-oxoacetyl]hydrazinylidene]methyl]phenyl] 2-methoxybenzoate
CID 4639823

Frequently Asked Questions

What is the IUPAC name of [2-[(E)-[[2-(4-bromo-2-fluoroanilino)-2-oxoacetyl]hydrazinylidene]methyl]phenyl] 2-methoxybenzoate?
The IUPAC name of [2-[(E)-[[2-(4-bromo-2-fluoroanilino)-2-oxoacetyl]hydrazinylidene]methyl]phenyl] 2-methoxybenzoate (CID 19658888) is [2-[(E)-[[2-(4-bromo-2-fluoroanilino)-2-oxoacetyl]hydrazinylidene]methyl]phenyl] 2-methoxybenzoate.
What is the SMILES notation for [2-[(E)-[[2-(4-bromo-2-fluoroanilino)-2-oxoacetyl]hydrazinylidene]methyl]phenyl] 2-methoxybenzoate?
The canonical SMILES for [2-[(E)-[[2-(4-bromo-2-fluoroanilino)-2-oxoacetyl]hydrazinylidene]methyl]phenyl] 2-methoxybenzoate is COc1ccccc1C(=O)Oc1ccccc1/C=N/NC(=O)C(=O)Nc1ccc(Br)cc1F.
What is the InChIKey of [2-[(E)-[[2-(4-bromo-2-fluoroanilino)-2-oxoacetyl]hydrazinylidene]methyl]phenyl] 2-methoxybenzoate?
The InChIKey is BTMHAJGTSMNFPX-LGJNPRDNSA-N. The full InChI is InChI=1S/C23H17BrFN3O5/c1-32-20-9-5-3-7-16(20)23(31)33-19-8-4-2-6-14(19)13-26-28-22(30)21(29)27-18-11-10-15(24)12-17(18)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] 2-methoxybenzoate?
[2-[(E)-[[2-(4-bromo-2-fluoroanilino)-2-oxoacetyl]hydrazinylidene]methyl]phenyl] 2-methoxybenzoate has a molecular weight of 514.31 g/mol, XLogP of 3.90, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [2-[(E)-[[2-(4-bromo-2-fluoroanilino)-2-oxoacetyl]hydrazinylidene]methyl]phenyl] 2-methoxybenzoate is sourced from PubChem (CID 19658888), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).