[4-bromo-2-[[[2-(2-chloroanilino)-2-oxoacetyl]hydrazinylidene]methyl]phenyl] benzoate

C22H15BrClN3O4 — CID 4638286

IUPAC[4-bromo-2-[[[2-(2-chloroanilino)-2-oxoacetyl]hydrazinylidene]methyl]phenyl] benzoate
SMILESO=C(NN=Cc1cc(Br)ccc1OC(=O)c1ccccc1)C(=O)Nc1ccccc1Cl
InChIInChI=1S/C22H15BrClN3O4/c23-16-10-11-19(31-22(30)14-6-2-1-3-7-14)15(12-16)13-25-27-21(29)20(28)26-18-9-5-4-8-17(18)24/h1-13H,(H,26,28)(H,27,29)
InChIKeyIHIIQIWNIROVKY-UHFFFAOYSA-N
MW500.74 g/mol
LogP4.41
Rot. Bonds5

About [4-bromo-2-[[[2-(2-chloroanilino)-2-oxoacetyl]hydrazinylidene]methyl]phenyl] benzoate

[4-bromo-2-[[[2-(2-chloroanilino)-2-oxoacetyl]hydrazinylidene]methyl]phenyl] benzoate (PubChem CID 4638286) has the molecular formula C22H15BrClN3O4 and a molecular weight of 500.74 g/mol. Its IUPAC name is [4-bromo-2-[[[2-(2-chloroanilino)-2-oxoacetyl]hydrazinylidene]methyl]phenyl] benzoate.

Molecular Properties

Compound Name[4-bromo-2-[[[2-(2-chloroanilino)-2-oxoacetyl]hydrazinylidene]methyl]phenyl] benzoate
PubChem CID4638286
Molecular FormulaC22H15BrClN3O4
Molecular Weight500.74 g/mol
Exact Mass498.99
IUPAC Name[4-bromo-2-[[[2-(2-chloroanilino)-2-oxoacetyl]hydrazinylidene]methyl]phenyl] benzoate
SMILESO=C(NN=Cc1cc(Br)ccc1OC(=O)c1ccccc1)C(=O)Nc1ccccc1Cl
InChIInChI=1S/C22H15BrClN3O4/c23-16-10-11-19(31-22(30)14-6-2-1-3-7-14)15(12-16)13-25-27-21(29)20(28)26-18-9-5-4-8-17(18)24/h1-13H,(H,26,28)(H,27,29)
InChIKeyIHIIQIWNIROVKY-UHFFFAOYSA-N
XLogP4.41
TPSA96.86 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500500.74
LogP ≤ 54.41
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

[4-bromo-2-[[[2-(2-chloroanilino)-2-oxoacetyl]hydrazinylidene]methyl]phenyl] 4-methoxybenzoate
CID 4550822
[4-bromo-2-[[[2-(2-chloroanilino)-2-oxoacetyl]hydrazinylidene]methyl]phenyl] 3,4-dimethoxybenzoate
CID 3563425
[4-bromo-2-[(E)-[[2-(3-chloro-2-methylanilino)-2-oxoacetyl]hydrazinylidene]methyl]phenyl] 4-chlorobenzoate
CID 45055255
[4-bromo-2-[[[2-(4-chloroanilino)-2-oxoacetyl]hydrazinylidene]methyl]phenyl] 4-chlorobenzoate
CID 3693192
[4-bromo-2-[(Z)-[[2-(3-chloro-2-methylanilino)-2-oxoacetyl]hydrazinylidene]methyl]phenyl] 3,4-dimethoxybenzoate
CID 6271852
[2-[(Z)-(benzoylhydrazinylidene)methyl]-4-bromophenyl] benzoate
CID 6146613
[4-bromo-2-[[[2-(4-fluoroanilino)-2-oxoacetyl]hydrazinylidene]methyl]phenyl] 2-chlorobenzoate
CID 5011844
[2-[[(2-anilino-2-oxoacetyl)hydrazinylidene]methyl]-4-bromophenyl] 4-methoxybenzoate
CID 3265252
[1-[[[2-(2-chloroanilino)-2-oxoacetyl]hydrazinylidene]methyl]naphthalen-2-yl] benzoate
CID 4988775
[4-bromo-2-[(Z)-[[2-[2-[(4-bromophenyl)carbamoyl]anilino]-2-oxoacetyl]hydrazinylidene]methyl]phenyl] 4-methylbenzoate
CID 6042527
[4-bromo-2-[[[2-(2-methylanilino)-2-oxoacetyl]hydrazinylidene]methyl]phenyl] 4-ethoxybenzoate
CID 3813427
[4-bromo-2-[[[2-(naphthalen-1-ylamino)-2-oxoacetyl]hydrazinylidene]methyl]phenyl] 3-methylbenzoate
CID 4585412

Frequently Asked Questions

What is the IUPAC name of [4-bromo-2-[[[2-(2-chloroanilino)-2-oxoacetyl]hydrazinylidene]methyl]phenyl] benzoate?
The IUPAC name of [4-bromo-2-[[[2-(2-chloroanilino)-2-oxoacetyl]hydrazinylidene]methyl]phenyl] benzoate (CID 4638286) is [4-bromo-2-[[[2-(2-chloroanilino)-2-oxoacetyl]hydrazinylidene]methyl]phenyl] benzoate.
What is the SMILES notation for [4-bromo-2-[[[2-(2-chloroanilino)-2-oxoacetyl]hydrazinylidene]methyl]phenyl] benzoate?
The canonical SMILES for [4-bromo-2-[[[2-(2-chloroanilino)-2-oxoacetyl]hydrazinylidene]methyl]phenyl] benzoate is O=C(NN=Cc1cc(Br)ccc1OC(=O)c1ccccc1)C(=O)Nc1ccccc1Cl.
What is the InChIKey of [4-bromo-2-[[[2-(2-chloroanilino)-2-oxoacetyl]hydrazinylidene]methyl]phenyl] benzoate?
The InChIKey is IHIIQIWNIROVKY-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H15BrClN3O4/c23-16-10-11-19(31-22(30)14-6-2-1-3-7-14)15(12-16)13-25-27-21(29)20(28)26-18-9-5-4-8-17(18)24/h1-13H,(H,26,28)(H,27,29).
What are the key properties of [4-bromo-2-[[[2-(2-chloroanilino)-2-oxoacetyl]hydrazinylidene]methyl]phenyl] benzoate?
[4-bromo-2-[[[2-(2-chloroanilino)-2-oxoacetyl]hydrazinylidene]methyl]phenyl] benzoate has a molecular weight of 500.74 g/mol, XLogP of 4.41, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [4-bromo-2-[[[2-(2-chloroanilino)-2-oxoacetyl]hydrazinylidene]methyl]phenyl] benzoate is sourced from PubChem (CID 4638286), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).