[4-[(E)-[(2,4-dichlorobenzoyl)hydrazinylidene]methyl]phenyl] 2-bromobenzoate

C21H13BrCl2N2O3 — CID 45054774

IUPAC[4-[(E)-[(2,4-dichlorobenzoyl)hydrazinylidene]methyl]phenyl] 2-bromobenzoate
SMILESO=C(N/N=C/c1ccc(OC(=O)c2ccccc2Br)cc1)c1ccc(Cl)cc1Cl
InChIInChI=1S/C21H13BrCl2N2O3/c22-18-4-2-1-3-16(18)21(28)29-15-8-5-13(6-9-15)12-25-26-20(27)17-10-7-14(23)11-19(17)24/h1-12H,(H,26,27)/b25-12+
InChIKeyDWKPHEAJPPOIIX-BRJLIKDPSA-N
MW492.16 g/mol
LogP5.74
Rot. Bonds5

About [4-[(E)-[(2,4-dichlorobenzoyl)hydrazinylidene]methyl]phenyl] 2-bromobenzoate

[4-[(E)-[(2,4-dichlorobenzoyl)hydrazinylidene]methyl]phenyl] 2-bromobenzoate (PubChem CID 45054774) has the molecular formula C21H13BrCl2N2O3 and a molecular weight of 492.16 g/mol. Its IUPAC name is [4-[(E)-[(2,4-dichlorobenzoyl)hydrazinylidene]methyl]phenyl] 2-bromobenzoate.

Molecular Properties

Compound Name[4-[(E)-[(2,4-dichlorobenzoyl)hydrazinylidene]methyl]phenyl] 2-bromobenzoate
PubChem CID45054774
Molecular FormulaC21H13BrCl2N2O3
Molecular Weight492.16 g/mol
Exact Mass489.95
IUPAC Name[4-[(E)-[(2,4-dichlorobenzoyl)hydrazinylidene]methyl]phenyl] 2-bromobenzoate
SMILESO=C(N/N=C/c1ccc(OC(=O)c2ccccc2Br)cc1)c1ccc(Cl)cc1Cl
InChIInChI=1S/C21H13BrCl2N2O3/c22-18-4-2-1-3-16(18)21(28)29-15-8-5-13(6-9-15)12-25-26-20(27)17-10-7-14(23)11-19(17)24/h1-12H,(H,26,27)/b25-12+
InChIKeyDWKPHEAJPPOIIX-BRJLIKDPSA-N
XLogP5.74
TPSA67.76 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500492.16
LogP ≤ 55.74
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'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-[(Z)-[(2-bromobenzoyl)hydrazinylidene]methyl]phenyl] 2,4-dichlorobenzoate
CID 6123495
[4-[(Z)-[(2-iodobenzoyl)hydrazinylidene]methyl]phenyl] 2,4-dichlorobenzoate
CID 6270486
[4-[(benzoylhydrazinylidene)methyl]phenyl] 2,4-dichlorobenzoate
CID 3422845
[4-[[(2-fluorobenzoyl)hydrazinylidene]methyl]phenyl] 2-bromobenzoate
CID 3766798
[4-[(Z)-[(2-bromobenzoyl)hydrazinylidene]methyl]-2-methoxyphenyl] 2,4-dichlorobenzoate
CID 6303373
[4-[[(2-iodobenzoyl)hydrazinylidene]methyl]phenyl] 2-bromobenzoate
CID 75087729
[4-[(benzoylhydrazinylidene)methyl]phenyl] 2-bromobenzoate
CID 4522165
[4-[[[2-[(4-chlorophenyl)methoxy]benzoyl]hydrazinylidene]methyl]phenyl] 2-bromobenzoate
CID 5165137
[4-[(Z)-[(2,4-dichlorobenzoyl)hydrazinylidene]methyl]phenyl] thiophene-2-carboxylate
CID 6083944
[4-[[(4-methylbenzoyl)hydrazinylidene]methyl]phenyl] 2,4-dichlorobenzoate
CID 5185562
[4-[[[2-(3,4-dichloroanilino)-2-oxoacetyl]hydrazinylidene]methyl]phenyl] 2-bromobenzoate
CID 3480577
[4-[(Z)-[(2-hydroxy-2,2-diphenylacetyl)hydrazinylidene]methyl]phenyl] 2,4-dichlorobenzoate
CID 41271342

Frequently Asked Questions

What is the IUPAC name of [4-[(E)-[(2,4-dichlorobenzoyl)hydrazinylidene]methyl]phenyl] 2-bromobenzoate?
The IUPAC name of [4-[(E)-[(2,4-dichlorobenzoyl)hydrazinylidene]methyl]phenyl] 2-bromobenzoate (CID 45054774) is [4-[(E)-[(2,4-dichlorobenzoyl)hydrazinylidene]methyl]phenyl] 2-bromobenzoate.
What is the SMILES notation for [4-[(E)-[(2,4-dichlorobenzoyl)hydrazinylidene]methyl]phenyl] 2-bromobenzoate?
The canonical SMILES for [4-[(E)-[(2,4-dichlorobenzoyl)hydrazinylidene]methyl]phenyl] 2-bromobenzoate is O=C(N/N=C/c1ccc(OC(=O)c2ccccc2Br)cc1)c1ccc(Cl)cc1Cl.
What is the InChIKey of [4-[(E)-[(2,4-dichlorobenzoyl)hydrazinylidene]methyl]phenyl] 2-bromobenzoate?
The InChIKey is DWKPHEAJPPOIIX-BRJLIKDPSA-N. The full InChI is InChI=1S/C21H13BrCl2N2O3/c22-18-4-2-1-3-16(18)21(28)29-15-8-5-13(6-9-15)12-25-26-20(27)17-10-7-14(23)11-19(17)24/h1-12H,(H,26,27)/b25-12+.
What are the key properties of [4-[(E)-[(2,4-dichlorobenzoyl)hydrazinylidene]methyl]phenyl] 2-bromobenzoate?
[4-[(E)-[(2,4-dichlorobenzoyl)hydrazinylidene]methyl]phenyl] 2-bromobenzoate has a molecular weight of 492.16 g/mol, XLogP of 5.74, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[(E)-[(2,4-dichlorobenzoyl)hydrazinylidene]methyl]phenyl] 2-bromobenzoate is sourced from PubChem (CID 45054774), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).