[4-bromo-2-[[(2-bromobenzoyl)hydrazinylidene]methyl]phenyl] 4-methylbenzoate

C22H16Br2N2O3 — CID 3428215

IUPAC[4-bromo-2-[[(2-bromobenzoyl)hydrazinylidene]methyl]phenyl] 4-methylbenzoate
SMILESCc1ccc(C(=O)Oc2ccc(Br)cc2C=NNC(=O)c2ccccc2Br)cc1
InChIInChI=1S/C22H16Br2N2O3/c1-14-6-8-15(9-7-14)22(28)29-20-11-10-17(23)12-16(20)13-25-26-21(27)18-4-2-3-5-19(18)24/h2-13H,1H3,(H,26,27)
InChIKeyXNUNJXMJSDYTNV-UHFFFAOYSA-N
MW516.19 g/mol
LogP5.50
Rot. Bonds5

About [4-bromo-2-[[(2-bromobenzoyl)hydrazinylidene]methyl]phenyl] 4-methylbenzoate

[4-bromo-2-[[(2-bromobenzoyl)hydrazinylidene]methyl]phenyl] 4-methylbenzoate (PubChem CID 3428215) has the molecular formula C22H16Br2N2O3 and a molecular weight of 516.19 g/mol. Its IUPAC name is [4-bromo-2-[[(2-bromobenzoyl)hydrazinylidene]methyl]phenyl] 4-methylbenzoate.

Molecular Properties

Compound Name[4-bromo-2-[[(2-bromobenzoyl)hydrazinylidene]methyl]phenyl] 4-methylbenzoate
PubChem CID3428215
Molecular FormulaC22H16Br2N2O3
Molecular Weight516.19 g/mol
Exact Mass513.95
IUPAC Name[4-bromo-2-[[(2-bromobenzoyl)hydrazinylidene]methyl]phenyl] 4-methylbenzoate
SMILESCc1ccc(C(=O)Oc2ccc(Br)cc2C=NNC(=O)c2ccccc2Br)cc1
InChIInChI=1S/C22H16Br2N2O3/c1-14-6-8-15(9-7-14)22(28)29-20-11-10-17(23)12-16(20)13-25-26-21(27)18-4-2-3-5-19(18)24/h2-13H,1H3,(H,26,27)
InChIKeyXNUNJXMJSDYTNV-UHFFFAOYSA-N
XLogP5.50
TPSA67.76 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500516.19
LogP ≤ 55.50
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-bromo-2-[(Z)-[(2-hydroxybenzoyl)hydrazinylidene]methyl]phenyl] 3-methylbenzoate
CID 6019115
[4-bromo-2-[[(2-methylbenzoyl)hydrazinylidene]methyl]phenyl] 3-methylbenzoate
CID 3852868
[2-[(Z)-(benzoylhydrazinylidene)methyl]-4-bromophenyl] benzoate
CID 6146613
[4-bromo-2-[(thiophene-2-carbonylhydrazinylidene)methyl]phenyl] 4-methylbenzoate
CID 3670568
[4-bromo-2-[[[3-[(4-methylbenzoyl)amino]benzoyl]hydrazinylidene]methyl]phenyl] benzoate
CID 126232771
[4-bromo-2-[[(2-fluorobenzoyl)hydrazinylidene]methyl]phenyl] 4-chlorobenzoate
CID 4155422
[4-bromo-2-[(Z)-[[2-[2-[(4-bromophenyl)carbamoyl]anilino]-2-oxoacetyl]hydrazinylidene]methyl]phenyl] 4-methylbenzoate
CID 6042527
[4-bromo-2-[[(2-iodobenzoyl)hydrazinylidene]methyl]phenyl] 4-methoxybenzoate
CID 5007822
[4-bromo-2-[[[4-[(4-methylphenyl)sulfonylamino]benzoyl]hydrazinylidene]methyl]phenyl] benzoate
CID 4689967
[4-bromo-2-[(Z)-[(2-hydroxybenzoyl)hydrazinylidene]methyl]phenyl] 3,4-dimethoxybenzoate
CID 6018790
[4-bromo-2-[[(3-phenyl-1H-indole-2-carbonyl)hydrazinylidene]methyl]phenyl] 4-methylbenzoate
CID 126399933
[4-bromo-2-[(E)-[[2-[(4-methylbenzoyl)amino]acetyl]hydrazinylidene]methyl]phenyl] 4-methylbenzoate
CID 51060688

Frequently Asked Questions

What is the IUPAC name of [4-bromo-2-[[(2-bromobenzoyl)hydrazinylidene]methyl]phenyl] 4-methylbenzoate?
The IUPAC name of [4-bromo-2-[[(2-bromobenzoyl)hydrazinylidene]methyl]phenyl] 4-methylbenzoate (CID 3428215) is [4-bromo-2-[[(2-bromobenzoyl)hydrazinylidene]methyl]phenyl] 4-methylbenzoate.
What is the SMILES notation for [4-bromo-2-[[(2-bromobenzoyl)hydrazinylidene]methyl]phenyl] 4-methylbenzoate?
The canonical SMILES for [4-bromo-2-[[(2-bromobenzoyl)hydrazinylidene]methyl]phenyl] 4-methylbenzoate is Cc1ccc(C(=O)Oc2ccc(Br)cc2C=NNC(=O)c2ccccc2Br)cc1.
What is the InChIKey of [4-bromo-2-[[(2-bromobenzoyl)hydrazinylidene]methyl]phenyl] 4-methylbenzoate?
The InChIKey is XNUNJXMJSDYTNV-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H16Br2N2O3/c1-14-6-8-15(9-7-14)22(28)29-20-11-10-17(23)12-16(20)13-25-26-21(27)18-4-2-3-5-19(18)24/h2-13H,1H3,(H,26,27).
What are the key properties of [4-bromo-2-[[(2-bromobenzoyl)hydrazinylidene]methyl]phenyl] 4-methylbenzoate?
[4-bromo-2-[[(2-bromobenzoyl)hydrazinylidene]methyl]phenyl] 4-methylbenzoate has a molecular weight of 516.19 g/mol, XLogP of 5.50, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [4-bromo-2-[[(2-bromobenzoyl)hydrazinylidene]methyl]phenyl] 4-methylbenzoate is sourced from PubChem (CID 3428215), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).