[4-[[(3-methylbenzoyl)hydrazinylidene]methyl]phenyl] 4-bromobenzoate

C22H17BrN2O3 — CID 4071128

IUPAC[4-[[(3-methylbenzoyl)hydrazinylidene]methyl]phenyl] 4-bromobenzoate
SMILESCc1cccc(C(=O)NN=Cc2ccc(OC(=O)c3ccc(Br)cc3)cc2)c1
InChIInChI=1S/C22H17BrN2O3/c1-15-3-2-4-18(13-15)21(26)25-24-14-16-5-11-20(12-6-16)28-22(27)17-7-9-19(23)10-8-17/h2-14H,1H3,(H,25,26)
InChIKeyTZILIIKVHIJXGG-UHFFFAOYSA-N
MW437.29 g/mol
LogP4.74
Rot. Bonds5

About [4-[[(3-methylbenzoyl)hydrazinylidene]methyl]phenyl] 4-bromobenzoate

[4-[[(3-methylbenzoyl)hydrazinylidene]methyl]phenyl] 4-bromobenzoate (PubChem CID 4071128) has the molecular formula C22H17BrN2O3 and a molecular weight of 437.29 g/mol. Its IUPAC name is [4-[[(3-methylbenzoyl)hydrazinylidene]methyl]phenyl] 4-bromobenzoate.

Molecular Properties

Compound Name[4-[[(3-methylbenzoyl)hydrazinylidene]methyl]phenyl] 4-bromobenzoate
PubChem CID4071128
Molecular FormulaC22H17BrN2O3
Molecular Weight437.29 g/mol
Exact Mass436.04
IUPAC Name[4-[[(3-methylbenzoyl)hydrazinylidene]methyl]phenyl] 4-bromobenzoate
SMILESCc1cccc(C(=O)NN=Cc2ccc(OC(=O)c3ccc(Br)cc3)cc2)c1
InChIInChI=1S/C22H17BrN2O3/c1-15-3-2-4-18(13-15)21(26)25-24-14-16-5-11-20(12-6-16)28-22(27)17-7-9-19(23)10-8-17/h2-14H,1H3,(H,25,26)
InChIKeyTZILIIKVHIJXGG-UHFFFAOYSA-N
XLogP4.74
TPSA67.76 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500437.29
LogP ≤ 54.74
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-[(benzoylhydrazinylidene)methyl]phenyl] 3-methylbenzoate
CID 4244003
[4-[(1,3-benzodioxole-5-carbonylhydrazinylidene)methyl]phenyl] 3-methylbenzoate
CID 3379561
[4-[[(4-prop-2-enoxybenzoyl)hydrazinylidene]methyl]phenyl] 3-methylbenzoate
CID 3526997
[4-[[(2-hydroxybenzoyl)hydrazinylidene]methyl]phenyl] 3-methylbenzoate
CID 3098495
[4-[(acetylhydrazinylidene)methyl]phenyl] 4-bromobenzoate
CID 4148023
[4-[(E)-[(2-chlorobenzoyl)hydrazinylidene]methyl]phenyl] 3-methylbenzoate
CID 45054745
[3-[[(3-methylbenzoyl)hydrazinylidene]methyl]phenyl] 4-chlorobenzoate
CID 4175696
[4-[[[2-[(3-methylbenzoyl)amino]acetyl]hydrazinylidene]methyl]phenyl] 3-methylbenzoate
CID 3554091
4-bromo-N-[(E)-(3-methylphenyl)methylideneamino]benzamide
CID 5332246
4-bromo-N-[(Z)-(3-methylphenyl)methylideneamino]benzamide
CID 5407444
[4-[(Z)-[[2-[(3-methylbenzoyl)amino]acetyl]hydrazinylidene]methyl]phenyl] 4-ethoxybenzoate
CID 6073993
[4-[(Z)-[(3-aminobenzoyl)hydrazinylidene]methyl]phenyl] benzoate
CID 110512271

Frequently Asked Questions

What is the IUPAC name of [4-[[(3-methylbenzoyl)hydrazinylidene]methyl]phenyl] 4-bromobenzoate?
The IUPAC name of [4-[[(3-methylbenzoyl)hydrazinylidene]methyl]phenyl] 4-bromobenzoate (CID 4071128) is [4-[[(3-methylbenzoyl)hydrazinylidene]methyl]phenyl] 4-bromobenzoate.
What is the SMILES notation for [4-[[(3-methylbenzoyl)hydrazinylidene]methyl]phenyl] 4-bromobenzoate?
The canonical SMILES for [4-[[(3-methylbenzoyl)hydrazinylidene]methyl]phenyl] 4-bromobenzoate is Cc1cccc(C(=O)NN=Cc2ccc(OC(=O)c3ccc(Br)cc3)cc2)c1.
What is the InChIKey of [4-[[(3-methylbenzoyl)hydrazinylidene]methyl]phenyl] 4-bromobenzoate?
The InChIKey is TZILIIKVHIJXGG-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H17BrN2O3/c1-15-3-2-4-18(13-15)21(26)25-24-14-16-5-11-20(12-6-16)28-22(27)17-7-9-19(23)10-8-17/h2-14H,1H3,(H,25,26).
What are the key properties of [4-[[(3-methylbenzoyl)hydrazinylidene]methyl]phenyl] 4-bromobenzoate?
[4-[[(3-methylbenzoyl)hydrazinylidene]methyl]phenyl] 4-bromobenzoate has a molecular weight of 437.29 g/mol, XLogP of 4.74, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[[(3-methylbenzoyl)hydrazinylidene]methyl]phenyl] 4-bromobenzoate is sourced from PubChem (CID 4071128), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).