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

C22H17ClN2O3 — CID 4175696

IUPAC[3-[[(3-methylbenzoyl)hydrazinylidene]methyl]phenyl] 4-chlorobenzoate
SMILESCc1cccc(C(=O)NN=Cc2cccc(OC(=O)c3ccc(Cl)cc3)c2)c1
InChIInChI=1S/C22H17ClN2O3/c1-15-4-2-6-18(12-15)21(26)25-24-14-16-5-3-7-20(13-16)28-22(27)17-8-10-19(23)11-9-17/h2-14H,1H3,(H,25,26)
InChIKeyJMOBHIZDALCGQZ-UHFFFAOYSA-N
MW392.84 g/mol
LogP4.63
Rot. Bonds5

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

[3-[[(3-methylbenzoyl)hydrazinylidene]methyl]phenyl] 4-chlorobenzoate (PubChem CID 4175696) has the molecular formula C22H17ClN2O3 and a molecular weight of 392.84 g/mol. Its IUPAC name is [3-[[(3-methylbenzoyl)hydrazinylidene]methyl]phenyl] 4-chlorobenzoate.

Molecular Properties

Compound Name[3-[[(3-methylbenzoyl)hydrazinylidene]methyl]phenyl] 4-chlorobenzoate
PubChem CID4175696
Molecular FormulaC22H17ClN2O3
Molecular Weight392.84 g/mol
Exact Mass392.09
IUPAC Name[3-[[(3-methylbenzoyl)hydrazinylidene]methyl]phenyl] 4-chlorobenzoate
SMILESCc1cccc(C(=O)NN=Cc2cccc(OC(=O)c3ccc(Cl)cc3)c2)c1
InChIInChI=1S/C22H17ClN2O3/c1-15-4-2-6-18(12-15)21(26)25-24-14-16-5-3-7-20(13-16)28-22(27)17-8-10-19(23)11-9-17/h2-14H,1H3,(H,25,26)
InChIKeyJMOBHIZDALCGQZ-UHFFFAOYSA-N
XLogP4.63
TPSA67.76 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500392.84
LogP ≤ 54.63
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

[3-[(Z)-(benzoylhydrazinylidene)methyl]phenyl] 4-chlorobenzoate
CID 6104777
[3-[[(4-methoxybenzoyl)hydrazinylidene]methyl]phenyl] 4-methylbenzoate
CID 1001770
3-methyl-N-[(Z)-(3-methylphenyl)methylideneamino]benzamide
CID 5394581
[4-[[(3-methylbenzoyl)hydrazinylidene]methyl]phenyl] 4-bromobenzoate
CID 4071128
[3-[(Z)-[(4-phenylmethoxybenzoyl)hydrazinylidene]methyl]phenyl] 4-chlorobenzoate
CID 6260250
[3-[[(3-chlorobenzoyl)hydrazinylidene]methyl]phenyl] 2,4-dichlorobenzoate
CID 4101805
[3-[(Z)-[(2-phenylacetyl)hydrazinylidene]methyl]phenyl] 4-chlorobenzoate
CID 6261655
[4-[(benzoylhydrazinylidene)methyl]phenyl] 3-methylbenzoate
CID 4244003
[3-[[(4-hydroxybenzoyl)hydrazinylidene]methyl]phenyl] 4-methoxybenzoate
CID 3728498
[3-[[(3-chlorobenzoyl)hydrazinylidene]methyl]phenyl] 1,3-benzodioxole-5-carboxylate
CID 1087241
N-[[3-[(4-chlorophenyl)methoxy]phenyl]methylideneamino]-4-methylbenzamide
CID 4081735
[3-[(Z)-(carbamothioylhydrazinylidene)methyl]phenyl] 4-methylbenzoate
CID 5426343

Frequently Asked Questions

What is the IUPAC name of [3-[[(3-methylbenzoyl)hydrazinylidene]methyl]phenyl] 4-chlorobenzoate?
The IUPAC name of [3-[[(3-methylbenzoyl)hydrazinylidene]methyl]phenyl] 4-chlorobenzoate (CID 4175696) is [3-[[(3-methylbenzoyl)hydrazinylidene]methyl]phenyl] 4-chlorobenzoate.
What is the SMILES notation for [3-[[(3-methylbenzoyl)hydrazinylidene]methyl]phenyl] 4-chlorobenzoate?
The canonical SMILES for [3-[[(3-methylbenzoyl)hydrazinylidene]methyl]phenyl] 4-chlorobenzoate is Cc1cccc(C(=O)NN=Cc2cccc(OC(=O)c3ccc(Cl)cc3)c2)c1.
What is the InChIKey of [3-[[(3-methylbenzoyl)hydrazinylidene]methyl]phenyl] 4-chlorobenzoate?
The InChIKey is JMOBHIZDALCGQZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H17ClN2O3/c1-15-4-2-6-18(12-15)21(26)25-24-14-16-5-3-7-20(13-16)28-22(27)17-8-10-19(23)11-9-17/h2-14H,1H3,(H,25,26).
What are the key properties of [3-[[(3-methylbenzoyl)hydrazinylidene]methyl]phenyl] 4-chlorobenzoate?
[3-[[(3-methylbenzoyl)hydrazinylidene]methyl]phenyl] 4-chlorobenzoate has a molecular weight of 392.84 g/mol, XLogP of 4.63, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [3-[[(3-methylbenzoyl)hydrazinylidene]methyl]phenyl] 4-chlorobenzoate is sourced from PubChem (CID 4175696), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).