[3-[[(3-chlorobenzoyl)hydrazinylidene]methyl]phenyl] 2,4-dichlorobenzoate

C21H13Cl3N2O3 — CID 4101805

IUPAC[3-[[(3-chlorobenzoyl)hydrazinylidene]methyl]phenyl] 2,4-dichlorobenzoate
SMILESO=C(NN=Cc1cccc(OC(=O)c2ccc(Cl)cc2Cl)c1)c1cccc(Cl)c1
InChIInChI=1S/C21H13Cl3N2O3/c22-15-5-2-4-14(10-15)20(27)26-25-12-13-3-1-6-17(9-13)29-21(28)18-8-7-16(23)11-19(18)24/h1-12H,(H,26,27)
InChIKeyDVFXVQGAHCNWNE-UHFFFAOYSA-N
MW447.71 g/mol
LogP5.63
Rot. Bonds5

About [3-[[(3-chlorobenzoyl)hydrazinylidene]methyl]phenyl] 2,4-dichlorobenzoate

[3-[[(3-chlorobenzoyl)hydrazinylidene]methyl]phenyl] 2,4-dichlorobenzoate (PubChem CID 4101805) has the molecular formula C21H13Cl3N2O3 and a molecular weight of 447.71 g/mol. Its IUPAC name is [3-[[(3-chlorobenzoyl)hydrazinylidene]methyl]phenyl] 2,4-dichlorobenzoate.

Molecular Properties

Compound Name[3-[[(3-chlorobenzoyl)hydrazinylidene]methyl]phenyl] 2,4-dichlorobenzoate
PubChem CID4101805
Molecular FormulaC21H13Cl3N2O3
Molecular Weight447.71 g/mol
Exact Mass446.00
IUPAC Name[3-[[(3-chlorobenzoyl)hydrazinylidene]methyl]phenyl] 2,4-dichlorobenzoate
SMILESO=C(NN=Cc1cccc(OC(=O)c2ccc(Cl)cc2Cl)c1)c1cccc(Cl)c1
InChIInChI=1S/C21H13Cl3N2O3/c22-15-5-2-4-14(10-15)20(27)26-25-12-13-3-1-6-17(9-13)29-21(28)18-8-7-16(23)11-19(18)24/h1-12H,(H,26,27)
InChIKeyDVFXVQGAHCNWNE-UHFFFAOYSA-N
XLogP5.63
TPSA67.76 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500447.71
LogP ≤ 55.63
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-[[(4-ethoxybenzoyl)hydrazinylidene]methyl]phenyl] 2,4-dichlorobenzoate
CID 3785640
[3-[[(4-prop-2-enoxybenzoyl)hydrazinylidene]methyl]phenyl] 2,4-dichlorobenzoate
CID 3778082
[4-[(benzoylhydrazinylidene)methyl]phenyl] 2,4-dichlorobenzoate
CID 3422845
[2-methoxy-4-[[(3-methoxybenzoyl)hydrazinylidene]methyl]phenyl] 2,4-dichlorobenzoate
CID 3516860
[4-[(Z)-[(3-chlorobenzoyl)hydrazinylidene]methyl]-2-ethoxyphenyl] 2,4-dichlorobenzoate
CID 6109352
[3-[(E)-[[2-[(2-chlorobenzoyl)amino]acetyl]hydrazinylidene]methyl]phenyl] 2,4-dichlorobenzoate
CID 45054768
[3-[(Z)-(benzoylhydrazinylidene)methyl]phenyl] 4-chlorobenzoate
CID 6104777
3-chloro-N-[(Z)-(3-phenoxyphenyl)methylideneamino]benzamide
CID 94847748
[3-[(E)-[[2-(2,4-dichlorophenoxy)acetyl]hydrazinylidene]methyl]phenyl] 2,4-dichlorobenzoate
CID 45054818
[3-[(Z)-[[2-(4-fluorophenoxy)acetyl]hydrazinylidene]methyl]phenyl] 2,4-dichlorobenzoate
CID 6174146
[3-[[[2-(3-methoxyanilino)-2-oxoacetyl]hydrazinylidene]methyl]phenyl] 2,4-dichlorobenzoate
CID 3456548
[3-[[(3-methylbenzoyl)hydrazinylidene]methyl]phenyl] 4-chlorobenzoate
CID 4175696

Frequently Asked Questions

What is the IUPAC name of [3-[[(3-chlorobenzoyl)hydrazinylidene]methyl]phenyl] 2,4-dichlorobenzoate?
The IUPAC name of [3-[[(3-chlorobenzoyl)hydrazinylidene]methyl]phenyl] 2,4-dichlorobenzoate (CID 4101805) is [3-[[(3-chlorobenzoyl)hydrazinylidene]methyl]phenyl] 2,4-dichlorobenzoate.
What is the SMILES notation for [3-[[(3-chlorobenzoyl)hydrazinylidene]methyl]phenyl] 2,4-dichlorobenzoate?
The canonical SMILES for [3-[[(3-chlorobenzoyl)hydrazinylidene]methyl]phenyl] 2,4-dichlorobenzoate is O=C(NN=Cc1cccc(OC(=O)c2ccc(Cl)cc2Cl)c1)c1cccc(Cl)c1.
What is the InChIKey of [3-[[(3-chlorobenzoyl)hydrazinylidene]methyl]phenyl] 2,4-dichlorobenzoate?
The InChIKey is DVFXVQGAHCNWNE-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H13Cl3N2O3/c22-15-5-2-4-14(10-15)20(27)26-25-12-13-3-1-6-17(9-13)29-21(28)18-8-7-16(23)11-19(18)24/h1-12H,(H,26,27).
What are the key properties of [3-[[(3-chlorobenzoyl)hydrazinylidene]methyl]phenyl] 2,4-dichlorobenzoate?
[3-[[(3-chlorobenzoyl)hydrazinylidene]methyl]phenyl] 2,4-dichlorobenzoate has a molecular weight of 447.71 g/mol, XLogP of 5.63, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [3-[[(3-chlorobenzoyl)hydrazinylidene]methyl]phenyl] 2,4-dichlorobenzoate is sourced from PubChem (CID 4101805), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).