[4-[(benzoylhydrazinylidene)methyl]phenyl] 2,4-dichlorobenzoate

C21H14Cl2N2O3 — CID 3422845

IUPAC[4-[(benzoylhydrazinylidene)methyl]phenyl] 2,4-dichlorobenzoate
SMILESO=C(NN=Cc1ccc(OC(=O)c2ccc(Cl)cc2Cl)cc1)c1ccccc1
InChIInChI=1S/C21H14Cl2N2O3/c22-16-8-11-18(19(23)12-16)21(27)28-17-9-6-14(7-10-17)13-24-25-20(26)15-4-2-1-3-5-15/h1-13H,(H,25,26)
InChIKeyWLMSYAQBRYXTNX-UHFFFAOYSA-N
MW413.26 g/mol
LogP4.98
Rot. Bonds5

About [4-[(benzoylhydrazinylidene)methyl]phenyl] 2,4-dichlorobenzoate

[4-[(benzoylhydrazinylidene)methyl]phenyl] 2,4-dichlorobenzoate (PubChem CID 3422845) has the molecular formula C21H14Cl2N2O3 and a molecular weight of 413.26 g/mol. Its IUPAC name is [4-[(benzoylhydrazinylidene)methyl]phenyl] 2,4-dichlorobenzoate.

Molecular Properties

Compound Name[4-[(benzoylhydrazinylidene)methyl]phenyl] 2,4-dichlorobenzoate
PubChem CID3422845
Molecular FormulaC21H14Cl2N2O3
Molecular Weight413.26 g/mol
Exact Mass412.04
IUPAC Name[4-[(benzoylhydrazinylidene)methyl]phenyl] 2,4-dichlorobenzoate
SMILESO=C(NN=Cc1ccc(OC(=O)c2ccc(Cl)cc2Cl)cc1)c1ccccc1
InChIInChI=1S/C21H14Cl2N2O3/c22-16-8-11-18(19(23)12-16)21(27)28-17-9-6-14(7-10-17)13-24-25-20(26)15-4-2-1-3-5-15/h1-13H,(H,25,26)
InChIKeyWLMSYAQBRYXTNX-UHFFFAOYSA-N
XLogP4.98
TPSA67.76 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500413.26
LogP ≤ 54.98
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-[[(4-methylbenzoyl)hydrazinylidene]methyl]phenyl] 2,4-dichlorobenzoate
CID 5185562
[4-[(Z)-[(2-iodobenzoyl)hydrazinylidene]methyl]phenyl] 2,4-dichlorobenzoate
CID 6270486
[4-[(Z)-[(2-bromobenzoyl)hydrazinylidene]methyl]phenyl] 2,4-dichlorobenzoate
CID 6123495
[4-[(E)-[(2,4-dichlorobenzoyl)hydrazinylidene]methyl]phenyl] 2-bromobenzoate
CID 45054774
[4-[(Z)-[(2-hydroxy-2,2-diphenylacetyl)hydrazinylidene]methyl]phenyl] 2,4-dichlorobenzoate
CID 41271342
[3-[[(3-chlorobenzoyl)hydrazinylidene]methyl]phenyl] 2,4-dichlorobenzoate
CID 4101805
[4-[(Z)-[(4-fluorobenzoyl)hydrazinylidene]methyl]phenyl] 2-chlorobenzoate
CID 6031077
[4-[(benzoylhydrazinylidene)methyl]phenyl] 2-fluorobenzoate
CID 4095842
[4-[[[2,2-bis(4-chlorophenoxy)acetyl]hydrazinylidene]methyl]phenyl] 2,4-dichlorobenzoate
CID 3544117
[4-[(Z)-[[2-(2-chloroanilino)-2-oxoacetyl]hydrazinylidene]methyl]phenyl] 2,4-dichlorobenzoate
CID 6060453
[4-[(Z)-[[4-[(4-methylphenyl)sulfonylamino]benzoyl]hydrazinylidene]methyl]phenyl] 2,4-dichlorobenzoate
CID 6023250
[4-[(benzoylhydrazinylidene)methyl]phenyl] 2-bromobenzoate
CID 4522165

Frequently Asked Questions

What is the IUPAC name of [4-[(benzoylhydrazinylidene)methyl]phenyl] 2,4-dichlorobenzoate?
The IUPAC name of [4-[(benzoylhydrazinylidene)methyl]phenyl] 2,4-dichlorobenzoate (CID 3422845) is [4-[(benzoylhydrazinylidene)methyl]phenyl] 2,4-dichlorobenzoate.
What is the SMILES notation for [4-[(benzoylhydrazinylidene)methyl]phenyl] 2,4-dichlorobenzoate?
The canonical SMILES for [4-[(benzoylhydrazinylidene)methyl]phenyl] 2,4-dichlorobenzoate is O=C(NN=Cc1ccc(OC(=O)c2ccc(Cl)cc2Cl)cc1)c1ccccc1.
What is the InChIKey of [4-[(benzoylhydrazinylidene)methyl]phenyl] 2,4-dichlorobenzoate?
The InChIKey is WLMSYAQBRYXTNX-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H14Cl2N2O3/c22-16-8-11-18(19(23)12-16)21(27)28-17-9-6-14(7-10-17)13-24-25-20(26)15-4-2-1-3-5-15/h1-13H,(H,25,26).
What are the key properties of [4-[(benzoylhydrazinylidene)methyl]phenyl] 2,4-dichlorobenzoate?
[4-[(benzoylhydrazinylidene)methyl]phenyl] 2,4-dichlorobenzoate has a molecular weight of 413.26 g/mol, XLogP of 4.98, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[(benzoylhydrazinylidene)methyl]phenyl] 2,4-dichlorobenzoate is sourced from PubChem (CID 3422845), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).