[4-[(Z)-[[2-(3,4-dichloroanilino)-2-oxoacetyl]hydrazinylidene]methyl]phenyl] 2-methylbenzoate

C23H17Cl2N3O4 — CID 6296161

IUPAC[4-[(Z)-[[2-(3,4-dichloroanilino)-2-oxoacetyl]hydrazinylidene]methyl]phenyl] 2-methylbenzoate
SMILESCc1ccccc1C(=O)Oc1ccc(/C=N\NC(=O)C(=O)Nc2ccc(Cl)c(Cl)c2)cc1
InChIInChI=1S/C23H17Cl2N3O4/c1-14-4-2-3-5-18(14)23(31)32-17-9-6-15(7-10-17)13-26-28-22(30)21(29)27-16-8-11-19(24)20(25)12-16/h2-13H,1H3,(H,27,29)(H,28,30)/b26-13-
InChIKeyATEIKIQUWZETOY-ZMFRSBBQSA-N
MW470.31 g/mol
LogP4.61
Rot. Bonds5

About [4-[(Z)-[[2-(3,4-dichloroanilino)-2-oxoacetyl]hydrazinylidene]methyl]phenyl] 2-methylbenzoate

[4-[(Z)-[[2-(3,4-dichloroanilino)-2-oxoacetyl]hydrazinylidene]methyl]phenyl] 2-methylbenzoate (PubChem CID 6296161) has the molecular formula C23H17Cl2N3O4 and a molecular weight of 470.31 g/mol. Its IUPAC name is [4-[(Z)-[[2-(3,4-dichloroanilino)-2-oxoacetyl]hydrazinylidene]methyl]phenyl] 2-methylbenzoate.

Molecular Properties

Compound Name[4-[(Z)-[[2-(3,4-dichloroanilino)-2-oxoacetyl]hydrazinylidene]methyl]phenyl] 2-methylbenzoate
PubChem CID6296161
Molecular FormulaC23H17Cl2N3O4
Molecular Weight470.31 g/mol
Exact Mass469.06
IUPAC Name[4-[(Z)-[[2-(3,4-dichloroanilino)-2-oxoacetyl]hydrazinylidene]methyl]phenyl] 2-methylbenzoate
SMILESCc1ccccc1C(=O)Oc1ccc(/C=N\NC(=O)C(=O)Nc2ccc(Cl)c(Cl)c2)cc1
InChIInChI=1S/C23H17Cl2N3O4/c1-14-4-2-3-5-18(14)23(31)32-17-9-6-15(7-10-17)13-26-28-22(30)21(29)27-16-8-11-19(24)20(25)12-16/h2-13H,1H3,(H,27,29)(H,28,30)/b26-13-
InChIKeyATEIKIQUWZETOY-ZMFRSBBQSA-N
XLogP4.61
TPSA96.86 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500470.31
LogP ≤ 54.61
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'diketo_group', 'substructure': 'N/A'}, {'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-[[[2-(3,4-dichloroanilino)-2-oxoacetyl]hydrazinylidene]methyl]phenyl] 2-bromobenzoate
CID 3480577
[4-[(E)-[[2-(2,6-dimethylanilino)-2-oxoacetyl]hydrazinylidene]methyl]phenyl] 2-methylbenzoate
CID 19660324
[4-[(E)-[[2-(2-methylanilino)-2-oxoacetyl]hydrazinylidene]methyl]phenyl] 2-chlorobenzoate
CID 51060942
[4-[(E)-[[2-(3,4-dichloroanilino)-2-oxoacetyl]hydrazinylidene]methyl]phenyl] 4-chlorobenzoate
CID 51060935
[4-[(Z)-[[2-(4-methoxyanilino)-2-oxoacetyl]hydrazinylidene]methyl]phenyl] 2-chlorobenzoate
CID 6000154
[4-[(E)-[[2-(3-methoxyanilino)-2-oxoacetyl]hydrazinylidene]methyl]phenyl] 2-chlorobenzoate
CID 51060665
[4-[(Z)-[[2-[2-[(3-methylphenyl)carbamoyl]anilino]-2-oxoacetyl]hydrazinylidene]methyl]phenyl] 2-methylbenzoate
CID 6141807
[4-[[[2-(4-fluoroanilino)-2-oxoacetyl]hydrazinylidene]methyl]phenyl] 2-chlorobenzoate
CID 5186669
[4-[(Z)-[(2-methylbenzoyl)hydrazinylidene]methyl]phenyl] 2-chlorobenzoate
CID 6109937
[4-[[[2-(3,4-dichloroanilino)-2-oxoacetyl]hydrazinylidene]methyl]phenyl] 3,4-dimethoxybenzoate
CID 4687974
[4-[(Z)-(carbamoylhydrazinylidene)methyl]phenyl] 2-methylbenzoate
CID 6022391
[4-[(E)-[[2-(4-methylanilino)-2-oxoacetyl]hydrazinylidene]methyl]phenyl] 2-iodobenzoate
CID 51060758

Frequently Asked Questions

What is the IUPAC name of [4-[(Z)-[[2-(3,4-dichloroanilino)-2-oxoacetyl]hydrazinylidene]methyl]phenyl] 2-methylbenzoate?
The IUPAC name of [4-[(Z)-[[2-(3,4-dichloroanilino)-2-oxoacetyl]hydrazinylidene]methyl]phenyl] 2-methylbenzoate (CID 6296161) is [4-[(Z)-[[2-(3,4-dichloroanilino)-2-oxoacetyl]hydrazinylidene]methyl]phenyl] 2-methylbenzoate.
What is the SMILES notation for [4-[(Z)-[[2-(3,4-dichloroanilino)-2-oxoacetyl]hydrazinylidene]methyl]phenyl] 2-methylbenzoate?
The canonical SMILES for [4-[(Z)-[[2-(3,4-dichloroanilino)-2-oxoacetyl]hydrazinylidene]methyl]phenyl] 2-methylbenzoate is Cc1ccccc1C(=O)Oc1ccc(/C=N\NC(=O)C(=O)Nc2ccc(Cl)c(Cl)c2)cc1.
What is the InChIKey of [4-[(Z)-[[2-(3,4-dichloroanilino)-2-oxoacetyl]hydrazinylidene]methyl]phenyl] 2-methylbenzoate?
The InChIKey is ATEIKIQUWZETOY-ZMFRSBBQSA-N. The full InChI is InChI=1S/C23H17Cl2N3O4/c1-14-4-2-3-5-18(14)23(31)32-17-9-6-15(7-10-17)13-26-28-22(30)21(29)27-16-8-11-19(24)20(25)12-16/h2-13H,1H3,(H,27,29)(H,28,30)/b26-13-.
What are the key properties of [4-[(Z)-[[2-(3,4-dichloroanilino)-2-oxoacetyl]hydrazinylidene]methyl]phenyl] 2-methylbenzoate?
[4-[(Z)-[[2-(3,4-dichloroanilino)-2-oxoacetyl]hydrazinylidene]methyl]phenyl] 2-methylbenzoate has a molecular weight of 470.31 g/mol, XLogP of 4.61, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[(Z)-[[2-(3,4-dichloroanilino)-2-oxoacetyl]hydrazinylidene]methyl]phenyl] 2-methylbenzoate is sourced from PubChem (CID 6296161), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).