[4-[(E)-[[2-(2-methylanilino)-2-oxoacetyl]hydrazinylidene]methyl]phenyl] 2-chlorobenzoate

C23H18ClN3O4 — CID 51060942

IUPAC[4-[(E)-[[2-(2-methylanilino)-2-oxoacetyl]hydrazinylidene]methyl]phenyl] 2-chlorobenzoate
SMILESCc1ccccc1NC(=O)C(=O)N/N=C/c1ccc(OC(=O)c2ccccc2Cl)cc1
InChIInChI=1S/C23H18ClN3O4/c1-15-6-2-5-9-20(15)26-21(28)22(29)27-25-14-16-10-12-17(13-11-16)31-23(30)18-7-3-4-8-19(18)24/h2-14H,1H3,(H,26,28)(H,27,29)/b25-14+
InChIKeyIYDRCCIVIURJBE-AFUMVMLFSA-N
MW435.87 g/mol
LogP3.96
Rot. Bonds5

About [4-[(E)-[[2-(2-methylanilino)-2-oxoacetyl]hydrazinylidene]methyl]phenyl] 2-chlorobenzoate

[4-[(E)-[[2-(2-methylanilino)-2-oxoacetyl]hydrazinylidene]methyl]phenyl] 2-chlorobenzoate (PubChem CID 51060942) has the molecular formula C23H18ClN3O4 and a molecular weight of 435.87 g/mol. Its IUPAC name is [4-[(E)-[[2-(2-methylanilino)-2-oxoacetyl]hydrazinylidene]methyl]phenyl] 2-chlorobenzoate.

Molecular Properties

Compound Name[4-[(E)-[[2-(2-methylanilino)-2-oxoacetyl]hydrazinylidene]methyl]phenyl] 2-chlorobenzoate
PubChem CID51060942
Molecular FormulaC23H18ClN3O4
Molecular Weight435.87 g/mol
Exact Mass435.10
IUPAC Name[4-[(E)-[[2-(2-methylanilino)-2-oxoacetyl]hydrazinylidene]methyl]phenyl] 2-chlorobenzoate
SMILESCc1ccccc1NC(=O)C(=O)N/N=C/c1ccc(OC(=O)c2ccccc2Cl)cc1
InChIInChI=1S/C23H18ClN3O4/c1-15-6-2-5-9-20(15)26-21(28)22(29)27-25-14-16-10-12-17(13-11-16)31-23(30)18-7-3-4-8-19(18)24/h2-14H,1H3,(H,26,28)(H,27,29)/b25-14+
InChIKeyIYDRCCIVIURJBE-AFUMVMLFSA-N
XLogP3.96
TPSA96.86 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500435.87
LogP ≤ 53.96
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-chloro-2-methylanilino)-2-oxoacetyl]hydrazinylidene]methyl]phenyl] 2-bromobenzoate
CID 4988124
[4-[(Z)-[[2-(4-methoxyanilino)-2-oxoacetyl]hydrazinylidene]methyl]phenyl] 2-chlorobenzoate
CID 6000154
[4-[(Z)-[[2-(2-methylanilino)-2-oxoacetyl]hydrazinylidene]methyl]phenyl] 3-chlorobenzoate
CID 6074338
[4-[(Z)-[[2-(2-chloroanilino)-2-oxoacetyl]hydrazinylidene]methyl]phenyl] 2,4-dichlorobenzoate
CID 6060453
[4-[(Z)-[(2-methylbenzoyl)hydrazinylidene]methyl]phenyl] 2-chlorobenzoate
CID 6109937
[4-[(Z)-[[2-(3,4-dichloroanilino)-2-oxoacetyl]hydrazinylidene]methyl]phenyl] 2-methylbenzoate
CID 6296161
[4-[(Z)-[[2-(3-chloro-2-methylanilino)-2-oxoacetyl]hydrazinylidene]methyl]phenyl] 2,4-dichlorobenzoate
CID 6164888
[4-[[[2-(4-fluoroanilino)-2-oxoacetyl]hydrazinylidene]methyl]phenyl] 2-chlorobenzoate
CID 5186669
[4-[(E)-[[2-(2,6-dimethylanilino)-2-oxoacetyl]hydrazinylidene]methyl]phenyl] 2-methylbenzoate
CID 19660324
N'-[(Z)-[4-[2-(2-chloroanilino)-2-oxoethoxy]phenyl]methylideneamino]-N-(2-methylphenyl)oxamide
CID 94832973
[4-[(E)-[[2-(3-methoxyanilino)-2-oxoacetyl]hydrazinylidene]methyl]phenyl] 2-chlorobenzoate
CID 51060665
[4-[(Z)-[[2-(2-chloroanilino)-2-oxoacetyl]hydrazinylidene]methyl]phenyl] 3-methylbenzoate
CID 6283934

Frequently Asked Questions

What is the IUPAC name of [4-[(E)-[[2-(2-methylanilino)-2-oxoacetyl]hydrazinylidene]methyl]phenyl] 2-chlorobenzoate?
The IUPAC name of [4-[(E)-[[2-(2-methylanilino)-2-oxoacetyl]hydrazinylidene]methyl]phenyl] 2-chlorobenzoate (CID 51060942) is [4-[(E)-[[2-(2-methylanilino)-2-oxoacetyl]hydrazinylidene]methyl]phenyl] 2-chlorobenzoate.
What is the SMILES notation for [4-[(E)-[[2-(2-methylanilino)-2-oxoacetyl]hydrazinylidene]methyl]phenyl] 2-chlorobenzoate?
The canonical SMILES for [4-[(E)-[[2-(2-methylanilino)-2-oxoacetyl]hydrazinylidene]methyl]phenyl] 2-chlorobenzoate is Cc1ccccc1NC(=O)C(=O)N/N=C/c1ccc(OC(=O)c2ccccc2Cl)cc1.
What is the InChIKey of [4-[(E)-[[2-(2-methylanilino)-2-oxoacetyl]hydrazinylidene]methyl]phenyl] 2-chlorobenzoate?
The InChIKey is IYDRCCIVIURJBE-AFUMVMLFSA-N. The full InChI is InChI=1S/C23H18ClN3O4/c1-15-6-2-5-9-20(15)26-21(28)22(29)27-25-14-16-10-12-17(13-11-16)31-23(30)18-7-3-4-8-19(18)24/h2-14H,1H3,(H,26,28)(H,27,29)/b25-14+.
What are the key properties of [4-[(E)-[[2-(2-methylanilino)-2-oxoacetyl]hydrazinylidene]methyl]phenyl] 2-chlorobenzoate?
[4-[(E)-[[2-(2-methylanilino)-2-oxoacetyl]hydrazinylidene]methyl]phenyl] 2-chlorobenzoate has a molecular weight of 435.87 g/mol, XLogP of 3.96, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[(E)-[[2-(2-methylanilino)-2-oxoacetyl]hydrazinylidene]methyl]phenyl] 2-chlorobenzoate is sourced from PubChem (CID 51060942), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).