[2-[(E)-[[2-(2-chloroanilino)-2-oxoacetyl]hydrazinylidene]methyl]phenyl] 2-methylbenzoate

C23H18ClN3O4 — CID 19661185

IUPAC[2-[(E)-[[2-(2-chloroanilino)-2-oxoacetyl]hydrazinylidene]methyl]phenyl] 2-methylbenzoate
SMILESCc1ccccc1C(=O)Oc1ccccc1/C=N/NC(=O)C(=O)Nc1ccccc1Cl
InChIInChI=1S/C23H18ClN3O4/c1-15-8-2-4-10-17(15)23(30)31-20-13-7-3-9-16(20)14-25-27-22(29)21(28)26-19-12-6-5-11-18(19)24/h2-14H,1H3,(H,26,28)(H,27,29)/b25-14+
InChIKeyBXCCQFMQUIUNPS-AFUMVMLFSA-N
MW435.87 g/mol
LogP3.96
Rot. Bonds5

About [2-[(E)-[[2-(2-chloroanilino)-2-oxoacetyl]hydrazinylidene]methyl]phenyl] 2-methylbenzoate

[2-[(E)-[[2-(2-chloroanilino)-2-oxoacetyl]hydrazinylidene]methyl]phenyl] 2-methylbenzoate (PubChem CID 19661185) has the molecular formula C23H18ClN3O4 and a molecular weight of 435.87 g/mol. Its IUPAC name is [2-[(E)-[[2-(2-chloroanilino)-2-oxoacetyl]hydrazinylidene]methyl]phenyl] 2-methylbenzoate.

Molecular Properties

Compound Name[2-[(E)-[[2-(2-chloroanilino)-2-oxoacetyl]hydrazinylidene]methyl]phenyl] 2-methylbenzoate
PubChem CID19661185
Molecular FormulaC23H18ClN3O4
Molecular Weight435.87 g/mol
Exact Mass435.10
IUPAC Name[2-[(E)-[[2-(2-chloroanilino)-2-oxoacetyl]hydrazinylidene]methyl]phenyl] 2-methylbenzoate
SMILESCc1ccccc1C(=O)Oc1ccccc1/C=N/NC(=O)C(=O)Nc1ccccc1Cl
InChIInChI=1S/C23H18ClN3O4/c1-15-8-2-4-10-17(15)23(30)31-20-13-7-3-9-16(20)14-25-27-22(29)21(28)26-19-12-6-5-11-18(19)24/h2-14H,1H3,(H,26,28)(H,27,29)/b25-14+
InChIKeyBXCCQFMQUIUNPS-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'}

Analyze [2-[(E)-[[2-(2-chloroanilino)-2-oxoacetyl]hydrazinylidene]methyl]phenyl] 2-methylbenzoate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

[2-[[[2-(4-methylanilino)-2-oxoacetyl]hydrazinylidene]methyl]phenyl] 2-methylbenzoate
CID 4061635
[4-[(E)-[[2-(2-methylanilino)-2-oxoacetyl]hydrazinylidene]methyl]phenyl] 2-chlorobenzoate
CID 51060942
N'-[[2-[(2-chlorophenyl)methoxy]phenyl]methylideneamino]-N-(2-methylphenyl)oxamide
CID 4005945
N-(2-chlorophenyl)-N'-[(Z)-(2-hydroxy-3-methoxyphenyl)methylideneamino]oxamide
CID 136739203
[2-[(ethoxycarbonylhydrazinylidene)methyl]phenyl] 2-chlorobenzoate
CID 171131741
[4-bromo-2-[[[2-(2-chloroanilino)-2-oxoacetyl]hydrazinylidene]methyl]phenyl] benzoate
CID 4638286
N'-[(2-bromophenyl)methylideneamino]-N-(2-chlorophenyl)oxamide
CID 4668283
methyl 2-[[2-[(2E)-2-[[2-(2-chlorobenzoyl)oxyphenyl]methylidene]hydrazinyl]-2-oxoacetyl]amino]-5,6-dihydro-4H-cyclopenta[b]thiophene-3-carboxylate
CID 17387917
N-(2-methoxyphenyl)-N'-[(2-methoxyphenyl)methylideneamino]oxamide
CID 2250526
[2-[N-[[2-(2,5-dichloroanilino)-2-oxoacetyl]amino]-C-methylcarbonimidoyl]phenyl] 2-methylbenzoate
CID 4638666
[4-[(Z)-[[2-(3,4-dichloroanilino)-2-oxoacetyl]hydrazinylidene]methyl]phenyl] 2-methylbenzoate
CID 6296161
[4-bromo-2-[(E)-[[2-(3-methylanilino)-2-oxoacetyl]hydrazinylidene]methyl]phenyl] 2-methylbenzoate
CID 45055123

Frequently Asked Questions

What is the IUPAC name of [2-[(E)-[[2-(2-chloroanilino)-2-oxoacetyl]hydrazinylidene]methyl]phenyl] 2-methylbenzoate?
The IUPAC name of [2-[(E)-[[2-(2-chloroanilino)-2-oxoacetyl]hydrazinylidene]methyl]phenyl] 2-methylbenzoate (CID 19661185) is [2-[(E)-[[2-(2-chloroanilino)-2-oxoacetyl]hydrazinylidene]methyl]phenyl] 2-methylbenzoate.
What is the SMILES notation for [2-[(E)-[[2-(2-chloroanilino)-2-oxoacetyl]hydrazinylidene]methyl]phenyl] 2-methylbenzoate?
The canonical SMILES for [2-[(E)-[[2-(2-chloroanilino)-2-oxoacetyl]hydrazinylidene]methyl]phenyl] 2-methylbenzoate is Cc1ccccc1C(=O)Oc1ccccc1/C=N/NC(=O)C(=O)Nc1ccccc1Cl.
What is the InChIKey of [2-[(E)-[[2-(2-chloroanilino)-2-oxoacetyl]hydrazinylidene]methyl]phenyl] 2-methylbenzoate?
The InChIKey is BXCCQFMQUIUNPS-AFUMVMLFSA-N. The full InChI is InChI=1S/C23H18ClN3O4/c1-15-8-2-4-10-17(15)23(30)31-20-13-7-3-9-16(20)14-25-27-22(29)21(28)26-19-12-6-5-11-18(19)24/h2-14H,1H3,(H,26,28)(H,27,29)/b25-14+.
What are the key properties of [2-[(E)-[[2-(2-chloroanilino)-2-oxoacetyl]hydrazinylidene]methyl]phenyl] 2-methylbenzoate?
[2-[(E)-[[2-(2-chloroanilino)-2-oxoacetyl]hydrazinylidene]methyl]phenyl] 2-methylbenzoate 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 [2-[(E)-[[2-(2-chloroanilino)-2-oxoacetyl]hydrazinylidene]methyl]phenyl] 2-methylbenzoate is sourced from PubChem (CID 19661185), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).