[2-[(E)-[[4-(2,2-dimethylpropanoylamino)benzoyl]hydrazinylidene]methyl]phenyl] 2,4-dichlorobenzoate

C26H23Cl2N3O4 — CID 6871635

IUPAC[2-[(E)-[[4-(2,2-dimethylpropanoylamino)benzoyl]hydrazinylidene]methyl]phenyl] 2,4-dichlorobenzoate
SMILESCC(C)(C)C(=O)Nc1ccc(C(=O)N/N=C/c2ccccc2OC(=O)c2ccc(Cl)cc2Cl)cc1
InChIInChI=1S/C26H23Cl2N3O4/c1-26(2,3)25(34)30-19-11-8-16(9-12-19)23(32)31-29-15-17-6-4-5-7-22(17)35-24(33)20-13-10-18(27)14-21(20)28/h4-15H,1-3H3,(H,30,34)(H,31,32)/b29-15+
InChIKeyVMRMXLSQHMRHLT-WKULSOCRSA-N
MW512.39 g/mol
LogP5.96
Rot. Bonds6

About [2-[(E)-[[4-(2,2-dimethylpropanoylamino)benzoyl]hydrazinylidene]methyl]phenyl] 2,4-dichlorobenzoate

[2-[(E)-[[4-(2,2-dimethylpropanoylamino)benzoyl]hydrazinylidene]methyl]phenyl] 2,4-dichlorobenzoate (PubChem CID 6871635) has the molecular formula C26H23Cl2N3O4 and a molecular weight of 512.39 g/mol. Its IUPAC name is [2-[(E)-[[4-(2,2-dimethylpropanoylamino)benzoyl]hydrazinylidene]methyl]phenyl] 2,4-dichlorobenzoate.

Molecular Properties

Compound Name[2-[(E)-[[4-(2,2-dimethylpropanoylamino)benzoyl]hydrazinylidene]methyl]phenyl] 2,4-dichlorobenzoate
PubChem CID6871635
Molecular FormulaC26H23Cl2N3O4
Molecular Weight512.39 g/mol
Exact Mass511.11
IUPAC Name[2-[(E)-[[4-(2,2-dimethylpropanoylamino)benzoyl]hydrazinylidene]methyl]phenyl] 2,4-dichlorobenzoate
SMILESCC(C)(C)C(=O)Nc1ccc(C(=O)N/N=C/c2ccccc2OC(=O)c2ccc(Cl)cc2Cl)cc1
InChIInChI=1S/C26H23Cl2N3O4/c1-26(2,3)25(34)30-19-11-8-16(9-12-19)23(32)31-29-15-17-6-4-5-7-22(17)35-24(33)20-13-10-18(27)14-21(20)28/h4-15H,1-3H3,(H,30,34)(H,31,32)/b29-15+
InChIKeyVMRMXLSQHMRHLT-WKULSOCRSA-N
XLogP5.96
TPSA96.86 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms35
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500512.39
LogP ≤ 55.96
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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'}

Analyze [2-[(E)-[[4-(2,2-dimethylpropanoylamino)benzoyl]hydrazinylidene]methyl]phenyl] 2,4-dichlorobenzoate with MolForge

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Related Compounds

2-Chloro-benzoic acid 4-[(4-amino-benzoyl)-hydrazonomethyl]-phenyl ester
CID 6153160
Benzoic acid 2-{[4-(2,2-dimethyl-propionylamino)-benzoyl]-hydrazonomethyl}-phenyl ester
CID 6871624
4-Chloro-benzoic acid 2-[(4-acetylamino-benzoyl)-hydrazonomethyl]-phenyl ester
CID 6871629
[2-[(E)-[[4-(2,2-dimethylpropanoylamino)benzoyl]hydrazinylidene]methyl]phenyl] 3-methylbenzoate
CID 6871636
N-[4-({2-[2-(benzyloxy)benzylidene]hydrazino}carbonyl)phenyl]acetamide
CID 9675037
2-Chloro-N-(3-{N'-[(E)-(4-methoxyphenyl)methylidene]hydrazinecarbonyl}phenyl)benzamide
CID 46496325
N-[(E)-(4-chloro-2-oxo-chromen-3-yl)methyleneamino]-4-(dimethylamino)benzamide
CID 137659415
Benzoic acid, p-(p-chlorobenzamido)-, 2-(p-methoxybenzylidene)hydrazide
CID 5528354
4-Chloro-N-(4-{N'-[(E)-(5-methylfuran-2-YL)methylidene]hydrazinecarbonyl}phenyl)benzamide
CID 46496148
[2-[(E)-[[4-(2,2-dimethylpropanoylamino)benzoyl]hydrazinylidene]methyl]phenyl] 4-chlorobenzoate
CID 6871630
2-Chloro-N-(4-{N'-[(E)-(5-methylfuran-2-YL)methylidene]hydrazinecarbonyl}phenyl)benzamide
CID 46496259
2-Chloro-N-(3-{N'-[(E)-(2-methoxyphenyl)methylidene]hydrazinecarbonyl}phenyl)benzamide
CID 46496279

Frequently Asked Questions

What is the IUPAC name of [2-[(E)-[[4-(2,2-dimethylpropanoylamino)benzoyl]hydrazinylidene]methyl]phenyl] 2,4-dichlorobenzoate?
The IUPAC name of [2-[(E)-[[4-(2,2-dimethylpropanoylamino)benzoyl]hydrazinylidene]methyl]phenyl] 2,4-dichlorobenzoate (CID 6871635) is [2-[(E)-[[4-(2,2-dimethylpropanoylamino)benzoyl]hydrazinylidene]methyl]phenyl] 2,4-dichlorobenzoate.
What is the SMILES notation for [2-[(E)-[[4-(2,2-dimethylpropanoylamino)benzoyl]hydrazinylidene]methyl]phenyl] 2,4-dichlorobenzoate?
The canonical SMILES for [2-[(E)-[[4-(2,2-dimethylpropanoylamino)benzoyl]hydrazinylidene]methyl]phenyl] 2,4-dichlorobenzoate is CC(C)(C)C(=O)Nc1ccc(C(=O)N/N=C/c2ccccc2OC(=O)c2ccc(Cl)cc2Cl)cc1.
What is the InChIKey of [2-[(E)-[[4-(2,2-dimethylpropanoylamino)benzoyl]hydrazinylidene]methyl]phenyl] 2,4-dichlorobenzoate?
The InChIKey is VMRMXLSQHMRHLT-WKULSOCRSA-N. The full InChI is InChI=1S/C26H23Cl2N3O4/c1-26(2,3)25(34)30-19-11-8-16(9-12-19)23(32)31-29-15-17-6-4-5-7-22(17)35-24(33)20-13-10-18(27)14-21(20)28/h4-15H,1-3H3,(H,30,34)(H,31,32)/b29-15+.
What are the key properties of [2-[(E)-[[4-(2,2-dimethylpropanoylamino)benzoyl]hydrazinylidene]methyl]phenyl] 2,4-dichlorobenzoate?
[2-[(E)-[[4-(2,2-dimethylpropanoylamino)benzoyl]hydrazinylidene]methyl]phenyl] 2,4-dichlorobenzoate has a molecular weight of 512.39 g/mol, XLogP of 5.96, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [2-[(E)-[[4-(2,2-dimethylpropanoylamino)benzoyl]hydrazinylidene]methyl]phenyl] 2,4-dichlorobenzoate is sourced from PubChem (CID 6871635), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).