[2-methoxy-5-[(E)-[(3-nitrobenzoyl)hydrazinylidene]methyl]phenyl] 4-methylbenzoate

C23H19N3O6 — CID 6872854

IUPAC[2-methoxy-5-[(E)-[(3-nitrobenzoyl)hydrazinylidene]methyl]phenyl] 4-methylbenzoate
SMILESCOc1ccc(/C=N/NC(=O)c2cccc([N+](=O)[O-])c2)cc1OC(=O)c1ccc(C)cc1
InChIInChI=1S/C23H19N3O6/c1-15-6-9-17(10-7-15)23(28)32-21-12-16(8-11-20(21)31-2)14-24-25-22(27)18-4-3-5-19(13-18)26(29)30/h3-14H,1-2H3,(H,25,27)/b24-14+
InChIKeyXSKVKQDNZHYPIW-ZVHZXABRSA-N
MW433.42 g/mol
LogP3.89
Rot. Bonds7

About [2-methoxy-5-[(E)-[(3-nitrobenzoyl)hydrazinylidene]methyl]phenyl] 4-methylbenzoate

[2-methoxy-5-[(E)-[(3-nitrobenzoyl)hydrazinylidene]methyl]phenyl] 4-methylbenzoate (PubChem CID 6872854) has the molecular formula C23H19N3O6 and a molecular weight of 433.42 g/mol. Its IUPAC name is [2-methoxy-5-[(E)-[(3-nitrobenzoyl)hydrazinylidene]methyl]phenyl] 4-methylbenzoate.

Molecular Properties

Compound Name[2-methoxy-5-[(E)-[(3-nitrobenzoyl)hydrazinylidene]methyl]phenyl] 4-methylbenzoate
PubChem CID6872854
Molecular FormulaC23H19N3O6
Molecular Weight433.42 g/mol
Exact Mass433.13
IUPAC Name[2-methoxy-5-[(E)-[(3-nitrobenzoyl)hydrazinylidene]methyl]phenyl] 4-methylbenzoate
SMILESCOc1ccc(/C=N/NC(=O)c2cccc([N+](=O)[O-])c2)cc1OC(=O)c1ccc(C)cc1
InChIInChI=1S/C23H19N3O6/c1-15-6-9-17(10-7-15)23(28)32-21-12-16(8-11-20(21)31-2)14-24-25-22(27)18-4-3-5-19(13-18)26(29)30/h3-14H,1-2H3,(H,25,27)/b24-14+
InChIKeyXSKVKQDNZHYPIW-ZVHZXABRSA-N
XLogP3.89
TPSA120.13 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500433.42
LogP ≤ 53.89
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', '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

N'-(4-Hydroxy-3-methoxybenzylidene)-3-nitrobenzohydrazide
CID 86261405
[2-methoxy-5-[(E)-[(3-nitrobenzoyl)hydrazinylidene]methyl]phenyl] benzoate
CID 6872491
[2-methoxy-6-[(E)-[(3-nitrobenzoyl)hydrazinylidene]methyl]phenyl] benzenesulfonate
CID 6872610
3-nitro-N'-{3-methoxy-4-[(4-methylbenzyl)oxy]benzylidene}benzohydrazide
CID 6872816
5-(2-{3-Nitrobenzoyl}carbohydrazonoyl)-2-methoxyphenyl 4-methylbenzenesulfonate
CID 6872864
3-[(2E)-2-[(4-Benzoyloxy-3-ethoxyphenyl)methylidene]hydrazinyl]benzoic acid
CID 9653493
3,4,5-Trimethoxy-N'-(3-nitrobenzylidene)benzohydrazide
CID 6861410
[2-Methoxy-4-[(phenylhydrazinylidene)methyl]phenyl] benzoate
CID 305109
N'-[4-(benzyloxy)-3-methoxybenzylidene]-3-nitrobenzohydrazide
CID 5339707
[2-ethoxy-4-[(Z)-[[4-(propanoylamino)benzoyl]hydrazinylidene]methyl]phenyl] benzoate
CID 5430393
[4-[(Z)-[[4-(2,2-dimethylpropanoylamino)benzoyl]hydrazinylidene]methyl]-2-ethoxyphenyl] 4-methylbenzoate
CID 5569475
N'-(3-hydroxy-4-methoxybenzylidene)-3-nitrobenzohydrazide
CID 6868965

Frequently Asked Questions

What is the IUPAC name of [2-methoxy-5-[(E)-[(3-nitrobenzoyl)hydrazinylidene]methyl]phenyl] 4-methylbenzoate?
The IUPAC name of [2-methoxy-5-[(E)-[(3-nitrobenzoyl)hydrazinylidene]methyl]phenyl] 4-methylbenzoate (CID 6872854) is [2-methoxy-5-[(E)-[(3-nitrobenzoyl)hydrazinylidene]methyl]phenyl] 4-methylbenzoate.
What is the SMILES notation for [2-methoxy-5-[(E)-[(3-nitrobenzoyl)hydrazinylidene]methyl]phenyl] 4-methylbenzoate?
The canonical SMILES for [2-methoxy-5-[(E)-[(3-nitrobenzoyl)hydrazinylidene]methyl]phenyl] 4-methylbenzoate is COc1ccc(/C=N/NC(=O)c2cccc([N+](=O)[O-])c2)cc1OC(=O)c1ccc(C)cc1.
What is the InChIKey of [2-methoxy-5-[(E)-[(3-nitrobenzoyl)hydrazinylidene]methyl]phenyl] 4-methylbenzoate?
The InChIKey is XSKVKQDNZHYPIW-ZVHZXABRSA-N. The full InChI is InChI=1S/C23H19N3O6/c1-15-6-9-17(10-7-15)23(28)32-21-12-16(8-11-20(21)31-2)14-24-25-22(27)18-4-3-5-19(13-18)26(29)30/h3-14H,1-2H3,(H,25,27)/b24-14+.
What are the key properties of [2-methoxy-5-[(E)-[(3-nitrobenzoyl)hydrazinylidene]methyl]phenyl] 4-methylbenzoate?
[2-methoxy-5-[(E)-[(3-nitrobenzoyl)hydrazinylidene]methyl]phenyl] 4-methylbenzoate has a molecular weight of 433.42 g/mol, XLogP of 3.89, 7 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [2-methoxy-5-[(E)-[(3-nitrobenzoyl)hydrazinylidene]methyl]phenyl] 4-methylbenzoate is sourced from PubChem (CID 6872854), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).