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

C22H17N3O6 — CID 6872491

IUPAC[2-methoxy-5-[(E)-[(3-nitrobenzoyl)hydrazinylidene]methyl]phenyl] benzoate
SMILESCOc1ccc(/C=N/NC(=O)c2cccc([N+](=O)[O-])c2)cc1OC(=O)c1ccccc1
InChIInChI=1S/C22H17N3O6/c1-30-19-11-10-15(12-20(19)31-22(27)16-6-3-2-4-7-16)14-23-24-21(26)17-8-5-9-18(13-17)25(28)29/h2-14H,1H3,(H,24,26)/b23-14+
InChIKeyLOPVZRLCZIXWIQ-OEAKJJBVSA-N
MW419.39 g/mol
LogP3.59
Rot. Bonds7

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

[2-methoxy-5-[(E)-[(3-nitrobenzoyl)hydrazinylidene]methyl]phenyl] benzoate (PubChem CID 6872491) has the molecular formula C22H17N3O6 and a molecular weight of 419.39 g/mol. Its IUPAC name is [2-methoxy-5-[(E)-[(3-nitrobenzoyl)hydrazinylidene]methyl]phenyl] benzoate.

Molecular Properties

Compound Name[2-methoxy-5-[(E)-[(3-nitrobenzoyl)hydrazinylidene]methyl]phenyl] benzoate
PubChem CID6872491
Molecular FormulaC22H17N3O6
Molecular Weight419.39 g/mol
Exact Mass419.11
IUPAC Name[2-methoxy-5-[(E)-[(3-nitrobenzoyl)hydrazinylidene]methyl]phenyl] benzoate
SMILESCOc1ccc(/C=N/NC(=O)c2cccc([N+](=O)[O-])c2)cc1OC(=O)c1ccccc1
InChIInChI=1S/C22H17N3O6/c1-30-19-11-10-15(12-20(19)31-22(27)16-6-3-2-4-7-16)14-23-24-21(26)17-8-5-9-18(13-17)25(28)29/h2-14H,1H3,(H,24,26)/b23-14+
InChIKeyLOPVZRLCZIXWIQ-OEAKJJBVSA-N
XLogP3.59
TPSA120.13 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500419.39
LogP ≤ 53.59
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-6-[(E)-[(3-nitrobenzoyl)hydrazinylidene]methyl]phenyl] benzenesulfonate
CID 6872610
3-nitro-N'-{3-methoxy-4-[(4-methylbenzyl)oxy]benzylidene}benzohydrazide
CID 6872816
[2-methoxy-5-[(E)-[(3-nitrobenzoyl)hydrazinylidene]methyl]phenyl] 4-methylbenzoate
CID 6872854
5-(2-{3-Nitrobenzoyl}carbohydrazonoyl)-2-methoxyphenyl 4-methylbenzenesulfonate
CID 6872864
Benzaldehyde, 2-(3-methylbenzoyloxy)-, (4-nitrophenyl)hydrazone
CID 9596674
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
4-[bis(5-hydroxy-3-methyl-1H-pyrazol-4-yl)methyl]-2-methoxyphenyl 3-nitrobenzoate
CID 3792953
4-ethoxy-N'-{2-nitrobenzylidene}benzohydrazide
CID 5332371
N'-[3-(1,3-benzodioxol-5-yl)-1-methyl-2-propen-1-ylidene]-3-nitrobenzohydrazide
CID 5339694

Frequently Asked Questions

What is the IUPAC name of [2-methoxy-5-[(E)-[(3-nitrobenzoyl)hydrazinylidene]methyl]phenyl] benzoate?
The IUPAC name of [2-methoxy-5-[(E)-[(3-nitrobenzoyl)hydrazinylidene]methyl]phenyl] benzoate (CID 6872491) is [2-methoxy-5-[(E)-[(3-nitrobenzoyl)hydrazinylidene]methyl]phenyl] benzoate.
What is the SMILES notation for [2-methoxy-5-[(E)-[(3-nitrobenzoyl)hydrazinylidene]methyl]phenyl] benzoate?
The canonical SMILES for [2-methoxy-5-[(E)-[(3-nitrobenzoyl)hydrazinylidene]methyl]phenyl] benzoate is COc1ccc(/C=N/NC(=O)c2cccc([N+](=O)[O-])c2)cc1OC(=O)c1ccccc1.
What is the InChIKey of [2-methoxy-5-[(E)-[(3-nitrobenzoyl)hydrazinylidene]methyl]phenyl] benzoate?
The InChIKey is LOPVZRLCZIXWIQ-OEAKJJBVSA-N. The full InChI is InChI=1S/C22H17N3O6/c1-30-19-11-10-15(12-20(19)31-22(27)16-6-3-2-4-7-16)14-23-24-21(26)17-8-5-9-18(13-17)25(28)29/h2-14H,1H3,(H,24,26)/b23-14+.
What are the key properties of [2-methoxy-5-[(E)-[(3-nitrobenzoyl)hydrazinylidene]methyl]phenyl] benzoate?
[2-methoxy-5-[(E)-[(3-nitrobenzoyl)hydrazinylidene]methyl]phenyl] benzoate has a molecular weight of 419.39 g/mol, XLogP of 3.59, 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] benzoate is sourced from PubChem (CID 6872491), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).