[4-[(Z)-(benzoylhydrazinylidene)methyl]-2-nitrophenyl] 4-methoxybenzoate

C22H17N3O6 — CID 6261751

IUPAC[4-[(Z)-(benzoylhydrazinylidene)methyl]-2-nitrophenyl] 4-methoxybenzoate
SMILESCOc1ccc(C(=O)Oc2ccc(/C=N\NC(=O)c3ccccc3)cc2[N+](=O)[O-])cc1
InChIInChI=1S/C22H17N3O6/c1-30-18-10-8-17(9-11-18)22(27)31-20-12-7-15(13-19(20)25(28)29)14-23-24-21(26)16-5-3-2-4-6-16/h2-14H,1H3,(H,24,26)/b23-14-
InChIKeyVWTGWYIWGBSTRZ-UCQKPKSFSA-N
MW419.39 g/mol
LogP3.59
Rot. Bonds7

About [4-[(Z)-(benzoylhydrazinylidene)methyl]-2-nitrophenyl] 4-methoxybenzoate

[4-[(Z)-(benzoylhydrazinylidene)methyl]-2-nitrophenyl] 4-methoxybenzoate (PubChem CID 6261751) has the molecular formula C22H17N3O6 and a molecular weight of 419.39 g/mol. Its IUPAC name is [4-[(Z)-(benzoylhydrazinylidene)methyl]-2-nitrophenyl] 4-methoxybenzoate.

Molecular Properties

Compound Name[4-[(Z)-(benzoylhydrazinylidene)methyl]-2-nitrophenyl] 4-methoxybenzoate
PubChem CID6261751
Molecular FormulaC22H17N3O6
Molecular Weight419.39 g/mol
Exact Mass419.11
IUPAC Name[4-[(Z)-(benzoylhydrazinylidene)methyl]-2-nitrophenyl] 4-methoxybenzoate
SMILESCOc1ccc(C(=O)Oc2ccc(/C=N\NC(=O)c3ccccc3)cc2[N+](=O)[O-])cc1
InChIInChI=1S/C22H17N3O6/c1-30-18-10-8-17(9-11-18)22(27)31-20-12-7-15(13-19(20)25(28)29)14-23-24-21(26)16-5-3-2-4-6-16/h2-14H,1H3,(H,24,26)/b23-14-
InChIKeyVWTGWYIWGBSTRZ-UCQKPKSFSA-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

[4-[(Z)-[(4-hydroxybenzoyl)hydrazinylidene]methyl]-2-nitrophenyl] 4-methoxybenzoate
CID 5457609
[4-[(benzoylhydrazinylidene)methyl]-2-ethoxyphenyl] 4-methoxybenzoate
CID 4187043
[4-[[4-[[4-(4-methoxybenzoyl)oxy-3-nitrophenyl]methylideneamino]phenyl]iminomethyl]-2-nitrophenyl] 4-methoxybenzoate
CID 5036166
[2-[(E)-[(4-methoxybenzoyl)hydrazinylidene]methyl]-4-nitrophenyl] 4-methoxybenzoate
CID 126233873
[2-[[(4-methoxybenzoyl)hydrazinylidene]methyl]phenyl] 4-nitrobenzoate
CID 1100671
[4-[(Z)-[(3,4-dimethoxybenzoyl)hydrazinylidene]methyl]-2-methoxyphenyl] 4-methoxybenzoate
CID 6114254
4-fluoro-N-[(E)-(4-methoxy-3-nitrophenyl)methylideneamino]benzamide
CID 98090583
N-[(4-methoxy-3-nitrophenyl)methylideneamino]-4-nitrobenzamide
CID 2245175
[4-[(Z)-[(2,4-dinitrophenyl)hydrazinylidene]methyl]-2-nitrophenyl] 4-methoxybenzoate
CID 6229262
[2-methoxy-5-[[(4-methoxybenzoyl)hydrazinylidene]methyl]phenyl] 2-nitrobenzenesulfonate
CID 165340863
[4-[[(3-benzamidobenzoyl)hydrazinylidene]methyl]-2-methoxyphenyl] 4-nitrobenzoate
CID 126230578
N-[(Z)-[4-(2,4-dinitrophenoxy)-3-methoxyphenyl]methylideneamino]-4-methoxybenzamide
CID 40963712

Frequently Asked Questions

What is the IUPAC name of [4-[(Z)-(benzoylhydrazinylidene)methyl]-2-nitrophenyl] 4-methoxybenzoate?
The IUPAC name of [4-[(Z)-(benzoylhydrazinylidene)methyl]-2-nitrophenyl] 4-methoxybenzoate (CID 6261751) is [4-[(Z)-(benzoylhydrazinylidene)methyl]-2-nitrophenyl] 4-methoxybenzoate.
What is the SMILES notation for [4-[(Z)-(benzoylhydrazinylidene)methyl]-2-nitrophenyl] 4-methoxybenzoate?
The canonical SMILES for [4-[(Z)-(benzoylhydrazinylidene)methyl]-2-nitrophenyl] 4-methoxybenzoate is COc1ccc(C(=O)Oc2ccc(/C=N\NC(=O)c3ccccc3)cc2[N+](=O)[O-])cc1.
What is the InChIKey of [4-[(Z)-(benzoylhydrazinylidene)methyl]-2-nitrophenyl] 4-methoxybenzoate?
The InChIKey is VWTGWYIWGBSTRZ-UCQKPKSFSA-N. The full InChI is InChI=1S/C22H17N3O6/c1-30-18-10-8-17(9-11-18)22(27)31-20-12-7-15(13-19(20)25(28)29)14-23-24-21(26)16-5-3-2-4-6-16/h2-14H,1H3,(H,24,26)/b23-14-.
What are the key properties of [4-[(Z)-(benzoylhydrazinylidene)methyl]-2-nitrophenyl] 4-methoxybenzoate?
[4-[(Z)-(benzoylhydrazinylidene)methyl]-2-nitrophenyl] 4-methoxybenzoate 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 [4-[(Z)-(benzoylhydrazinylidene)methyl]-2-nitrophenyl] 4-methoxybenzoate is sourced from PubChem (CID 6261751), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).