[2-[(E)-(benzoylhydrazinylidene)methyl]-4-nitrophenyl] 3-methoxybenzoate

C22H17N3O6 — CID 126230398

IUPAC[2-[(E)-(benzoylhydrazinylidene)methyl]-4-nitrophenyl] 3-methoxybenzoate
SMILESCOc1cccc(C(=O)Oc2ccc([N+](=O)[O-])cc2/C=N/NC(=O)c2ccccc2)c1
InChIInChI=1S/C22H17N3O6/c1-30-19-9-5-8-16(13-19)22(27)31-20-11-10-18(25(28)29)12-17(20)14-23-24-21(26)15-6-3-2-4-7-15/h2-14H,1H3,(H,24,26)/b23-14+
InChIKeyIXOGXLGDDRMJPR-OEAKJJBVSA-N
MW419.39 g/mol
LogP3.59
Rot. Bonds7

About [2-[(E)-(benzoylhydrazinylidene)methyl]-4-nitrophenyl] 3-methoxybenzoate

[2-[(E)-(benzoylhydrazinylidene)methyl]-4-nitrophenyl] 3-methoxybenzoate (PubChem CID 126230398) has the molecular formula C22H17N3O6 and a molecular weight of 419.39 g/mol. Its IUPAC name is [2-[(E)-(benzoylhydrazinylidene)methyl]-4-nitrophenyl] 3-methoxybenzoate.

Molecular Properties

Compound Name[2-[(E)-(benzoylhydrazinylidene)methyl]-4-nitrophenyl] 3-methoxybenzoate
PubChem CID126230398
Molecular FormulaC22H17N3O6
Molecular Weight419.39 g/mol
Exact Mass419.11
IUPAC Name[2-[(E)-(benzoylhydrazinylidene)methyl]-4-nitrophenyl] 3-methoxybenzoate
SMILESCOc1cccc(C(=O)Oc2ccc([N+](=O)[O-])cc2/C=N/NC(=O)c2ccccc2)c1
InChIInChI=1S/C22H17N3O6/c1-30-19-9-5-8-16(13-19)22(27)31-20-11-10-18(25(28)29)12-17(20)14-23-24-21(26)15-6-3-2-4-7-15/h2-14H,1H3,(H,24,26)/b23-14+
InChIKeyIXOGXLGDDRMJPR-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

[2-[(E)-[(4-methoxybenzoyl)hydrazinylidene]methyl]-4-nitrophenyl] 4-methoxybenzoate
CID 126233873
[2-[(E)-[(4-methoxybenzoyl)hydrazinylidene]methyl]-4-nitrophenyl] 4-chlorobenzoate
CID 126223684
[2-[(E)-(benzoylhydrazinylidene)methyl]-4-nitrophenyl] 4-bromobenzoate
CID 126228047
[2-[(E)-[(4-benzamidobenzoyl)hydrazinylidene]methyl]-4-nitrophenyl] 4-acetyloxy-3-methoxybenzoate
CID 126226492
[2-[[(4-methoxybenzoyl)hydrazinylidene]methyl]phenyl] 4-nitrobenzoate
CID 1100671
N-[(E)-(2-hydroxy-5-nitrophenyl)methylideneamino]-3-methoxybenzamide
CID 135716312
[2-[(E)-[(4-methoxybenzoyl)hydrazinylidene]methyl]-4-nitrophenyl] (E)-3-phenylprop-2-enoate
CID 126233950
[4-bromo-2-[[[3-[(3-methoxybenzoyl)amino]benzoyl]hydrazinylidene]methyl]phenyl] 4-nitrobenzoate
CID 126226187
N-[(2,5-dimethoxyphenyl)methylideneamino]-3-nitrobenzamide
CID 3949968
[2-[(E)-[(4-benzamidobenzoyl)hydrazinylidene]methyl]-4-nitrophenyl] (E)-3-(4-methoxyphenyl)prop-2-enoate
CID 126230177
N-[[2-(difluoromethoxy)-5-nitrophenyl]methylideneamino]benzamide
CID 3325601
[2-[(E)-[(2-hydroxybenzoyl)hydrazinylidene]methyl]-4-nitrophenyl] 4-nitrobenzoate
CID 126229343

Frequently Asked Questions

What is the IUPAC name of [2-[(E)-(benzoylhydrazinylidene)methyl]-4-nitrophenyl] 3-methoxybenzoate?
The IUPAC name of [2-[(E)-(benzoylhydrazinylidene)methyl]-4-nitrophenyl] 3-methoxybenzoate (CID 126230398) is [2-[(E)-(benzoylhydrazinylidene)methyl]-4-nitrophenyl] 3-methoxybenzoate.
What is the SMILES notation for [2-[(E)-(benzoylhydrazinylidene)methyl]-4-nitrophenyl] 3-methoxybenzoate?
The canonical SMILES for [2-[(E)-(benzoylhydrazinylidene)methyl]-4-nitrophenyl] 3-methoxybenzoate is COc1cccc(C(=O)Oc2ccc([N+](=O)[O-])cc2/C=N/NC(=O)c2ccccc2)c1.
What is the InChIKey of [2-[(E)-(benzoylhydrazinylidene)methyl]-4-nitrophenyl] 3-methoxybenzoate?
The InChIKey is IXOGXLGDDRMJPR-OEAKJJBVSA-N. The full InChI is InChI=1S/C22H17N3O6/c1-30-19-9-5-8-16(13-19)22(27)31-20-11-10-18(25(28)29)12-17(20)14-23-24-21(26)15-6-3-2-4-7-15/h2-14H,1H3,(H,24,26)/b23-14+.
What are the key properties of [2-[(E)-(benzoylhydrazinylidene)methyl]-4-nitrophenyl] 3-methoxybenzoate?
[2-[(E)-(benzoylhydrazinylidene)methyl]-4-nitrophenyl] 3-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 [2-[(E)-(benzoylhydrazinylidene)methyl]-4-nitrophenyl] 3-methoxybenzoate is sourced from PubChem (CID 126230398), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).