[2-methoxy-4-[[(3-nitrobenzoyl)hydrazinylidene]methyl]phenyl] 4-butoxybenzoate

C26H25N3O7 — CID 3667452

IUPAC[2-methoxy-4-[[(3-nitrobenzoyl)hydrazinylidene]methyl]phenyl] 4-butoxybenzoate
SMILESCCCCOc1ccc(C(=O)Oc2ccc(C=NNC(=O)c3cccc([N+](=O)[O-])c3)cc2OC)cc1
InChIInChI=1S/C26H25N3O7/c1-3-4-14-35-22-11-9-19(10-12-22)26(31)36-23-13-8-18(15-24(23)34-2)17-27-28-25(30)20-6-5-7-21(16-20)29(32)33/h5-13,15-17H,3-4,14H2,1-2H3,(H,28,30)
InChIKeyJHRTZYDXUWFJIQ-UHFFFAOYSA-N
MW491.50 g/mol
LogP4.77
Rot. Bonds11

About [2-methoxy-4-[[(3-nitrobenzoyl)hydrazinylidene]methyl]phenyl] 4-butoxybenzoate

[2-methoxy-4-[[(3-nitrobenzoyl)hydrazinylidene]methyl]phenyl] 4-butoxybenzoate (PubChem CID 3667452) has the molecular formula C26H25N3O7 and a molecular weight of 491.50 g/mol. Its IUPAC name is [2-methoxy-4-[[(3-nitrobenzoyl)hydrazinylidene]methyl]phenyl] 4-butoxybenzoate.

Molecular Properties

Compound Name[2-methoxy-4-[[(3-nitrobenzoyl)hydrazinylidene]methyl]phenyl] 4-butoxybenzoate
PubChem CID3667452
Molecular FormulaC26H25N3O7
Molecular Weight491.50 g/mol
Exact Mass491.17
IUPAC Name[2-methoxy-4-[[(3-nitrobenzoyl)hydrazinylidene]methyl]phenyl] 4-butoxybenzoate
SMILESCCCCOc1ccc(C(=O)Oc2ccc(C=NNC(=O)c3cccc([N+](=O)[O-])c3)cc2OC)cc1
InChIInChI=1S/C26H25N3O7/c1-3-4-14-35-22-11-9-19(10-12-22)26(31)36-23-13-8-18(15-24(23)34-2)17-27-28-25(30)20-6-5-7-21(16-20)29(32)33/h5-13,15-17H,3-4,14H2,1-2H3,(H,28,30)
InChIKeyJHRTZYDXUWFJIQ-UHFFFAOYSA-N
XLogP4.77
TPSA129.36 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds11
Heavy Atoms36
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500491.50
LogP ≤ 54.77
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

Analyze [2-methoxy-4-[[(3-nitrobenzoyl)hydrazinylidene]methyl]phenyl] 4-butoxybenzoate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

[4-[(benzoylhydrazinylidene)methyl]-2-methoxyphenyl] 4-butoxybenzoate
CID 4061810
3-nitro-N-[(Z)-(4-pentoxyphenyl)methylideneamino]benzamide
CID 7676203
[4-[(Z)-[(4-butoxybenzoyl)hydrazinylidene]methyl]-2-methoxyphenyl] 4-chlorobenzoate
CID 6272067
[4-[[(4-butoxybenzoyl)hydrazinylidene]methyl]-2-methoxyphenyl] 4-chlorobenzoate
CID 5107096
[4-[(Z)-[(2-fluorobenzoyl)hydrazinylidene]methyl]-2-methoxyphenyl] 4-butoxybenzoate
CID 6029142
[2-methoxy-4-[(Z)-[(2-methylbenzoyl)hydrazinylidene]methyl]phenyl] 4-butoxybenzoate
CID 6023227
N-[(E)-[4-(2-amino-2-oxoethoxy)-3-methoxyphenyl]methylideneamino]-3-nitrobenzamide
CID 96884567
[2-methoxy-4-[(Z)-(thiophene-2-carbonylhydrazinylidene)methyl]phenyl] 4-butoxybenzoate
CID 6310668
[4-[[[2-[(3-bromobenzoyl)amino]acetyl]hydrazinylidene]methyl]-2-methoxyphenyl] 4-butoxybenzoate
CID 4121553
[2-methoxy-4-[[(4-nitrobenzoyl)hydrazinylidene]methyl]phenyl] 3-bromobenzoate
CID 5146529
[4-[(E)-[(4-tert-butylbenzoyl)hydrazinylidene]methyl]-2-methoxyphenyl] 4-propoxybenzoate
CID 51061998
[4-[(Z)-[[2-[(3-chlorobenzoyl)amino]acetyl]hydrazinylidene]methyl]-2-methoxyphenyl] 4-butoxybenzoate
CID 6109830

Frequently Asked Questions

What is the IUPAC name of [2-methoxy-4-[[(3-nitrobenzoyl)hydrazinylidene]methyl]phenyl] 4-butoxybenzoate?
The IUPAC name of [2-methoxy-4-[[(3-nitrobenzoyl)hydrazinylidene]methyl]phenyl] 4-butoxybenzoate (CID 3667452) is [2-methoxy-4-[[(3-nitrobenzoyl)hydrazinylidene]methyl]phenyl] 4-butoxybenzoate.
What is the SMILES notation for [2-methoxy-4-[[(3-nitrobenzoyl)hydrazinylidene]methyl]phenyl] 4-butoxybenzoate?
The canonical SMILES for [2-methoxy-4-[[(3-nitrobenzoyl)hydrazinylidene]methyl]phenyl] 4-butoxybenzoate is CCCCOc1ccc(C(=O)Oc2ccc(C=NNC(=O)c3cccc([N+](=O)[O-])c3)cc2OC)cc1.
What is the InChIKey of [2-methoxy-4-[[(3-nitrobenzoyl)hydrazinylidene]methyl]phenyl] 4-butoxybenzoate?
The InChIKey is JHRTZYDXUWFJIQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H25N3O7/c1-3-4-14-35-22-11-9-19(10-12-22)26(31)36-23-13-8-18(15-24(23)34-2)17-27-28-25(30)20-6-5-7-21(16-20)29(32)33/h5-13,15-17H,3-4,14H2,1-2H3,(H,28,30).
What are the key properties of [2-methoxy-4-[[(3-nitrobenzoyl)hydrazinylidene]methyl]phenyl] 4-butoxybenzoate?
[2-methoxy-4-[[(3-nitrobenzoyl)hydrazinylidene]methyl]phenyl] 4-butoxybenzoate has a molecular weight of 491.50 g/mol, XLogP of 4.77, 11 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for [2-methoxy-4-[[(3-nitrobenzoyl)hydrazinylidene]methyl]phenyl] 4-butoxybenzoate is sourced from PubChem (CID 3667452), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).