[4-[(E)-[4-[(4-nitrobenzoyl)amino]butanoylhydrazinylidene]methyl]phenyl] 3,4,5-trimethoxybenzoate

C28H28N4O9 — CID 6130386

IUPAC[4-[(E)-[4-[(4-nitrobenzoyl)amino]butanoylhydrazinylidene]methyl]phenyl] 3,4,5-trimethoxybenzoate
SMILESCOc1cc(C(=O)Oc2ccc(/C=N/NC(=O)CCCNC(=O)c3ccc([N+](=O)[O-])cc3)cc2)cc(OC)c1OC
InChIInChI=1S/C28H28N4O9/c1-38-23-15-20(16-24(39-2)26(23)40-3)28(35)41-22-12-6-18(7-13-22)17-30-31-25(33)5-4-14-29-27(34)19-8-10-21(11-9-19)32(36)37/h6-13,15-17H,4-5,14H2,1-3H3,(H,29,34)(H,31,33)/b30-17+
InChIKeyAGJIOWFQEUSMAG-OCSSWDANSA-N
MW564.55 g/mol
LogP3.50
Rot. Bonds13

About [4-[(E)-[4-[(4-nitrobenzoyl)amino]butanoylhydrazinylidene]methyl]phenyl] 3,4,5-trimethoxybenzoate

[4-[(E)-[4-[(4-nitrobenzoyl)amino]butanoylhydrazinylidene]methyl]phenyl] 3,4,5-trimethoxybenzoate (PubChem CID 6130386) has the molecular formula C28H28N4O9 and a molecular weight of 564.55 g/mol. Its IUPAC name is [4-[(E)-[4-[(4-nitrobenzoyl)amino]butanoylhydrazinylidene]methyl]phenyl] 3,4,5-trimethoxybenzoate.

Molecular Properties

Compound Name[4-[(E)-[4-[(4-nitrobenzoyl)amino]butanoylhydrazinylidene]methyl]phenyl] 3,4,5-trimethoxybenzoate
PubChem CID6130386
Molecular FormulaC28H28N4O9
Molecular Weight564.55 g/mol
Exact Mass564.19
IUPAC Name[4-[(E)-[4-[(4-nitrobenzoyl)amino]butanoylhydrazinylidene]methyl]phenyl] 3,4,5-trimethoxybenzoate
SMILESCOc1cc(C(=O)Oc2ccc(/C=N/NC(=O)CCCNC(=O)c3ccc([N+](=O)[O-])cc3)cc2)cc(OC)c1OC
InChIInChI=1S/C28H28N4O9/c1-38-23-15-20(16-24(39-2)26(23)40-3)28(35)41-22-12-6-18(7-13-22)17-30-31-25(33)5-4-14-29-27(34)19-8-10-21(11-9-19)32(36)37/h6-13,15-17H,4-5,14H2,1-3H3,(H,29,34)(H,31,33)/b30-17+
InChIKeyAGJIOWFQEUSMAG-OCSSWDANSA-N
XLogP3.50
TPSA167.69 Ų
H-Bond Donors2
H-Bond Acceptors10
Rotatable Bonds13
Heavy Atoms41
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500564.55
LogP ≤ 53.50
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1010

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 [4-[(E)-[4-[(4-nitrobenzoyl)amino]butanoylhydrazinylidene]methyl]phenyl] 3,4,5-trimethoxybenzoate with MolForge

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Related Compounds

[4-[(Z)-[4-[(2-bromobenzoyl)amino]butanoylhydrazinylidene]methyl]phenyl] 4-nitrobenzoate
CID 6127919
[4-[(Z)-(benzoylhydrazinylidene)methyl]phenyl] 3,4,5-trimethoxybenzoate
CID 6130211
N-[4-[(2E)-2-[(3-bromo-5-ethoxy-4-hydroxyphenyl)methylidene]hydrazinyl]-4-oxobutyl]-4-nitrobenzamide
CID 135605802
[4-[(E)-[(3,4,5-trimethoxybenzoyl)hydrazinylidene]methyl]phenyl] 4-methoxybenzoate
CID 6162958
[4-[(E)-[[7-[(2E)-2-[[4-(3,5-dinitrobenzoyl)oxyphenyl]methylidene]hydrazinyl]-7-oxohept-1-en-2-yl]hydrazinylidene]methyl]phenyl] 3,5-dinitrobenzoate
CID 11193558
[4-[(ethoxycarbonylhydrazinylidene)methyl]phenyl] 3,4,5-trimethoxybenzoate
CID 3497744
4-methoxy-N-[3-[2-[(4-methyl-3-nitrophenyl)methylidene]hydrazinyl]-3-oxopropyl]benzamide
CID 3560480
[4-[(Z)-[[2-(2-ethoxyphenoxy)acetyl]hydrazinylidene]methyl]phenyl] 3,4,5-trimethoxybenzoate
CID 28628563
[4-[[[2-(2-methylphenoxy)acetyl]hydrazinylidene]methyl]phenyl] 3,4,5-trimethoxybenzoate
CID 1270713
3,4,5-trimethoxy-N-[2-oxo-2-[2-[[4-[[[2-[(3,4,5-trimethoxybenzoyl)amino]acetyl]hydrazinylidene]methyl]phenyl]methylidene]hydrazinyl]ethyl]benzamide
CID 3342821
[4-[[[2-(3-methylphenoxy)acetyl]hydrazinylidene]methyl]phenyl] 4-nitrobenzoate
CID 1270719
[2-methoxy-4-[[[2-(4-nitrophenoxy)acetyl]hydrazinylidene]methyl]phenyl] 4-ethoxybenzoate
CID 3598745

Frequently Asked Questions

What is the IUPAC name of [4-[(E)-[4-[(4-nitrobenzoyl)amino]butanoylhydrazinylidene]methyl]phenyl] 3,4,5-trimethoxybenzoate?
The IUPAC name of [4-[(E)-[4-[(4-nitrobenzoyl)amino]butanoylhydrazinylidene]methyl]phenyl] 3,4,5-trimethoxybenzoate (CID 6130386) is [4-[(E)-[4-[(4-nitrobenzoyl)amino]butanoylhydrazinylidene]methyl]phenyl] 3,4,5-trimethoxybenzoate.
What is the SMILES notation for [4-[(E)-[4-[(4-nitrobenzoyl)amino]butanoylhydrazinylidene]methyl]phenyl] 3,4,5-trimethoxybenzoate?
The canonical SMILES for [4-[(E)-[4-[(4-nitrobenzoyl)amino]butanoylhydrazinylidene]methyl]phenyl] 3,4,5-trimethoxybenzoate is COc1cc(C(=O)Oc2ccc(/C=N/NC(=O)CCCNC(=O)c3ccc([N+](=O)[O-])cc3)cc2)cc(OC)c1OC.
What is the InChIKey of [4-[(E)-[4-[(4-nitrobenzoyl)amino]butanoylhydrazinylidene]methyl]phenyl] 3,4,5-trimethoxybenzoate?
The InChIKey is AGJIOWFQEUSMAG-OCSSWDANSA-N. The full InChI is InChI=1S/C28H28N4O9/c1-38-23-15-20(16-24(39-2)26(23)40-3)28(35)41-22-12-6-18(7-13-22)17-30-31-25(33)5-4-14-29-27(34)19-8-10-21(11-9-19)32(36)37/h6-13,15-17H,4-5,14H2,1-3H3,(H,29,34)(H,31,33)/b30-17+.
What are the key properties of [4-[(E)-[4-[(4-nitrobenzoyl)amino]butanoylhydrazinylidene]methyl]phenyl] 3,4,5-trimethoxybenzoate?
[4-[(E)-[4-[(4-nitrobenzoyl)amino]butanoylhydrazinylidene]methyl]phenyl] 3,4,5-trimethoxybenzoate has a molecular weight of 564.55 g/mol, XLogP of 3.50, 13 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[(E)-[4-[(4-nitrobenzoyl)amino]butanoylhydrazinylidene]methyl]phenyl] 3,4,5-trimethoxybenzoate is sourced from PubChem (CID 6130386), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).