[2-nitro-6-[(E)-[[4-[(3,4,5-trimethoxybenzoyl)amino]benzoyl]hydrazinylidene]methyl]phenyl] 3-methylbenzoate

C32H28N4O9 — CID 126228381

IUPAC[2-nitro-6-[(E)-[[4-[(3,4,5-trimethoxybenzoyl)amino]benzoyl]hydrazinylidene]methyl]phenyl] 3-methylbenzoate
SMILESCOc1cc(C(=O)Nc2ccc(C(=O)N/N=C/c3cccc([N+](=O)[O-])c3OC(=O)c3cccc(C)c3)cc2)cc(OC)c1OC
InChIInChI=1S/C32H28N4O9/c1-19-7-5-8-21(15-19)32(39)45-28-22(9-6-10-25(28)36(40)41)18-33-35-31(38)20-11-13-24(14-12-20)34-30(37)23-16-26(42-2)29(44-4)27(17-23)43-3/h5-18H,1-4H3,(H,34,37)(H,35,38)/b33-18+
InChIKeyCFVKJSCDLQMEQV-DPNNOFEESA-N
MW612.60 g/mol
LogP5.16
Rot. Bonds11

About [2-nitro-6-[(E)-[[4-[(3,4,5-trimethoxybenzoyl)amino]benzoyl]hydrazinylidene]methyl]phenyl] 3-methylbenzoate

[2-nitro-6-[(E)-[[4-[(3,4,5-trimethoxybenzoyl)amino]benzoyl]hydrazinylidene]methyl]phenyl] 3-methylbenzoate (PubChem CID 126228381) has the molecular formula C32H28N4O9 and a molecular weight of 612.60 g/mol. Its IUPAC name is [2-nitro-6-[(E)-[[4-[(3,4,5-trimethoxybenzoyl)amino]benzoyl]hydrazinylidene]methyl]phenyl] 3-methylbenzoate.

Molecular Properties

Compound Name[2-nitro-6-[(E)-[[4-[(3,4,5-trimethoxybenzoyl)amino]benzoyl]hydrazinylidene]methyl]phenyl] 3-methylbenzoate
PubChem CID126228381
Molecular FormulaC32H28N4O9
Molecular Weight612.60 g/mol
Exact Mass612.19
IUPAC Name[2-nitro-6-[(E)-[[4-[(3,4,5-trimethoxybenzoyl)amino]benzoyl]hydrazinylidene]methyl]phenyl] 3-methylbenzoate
SMILESCOc1cc(C(=O)Nc2ccc(C(=O)N/N=C/c3cccc([N+](=O)[O-])c3OC(=O)c3cccc(C)c3)cc2)cc(OC)c1OC
InChIInChI=1S/C32H28N4O9/c1-19-7-5-8-21(15-19)32(39)45-28-22(9-6-10-25(28)36(40)41)18-33-35-31(38)20-11-13-24(14-12-20)34-30(37)23-16-26(42-2)29(44-4)27(17-23)43-3/h5-18H,1-4H3,(H,34,37)(H,35,38)/b33-18+
InChIKeyCFVKJSCDLQMEQV-DPNNOFEESA-N
XLogP5.16
TPSA167.69 Ų
H-Bond Donors2
H-Bond Acceptors10
Rotatable Bonds11
Heavy Atoms45
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500612.60
LogP ≤ 55.16
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1010

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-acetamidobenzoyl)hydrazinylidene]methyl]-6-nitrophenyl] 3,4,5-trimethoxybenzoate
CID 126228502
[2-[(E)-[[4-(2-methylpropanoylamino)benzoyl]hydrazinylidene]methyl]-6-nitrophenyl] 3,4,5-trimethoxybenzoate
CID 126228320
[2-[(E)-[[4-(furan-2-carbonylamino)benzoyl]hydrazinylidene]methyl]-6-nitrophenyl] 3,4,5-trimethoxybenzoate
CID 126226335
[2-[(E)-[[4-[(4-methylbenzoyl)amino]benzoyl]hydrazinylidene]methyl]-6-nitrophenyl] 4-methoxybenzoate
CID 126226376
[2-[(E)-[(4-methoxybenzoyl)hydrazinylidene]methyl]-6-nitrophenyl] 4-methylbenzoate
CID 126228071
3,4,5-trimethoxy-N-[(E)-(2-nitrophenyl)methylideneamino]benzamide
CID 6875972
3,4,5-trimethoxy-N-[(Z)-(2-nitrophenyl)methylideneamino]benzamide
CID 5435097
[2-[(E)-[(4-benzamidobenzoyl)hydrazinylidene]methyl]-6-nitrophenyl] 4-bromobenzoate
CID 126230437
[2-[[(4-methylbenzoyl)hydrazinylidene]methyl]-6-nitrophenyl] 1,3-benzodioxole-5-carboxylate
CID 4016662
[2-[(Z)-[[2-[(3,4,5-trimethoxybenzoyl)amino]benzoyl]hydrazinylidene]methyl]phenyl] 3-methylbenzoate
CID 126003783
[2-[[[3-[(4-methylbenzoyl)amino]benzoyl]hydrazinylidene]methyl]phenyl] 3,4,5-trimethoxybenzoate
CID 126230149
[2-[(E)-[(4-benzamidobenzoyl)hydrazinylidene]methyl]-6-nitrophenyl] (E)-3-(4-methoxyphenyl)prop-2-enoate
CID 126225684

Frequently Asked Questions

What is the IUPAC name of [2-nitro-6-[(E)-[[4-[(3,4,5-trimethoxybenzoyl)amino]benzoyl]hydrazinylidene]methyl]phenyl] 3-methylbenzoate?
The IUPAC name of [2-nitro-6-[(E)-[[4-[(3,4,5-trimethoxybenzoyl)amino]benzoyl]hydrazinylidene]methyl]phenyl] 3-methylbenzoate (CID 126228381) is [2-nitro-6-[(E)-[[4-[(3,4,5-trimethoxybenzoyl)amino]benzoyl]hydrazinylidene]methyl]phenyl] 3-methylbenzoate.
What is the SMILES notation for [2-nitro-6-[(E)-[[4-[(3,4,5-trimethoxybenzoyl)amino]benzoyl]hydrazinylidene]methyl]phenyl] 3-methylbenzoate?
The canonical SMILES for [2-nitro-6-[(E)-[[4-[(3,4,5-trimethoxybenzoyl)amino]benzoyl]hydrazinylidene]methyl]phenyl] 3-methylbenzoate is COc1cc(C(=O)Nc2ccc(C(=O)N/N=C/c3cccc([N+](=O)[O-])c3OC(=O)c3cccc(C)c3)cc2)cc(OC)c1OC.
What is the InChIKey of [2-nitro-6-[(E)-[[4-[(3,4,5-trimethoxybenzoyl)amino]benzoyl]hydrazinylidene]methyl]phenyl] 3-methylbenzoate?
The InChIKey is CFVKJSCDLQMEQV-DPNNOFEESA-N. The full InChI is InChI=1S/C32H28N4O9/c1-19-7-5-8-21(15-19)32(39)45-28-22(9-6-10-25(28)36(40)41)18-33-35-31(38)20-11-13-24(14-12-20)34-30(37)23-16-26(42-2)29(44-4)27(17-23)43-3/h5-18H,1-4H3,(H,34,37)(H,35,38)/b33-18+.
What are the key properties of [2-nitro-6-[(E)-[[4-[(3,4,5-trimethoxybenzoyl)amino]benzoyl]hydrazinylidene]methyl]phenyl] 3-methylbenzoate?
[2-nitro-6-[(E)-[[4-[(3,4,5-trimethoxybenzoyl)amino]benzoyl]hydrazinylidene]methyl]phenyl] 3-methylbenzoate has a molecular weight of 612.60 g/mol, XLogP of 5.16, 11 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for [2-nitro-6-[(E)-[[4-[(3,4,5-trimethoxybenzoyl)amino]benzoyl]hydrazinylidene]methyl]phenyl] 3-methylbenzoate is sourced from PubChem (CID 126228381), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).