[2-[(E)-[(4-methoxybenzoyl)hydrazinylidene]methyl]-6-nitrophenyl] 4-methylbenzoate

C23H19N3O6 — CID 126228071

IUPAC[2-[(E)-[(4-methoxybenzoyl)hydrazinylidene]methyl]-6-nitrophenyl] 4-methylbenzoate
SMILESCOc1ccc(C(=O)N/N=C/c2cccc([N+](=O)[O-])c2OC(=O)c2ccc(C)cc2)cc1
InChIInChI=1S/C23H19N3O6/c1-15-6-8-17(9-7-15)23(28)32-21-18(4-3-5-20(21)26(29)30)14-24-25-22(27)16-10-12-19(31-2)13-11-16/h3-14H,1-2H3,(H,25,27)/b24-14+
InChIKeyBGJZLJHXPVOCKD-ZVHZXABRSA-N
MW433.42 g/mol
LogP3.89
Rot. Bonds7

About [2-[(E)-[(4-methoxybenzoyl)hydrazinylidene]methyl]-6-nitrophenyl] 4-methylbenzoate

[2-[(E)-[(4-methoxybenzoyl)hydrazinylidene]methyl]-6-nitrophenyl] 4-methylbenzoate (PubChem CID 126228071) has the molecular formula C23H19N3O6 and a molecular weight of 433.42 g/mol. Its IUPAC name is [2-[(E)-[(4-methoxybenzoyl)hydrazinylidene]methyl]-6-nitrophenyl] 4-methylbenzoate.

Molecular Properties

Compound Name[2-[(E)-[(4-methoxybenzoyl)hydrazinylidene]methyl]-6-nitrophenyl] 4-methylbenzoate
PubChem CID126228071
Molecular FormulaC23H19N3O6
Molecular Weight433.42 g/mol
Exact Mass433.13
IUPAC Name[2-[(E)-[(4-methoxybenzoyl)hydrazinylidene]methyl]-6-nitrophenyl] 4-methylbenzoate
SMILESCOc1ccc(C(=O)N/N=C/c2cccc([N+](=O)[O-])c2OC(=O)c2ccc(C)cc2)cc1
InChIInChI=1S/C23H19N3O6/c1-15-6-8-17(9-7-15)23(28)32-21-18(4-3-5-20(21)26(29)30)14-24-25-22(27)16-10-12-19(31-2)13-11-16/h3-14H,1-2H3,(H,25,27)/b24-14+
InChIKeyBGJZLJHXPVOCKD-ZVHZXABRSA-N
XLogP3.89
TPSA120.13 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500433.42
LogP ≤ 53.89
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-[(4-methylbenzoyl)amino]benzoyl]hydrazinylidene]methyl]-6-nitrophenyl] 4-methoxybenzoate
CID 126226376
[2-[(E)-[(4-methoxybenzoyl)hydrazinylidene]methyl]-6-nitrophenyl] 5-chloro-2-methoxybenzoate
CID 126228361
[2-[[(4-methylbenzoyl)hydrazinylidene]methyl]-6-nitrophenyl] 1,3-benzodioxole-5-carboxylate
CID 4016662
N-[(Z)-(2-hydroxy-3-nitrophenyl)methylideneamino]-4-methoxybenzamide
CID 137122813
[2-nitro-6-[(E)-[(4-nitrobenzoyl)hydrazinylidene]methyl]phenyl] 4-chlorobenzoate
CID 126232118
[2-[(E)-[(4-acetamidobenzoyl)hydrazinylidene]methyl]-6-nitrophenyl] 3,4,5-trimethoxybenzoate
CID 126228502
[2-nitro-6-[(E)-[[4-[(3,4,5-trimethoxybenzoyl)amino]benzoyl]hydrazinylidene]methyl]phenyl] 3-methylbenzoate
CID 126228381
[2-[(E)-[(2-hydroxybenzoyl)hydrazinylidene]methyl]-6-nitrophenyl] 3-methoxybenzoate
CID 126228886
[2-[(E)-[(4-benzamidobenzoyl)hydrazinylidene]methyl]-6-nitrophenyl] 4-bromobenzoate
CID 126230437
[2-[(E)-[(4-benzamidobenzoyl)hydrazinylidene]methyl]-6-nitrophenyl] (E)-3-(4-methoxyphenyl)prop-2-enoate
CID 126225684
[2-[[(4-methoxybenzoyl)hydrazinylidene]methyl]phenyl] 4-nitrobenzoate
CID 1100671
[2-nitro-6-[(E)-[(4-nitrobenzoyl)hydrazinylidene]methyl]phenyl] 5-chloro-2-methoxybenzoate
CID 126233112

Frequently Asked Questions

What is the IUPAC name of [2-[(E)-[(4-methoxybenzoyl)hydrazinylidene]methyl]-6-nitrophenyl] 4-methylbenzoate?
The IUPAC name of [2-[(E)-[(4-methoxybenzoyl)hydrazinylidene]methyl]-6-nitrophenyl] 4-methylbenzoate (CID 126228071) is [2-[(E)-[(4-methoxybenzoyl)hydrazinylidene]methyl]-6-nitrophenyl] 4-methylbenzoate.
What is the SMILES notation for [2-[(E)-[(4-methoxybenzoyl)hydrazinylidene]methyl]-6-nitrophenyl] 4-methylbenzoate?
The canonical SMILES for [2-[(E)-[(4-methoxybenzoyl)hydrazinylidene]methyl]-6-nitrophenyl] 4-methylbenzoate is COc1ccc(C(=O)N/N=C/c2cccc([N+](=O)[O-])c2OC(=O)c2ccc(C)cc2)cc1.
What is the InChIKey of [2-[(E)-[(4-methoxybenzoyl)hydrazinylidene]methyl]-6-nitrophenyl] 4-methylbenzoate?
The InChIKey is BGJZLJHXPVOCKD-ZVHZXABRSA-N. The full InChI is InChI=1S/C23H19N3O6/c1-15-6-8-17(9-7-15)23(28)32-21-18(4-3-5-20(21)26(29)30)14-24-25-22(27)16-10-12-19(31-2)13-11-16/h3-14H,1-2H3,(H,25,27)/b24-14+.
What are the key properties of [2-[(E)-[(4-methoxybenzoyl)hydrazinylidene]methyl]-6-nitrophenyl] 4-methylbenzoate?
[2-[(E)-[(4-methoxybenzoyl)hydrazinylidene]methyl]-6-nitrophenyl] 4-methylbenzoate has a molecular weight of 433.42 g/mol, XLogP of 3.89, 7 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [2-[(E)-[(4-methoxybenzoyl)hydrazinylidene]methyl]-6-nitrophenyl] 4-methylbenzoate is sourced from PubChem (CID 126228071), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).