[3-[[[2-(4-methylphenoxy)acetyl]hydrazinylidene]methyl]phenyl] 4-nitrobenzoate

C23H19N3O6 — CID 1238281

IUPAC[3-[[[2-(4-methylphenoxy)acetyl]hydrazinylidene]methyl]phenyl] 4-nitrobenzoate
SMILESCc1ccc(OCC(=O)NN=Cc2cccc(OC(=O)c3ccc([N+](=O)[O-])cc3)c2)cc1
InChIInChI=1S/C23H19N3O6/c1-16-5-11-20(12-6-16)31-15-22(27)25-24-14-17-3-2-4-21(13-17)32-23(28)18-7-9-19(10-8-18)26(29)30/h2-14H,15H2,1H3,(H,25,27)
InChIKeyNMCKJLLNQMECIS-UHFFFAOYSA-N
MW433.42 g/mol
LogP3.65
Rot. Bonds8

About [3-[[[2-(4-methylphenoxy)acetyl]hydrazinylidene]methyl]phenyl] 4-nitrobenzoate

[3-[[[2-(4-methylphenoxy)acetyl]hydrazinylidene]methyl]phenyl] 4-nitrobenzoate (PubChem CID 1238281) has the molecular formula C23H19N3O6 and a molecular weight of 433.42 g/mol. Its IUPAC name is [3-[[[2-(4-methylphenoxy)acetyl]hydrazinylidene]methyl]phenyl] 4-nitrobenzoate.

Molecular Properties

Compound Name[3-[[[2-(4-methylphenoxy)acetyl]hydrazinylidene]methyl]phenyl] 4-nitrobenzoate
PubChem CID1238281
Molecular FormulaC23H19N3O6
Molecular Weight433.42 g/mol
Exact Mass433.13
IUPAC Name[3-[[[2-(4-methylphenoxy)acetyl]hydrazinylidene]methyl]phenyl] 4-nitrobenzoate
SMILESCc1ccc(OCC(=O)NN=Cc2cccc(OC(=O)c3ccc([N+](=O)[O-])cc3)c2)cc1
InChIInChI=1S/C23H19N3O6/c1-16-5-11-20(12-6-16)31-15-22(27)25-24-14-17-3-2-4-21(13-17)32-23(28)18-7-9-19(10-8-18)26(29)30/h2-14H,15H2,1H3,(H,25,27)
InChIKeyNMCKJLLNQMECIS-UHFFFAOYSA-N
XLogP3.65
TPSA120.13 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500433.42
LogP ≤ 53.65
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

[3-[(Z)-[[2-(4-nitrophenoxy)acetyl]hydrazinylidene]methyl]phenyl] 4-chlorobenzoate
CID 6069123
[3-[[[2-(4-methylanilino)acetyl]hydrazinylidene]methyl]phenyl] 4-nitrobenzoate
CID 3309363
[3-[[[2-(3-chlorophenoxy)acetyl]hydrazinylidene]methyl]phenyl] 4-nitrobenzoate
CID 1246148
[4-[[[2-(3-methylphenoxy)acetyl]hydrazinylidene]methyl]phenyl] 4-nitrobenzoate
CID 1270719
[3-[(E)-[[2-(2-bromo-4,6-dimethylphenoxy)acetyl]hydrazinylidene]methyl]phenyl] 4-nitrobenzoate
CID 94842182
2-(4-methylphenoxy)-N-[(Z)-(3-nitrophenyl)methylideneamino]acetamide
CID 5404935
[2-methoxy-4-[(Z)-[[2-(4-nitrophenoxy)acetyl]hydrazinylidene]methyl]phenyl] 4-methylbenzoate
CID 6078682
[3-[[[2-(2,4,6-tribromophenoxy)acetyl]hydrazinylidene]methyl]phenyl] 4-nitrobenzoate
CID 2852890
[3-[(E)-[[2-(3-methylanilino)acetyl]hydrazinylidene]methyl]phenyl] 4-nitrobenzoate
CID 46502590
[3-[[[2-(4-fluorophenoxy)acetyl]hydrazinylidene]methyl]phenyl] 4-methoxybenzoate
CID 3870967
propyl 4-[2-[2-[(3-nitrophenyl)methylidene]hydrazinyl]-2-oxoethoxy]benzoate
CID 4927284
[4-[[[2-(4-nitrophenoxy)acetyl]hydrazinylidene]methyl]phenyl] 3-chlorobenzoate
CID 4152230

Frequently Asked Questions

What is the IUPAC name of [3-[[[2-(4-methylphenoxy)acetyl]hydrazinylidene]methyl]phenyl] 4-nitrobenzoate?
The IUPAC name of [3-[[[2-(4-methylphenoxy)acetyl]hydrazinylidene]methyl]phenyl] 4-nitrobenzoate (CID 1238281) is [3-[[[2-(4-methylphenoxy)acetyl]hydrazinylidene]methyl]phenyl] 4-nitrobenzoate.
What is the SMILES notation for [3-[[[2-(4-methylphenoxy)acetyl]hydrazinylidene]methyl]phenyl] 4-nitrobenzoate?
The canonical SMILES for [3-[[[2-(4-methylphenoxy)acetyl]hydrazinylidene]methyl]phenyl] 4-nitrobenzoate is Cc1ccc(OCC(=O)NN=Cc2cccc(OC(=O)c3ccc([N+](=O)[O-])cc3)c2)cc1.
What is the InChIKey of [3-[[[2-(4-methylphenoxy)acetyl]hydrazinylidene]methyl]phenyl] 4-nitrobenzoate?
The InChIKey is NMCKJLLNQMECIS-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H19N3O6/c1-16-5-11-20(12-6-16)31-15-22(27)25-24-14-17-3-2-4-21(13-17)32-23(28)18-7-9-19(10-8-18)26(29)30/h2-14H,15H2,1H3,(H,25,27).
What are the key properties of [3-[[[2-(4-methylphenoxy)acetyl]hydrazinylidene]methyl]phenyl] 4-nitrobenzoate?
[3-[[[2-(4-methylphenoxy)acetyl]hydrazinylidene]methyl]phenyl] 4-nitrobenzoate has a molecular weight of 433.42 g/mol, XLogP of 3.65, 8 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [3-[[[2-(4-methylphenoxy)acetyl]hydrazinylidene]methyl]phenyl] 4-nitrobenzoate is sourced from PubChem (CID 1238281), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).