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

C23H20N4O5 — CID 46502590

IUPAC[3-[(E)-[[2-(3-methylanilino)acetyl]hydrazinylidene]methyl]phenyl] 4-nitrobenzoate
SMILESCc1cccc(NCC(=O)N/N=C/c2cccc(OC(=O)c3ccc([N+](=O)[O-])cc3)c2)c1
InChIInChI=1S/C23H20N4O5/c1-16-4-2-6-19(12-16)24-15-22(28)26-25-14-17-5-3-7-21(13-17)32-23(29)18-8-10-20(11-9-18)27(30)31/h2-14,24H,15H2,1H3,(H,26,28)/b25-14+
InChIKeyABWAOMKDRNENKI-AFUMVMLFSA-N
MW432.44 g/mol
LogP3.68
Rot. Bonds8

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

[3-[(E)-[[2-(3-methylanilino)acetyl]hydrazinylidene]methyl]phenyl] 4-nitrobenzoate (PubChem CID 46502590) has the molecular formula C23H20N4O5 and a molecular weight of 432.44 g/mol. Its IUPAC name is [3-[(E)-[[2-(3-methylanilino)acetyl]hydrazinylidene]methyl]phenyl] 4-nitrobenzoate.

Molecular Properties

Compound Name[3-[(E)-[[2-(3-methylanilino)acetyl]hydrazinylidene]methyl]phenyl] 4-nitrobenzoate
PubChem CID46502590
Molecular FormulaC23H20N4O5
Molecular Weight432.44 g/mol
Exact Mass432.14
IUPAC Name[3-[(E)-[[2-(3-methylanilino)acetyl]hydrazinylidene]methyl]phenyl] 4-nitrobenzoate
SMILESCc1cccc(NCC(=O)N/N=C/c2cccc(OC(=O)c3ccc([N+](=O)[O-])cc3)c2)c1
InChIInChI=1S/C23H20N4O5/c1-16-4-2-6-19(12-16)24-15-22(28)26-25-14-17-5-3-7-21(13-17)32-23(29)18-8-10-20(11-9-18)27(30)31/h2-14,24H,15H2,1H3,(H,26,28)/b25-14+
InChIKeyABWAOMKDRNENKI-AFUMVMLFSA-N
XLogP3.68
TPSA122.93 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500432.44
LogP ≤ 53.68
H-Bond Donors ≤ 52
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-[[[2-(4-methylanilino)acetyl]hydrazinylidene]methyl]phenyl] 4-nitrobenzoate
CID 3309363
[3-[[[2-(4-methylphenoxy)acetyl]hydrazinylidene]methyl]phenyl] 4-nitrobenzoate
CID 1238281
[3-[(E)-[[2-(2-bromo-4,6-dimethylphenoxy)acetyl]hydrazinylidene]methyl]phenyl] 4-nitrobenzoate
CID 94842182
[4-[[[2-(3-methylphenoxy)acetyl]hydrazinylidene]methyl]phenyl] 4-nitrobenzoate
CID 1270719
2-(3-methylanilino)-N-[(3-phenoxyphenyl)methylideneamino]acetamide
CID 4537555
methyl 4-[[[2-(3-methylanilino)acetyl]hydrazinylidene]methyl]benzoate
CID 825894
[3-[[[2-(2,4,6-tribromophenoxy)acetyl]hydrazinylidene]methyl]phenyl] 4-nitrobenzoate
CID 2852890
[3-[(Z)-[[2-(4-nitrophenoxy)acetyl]hydrazinylidene]methyl]phenyl] 4-chlorobenzoate
CID 6069123
[3-[[[2-(3-chlorophenoxy)acetyl]hydrazinylidene]methyl]phenyl] 4-nitrobenzoate
CID 1246148
[2-methoxy-4-[(Z)-[[2-(naphthalen-2-ylamino)acetyl]hydrazinylidene]methyl]phenyl] 4-nitrobenzoate
CID 6282018
[3-[[(3-bromobenzoyl)hydrazinylidene]methyl]phenyl] 4-nitrobenzoate
CID 71951586
2-[(E)-[[2-(3-methylanilino)acetyl]hydrazinylidene]methyl]-4-nitrophenolate
CID 7290533

Frequently Asked Questions

What is the IUPAC name of [3-[(E)-[[2-(3-methylanilino)acetyl]hydrazinylidene]methyl]phenyl] 4-nitrobenzoate?
The IUPAC name of [3-[(E)-[[2-(3-methylanilino)acetyl]hydrazinylidene]methyl]phenyl] 4-nitrobenzoate (CID 46502590) is [3-[(E)-[[2-(3-methylanilino)acetyl]hydrazinylidene]methyl]phenyl] 4-nitrobenzoate.
What is the SMILES notation for [3-[(E)-[[2-(3-methylanilino)acetyl]hydrazinylidene]methyl]phenyl] 4-nitrobenzoate?
The canonical SMILES for [3-[(E)-[[2-(3-methylanilino)acetyl]hydrazinylidene]methyl]phenyl] 4-nitrobenzoate is Cc1cccc(NCC(=O)N/N=C/c2cccc(OC(=O)c3ccc([N+](=O)[O-])cc3)c2)c1.
What is the InChIKey of [3-[(E)-[[2-(3-methylanilino)acetyl]hydrazinylidene]methyl]phenyl] 4-nitrobenzoate?
The InChIKey is ABWAOMKDRNENKI-AFUMVMLFSA-N. The full InChI is InChI=1S/C23H20N4O5/c1-16-4-2-6-19(12-16)24-15-22(28)26-25-14-17-5-3-7-21(13-17)32-23(29)18-8-10-20(11-9-18)27(30)31/h2-14,24H,15H2,1H3,(H,26,28)/b25-14+.
What are the key properties of [3-[(E)-[[2-(3-methylanilino)acetyl]hydrazinylidene]methyl]phenyl] 4-nitrobenzoate?
[3-[(E)-[[2-(3-methylanilino)acetyl]hydrazinylidene]methyl]phenyl] 4-nitrobenzoate has a molecular weight of 432.44 g/mol, XLogP of 3.68, 8 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [3-[(E)-[[2-(3-methylanilino)acetyl]hydrazinylidene]methyl]phenyl] 4-nitrobenzoate is sourced from PubChem (CID 46502590), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).