[4-[[[2-(2-methoxyanilino)acetyl]hydrazinylidene]methyl]phenyl] 3-fluorobenzoate

C23H20FN3O4 — CID 1118922

IUPAC[4-[[[2-(2-methoxyanilino)acetyl]hydrazinylidene]methyl]phenyl] 3-fluorobenzoate
SMILESCOc1ccccc1NCC(=O)NN=Cc1ccc(OC(=O)c2cccc(F)c2)cc1
InChIInChI=1S/C23H20FN3O4/c1-30-21-8-3-2-7-20(21)25-15-22(28)27-26-14-16-9-11-19(12-10-16)31-23(29)17-5-4-6-18(24)13-17/h2-14,25H,15H2,1H3,(H,27,28)
InChIKeyWGJLJQYEGFYFJZ-UHFFFAOYSA-N
MW421.43 g/mol
LogP3.62
Rot. Bonds8

About [4-[[[2-(2-methoxyanilino)acetyl]hydrazinylidene]methyl]phenyl] 3-fluorobenzoate

[4-[[[2-(2-methoxyanilino)acetyl]hydrazinylidene]methyl]phenyl] 3-fluorobenzoate (PubChem CID 1118922) has the molecular formula C23H20FN3O4 and a molecular weight of 421.43 g/mol. Its IUPAC name is [4-[[[2-(2-methoxyanilino)acetyl]hydrazinylidene]methyl]phenyl] 3-fluorobenzoate.

Molecular Properties

Compound Name[4-[[[2-(2-methoxyanilino)acetyl]hydrazinylidene]methyl]phenyl] 3-fluorobenzoate
PubChem CID1118922
Molecular FormulaC23H20FN3O4
Molecular Weight421.43 g/mol
Exact Mass421.14
IUPAC Name[4-[[[2-(2-methoxyanilino)acetyl]hydrazinylidene]methyl]phenyl] 3-fluorobenzoate
SMILESCOc1ccccc1NCC(=O)NN=Cc1ccc(OC(=O)c2cccc(F)c2)cc1
InChIInChI=1S/C23H20FN3O4/c1-30-21-8-3-2-7-20(21)25-15-22(28)27-26-14-16-9-11-19(12-10-16)31-23(29)17-5-4-6-18(24)13-17/h2-14,25H,15H2,1H3,(H,27,28)
InChIKeyWGJLJQYEGFYFJZ-UHFFFAOYSA-N
XLogP3.62
TPSA89.02 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500421.43
LogP ≤ 53.62
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', '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-(2-methoxyanilino)-N-[(E)-(4-methoxyphenyl)methylideneamino]acetamide
CID 6910807
[4-[[[2-(2-methylphenoxy)acetyl]hydrazinylidene]methyl]phenyl] 3-fluorobenzoate
CID 1246997
[4-[[[2-(2-chlorophenoxy)acetyl]hydrazinylidene]methyl]phenyl] 3-fluorobenzoate
CID 1154108
N-[(Z)-(3-fluoro-4-methoxyphenyl)methylideneamino]-2-(2-methoxyanilino)acetamide
CID 8974942
N-[(Z)-(4-ethoxyphenyl)methylideneamino]-2-(2-methoxyanilino)acetamide
CID 5401700
N-[(4-ethoxyphenyl)methylideneamino]-2-(2-methoxyanilino)acetamide
CID 759194
[4-[[[2-[(4-chlorobenzoyl)amino]acetyl]hydrazinylidene]methyl]phenyl] 3-fluorobenzoate
CID 3424101
[4-[[[2-(4-fluorophenoxy)acetyl]hydrazinylidene]methyl]phenyl] 3,4-dimethoxybenzoate
CID 5016034
N-[(Z)-(2-fluorophenyl)methylideneamino]-2-(2-methoxyanilino)acetamide
CID 5404184
[4-[(Z)-[[2-(3,4-dimethoxyphenyl)acetyl]hydrazinylidene]methyl]-2-methoxyphenyl] 3-fluorobenzoate
CID 5447050
[4-[[[2-(2-methoxyphenoxy)acetyl]hydrazinylidene]methyl]phenyl] benzoate
CID 4249598
[2,6-dimethoxy-4-[(Z)-[[2-(2-methoxyanilino)acetyl]hydrazinylidene]methyl]phenyl] acetate
CID 7933428

Frequently Asked Questions

What is the IUPAC name of [4-[[[2-(2-methoxyanilino)acetyl]hydrazinylidene]methyl]phenyl] 3-fluorobenzoate?
The IUPAC name of [4-[[[2-(2-methoxyanilino)acetyl]hydrazinylidene]methyl]phenyl] 3-fluorobenzoate (CID 1118922) is [4-[[[2-(2-methoxyanilino)acetyl]hydrazinylidene]methyl]phenyl] 3-fluorobenzoate.
What is the SMILES notation for [4-[[[2-(2-methoxyanilino)acetyl]hydrazinylidene]methyl]phenyl] 3-fluorobenzoate?
The canonical SMILES for [4-[[[2-(2-methoxyanilino)acetyl]hydrazinylidene]methyl]phenyl] 3-fluorobenzoate is COc1ccccc1NCC(=O)NN=Cc1ccc(OC(=O)c2cccc(F)c2)cc1.
What is the InChIKey of [4-[[[2-(2-methoxyanilino)acetyl]hydrazinylidene]methyl]phenyl] 3-fluorobenzoate?
The InChIKey is WGJLJQYEGFYFJZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H20FN3O4/c1-30-21-8-3-2-7-20(21)25-15-22(28)27-26-14-16-9-11-19(12-10-16)31-23(29)17-5-4-6-18(24)13-17/h2-14,25H,15H2,1H3,(H,27,28).
What are the key properties of [4-[[[2-(2-methoxyanilino)acetyl]hydrazinylidene]methyl]phenyl] 3-fluorobenzoate?
[4-[[[2-(2-methoxyanilino)acetyl]hydrazinylidene]methyl]phenyl] 3-fluorobenzoate has a molecular weight of 421.43 g/mol, XLogP of 3.62, 8 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[[[2-(2-methoxyanilino)acetyl]hydrazinylidene]methyl]phenyl] 3-fluorobenzoate is sourced from PubChem (CID 1118922), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).