[2-ethoxy-4-[[[2-[(3-fluorobenzoyl)amino]acetyl]hydrazinylidene]methyl]phenyl] benzoate

C25H22FN3O5 — CID 3650653

IUPAC[2-ethoxy-4-[[[2-[(3-fluorobenzoyl)amino]acetyl]hydrazinylidene]methyl]phenyl] benzoate
SMILESCCOc1cc(C=NNC(=O)CNC(=O)c2cccc(F)c2)ccc1OC(=O)c1ccccc1
InChIInChI=1S/C25H22FN3O5/c1-2-33-22-13-17(11-12-21(22)34-25(32)18-7-4-3-5-8-18)15-28-29-23(30)16-27-24(31)19-9-6-10-20(26)14-19/h3-15H,2,16H2,1H3,(H,27,31)(H,29,30)
InChIKeyNNHAJNZZNPXYCY-UHFFFAOYSA-N
MW463.47 g/mol
LogP3.32
Rot. Bonds9

About [2-ethoxy-4-[[[2-[(3-fluorobenzoyl)amino]acetyl]hydrazinylidene]methyl]phenyl] benzoate

[2-ethoxy-4-[[[2-[(3-fluorobenzoyl)amino]acetyl]hydrazinylidene]methyl]phenyl] benzoate (PubChem CID 3650653) has the molecular formula C25H22FN3O5 and a molecular weight of 463.47 g/mol. Its IUPAC name is [2-ethoxy-4-[[[2-[(3-fluorobenzoyl)amino]acetyl]hydrazinylidene]methyl]phenyl] benzoate.

Molecular Properties

Compound Name[2-ethoxy-4-[[[2-[(3-fluorobenzoyl)amino]acetyl]hydrazinylidene]methyl]phenyl] benzoate
PubChem CID3650653
Molecular FormulaC25H22FN3O5
Molecular Weight463.47 g/mol
Exact Mass463.15
IUPAC Name[2-ethoxy-4-[[[2-[(3-fluorobenzoyl)amino]acetyl]hydrazinylidene]methyl]phenyl] benzoate
SMILESCCOc1cc(C=NNC(=O)CNC(=O)c2cccc(F)c2)ccc1OC(=O)c1ccccc1
InChIInChI=1S/C25H22FN3O5/c1-2-33-22-13-17(11-12-21(22)34-25(32)18-7-4-3-5-8-18)15-28-29-23(30)16-27-24(31)19-9-6-10-20(26)14-19/h3-15H,2,16H2,1H3,(H,27,31)(H,29,30)
InChIKeyNNHAJNZZNPXYCY-UHFFFAOYSA-N
XLogP3.32
TPSA106.09 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500463.47
LogP ≤ 53.32
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-ethoxy-4-[[[2-(naphthalene-1-carbonylamino)acetyl]hydrazinylidene]methyl]phenyl] benzoate
CID 4651543
[4-[(E)-[[2-[(4-ethoxybenzoyl)amino]acetyl]hydrazinylidene]methyl]-2-methoxyphenyl] benzoate
CID 51061224
[2-ethoxy-4-[[[2-(tetradecanoylamino)acetyl]hydrazinylidene]methyl]phenyl] benzoate
CID 3667299
[4-[[[2-[(3-fluorobenzoyl)amino]acetyl]hydrazinylidene]methyl]-2-methoxyphenyl] 4-nitrobenzoate
CID 4039149
[2-ethoxy-4-[(octadecanoylhydrazinylidene)methyl]phenyl] benzoate
CID 5020169
[4-[[(3,4-dimethoxybenzoyl)hydrazinylidene]methyl]-2-ethoxyphenyl] benzoate
CID 4255849
[2-ethoxy-4-[(Z)-[[2-(naphthalen-2-ylamino)acetyl]hydrazinylidene]methyl]phenyl] benzoate
CID 6142763
[2-ethoxy-4-[[(4-methylbenzoyl)hydrazinylidene]methyl]phenyl] benzoate
CID 4105053
N-[2-[(2Z)-2-[(3-ethoxy-4-hydroxy-5-nitrophenyl)methylidene]hydrazinyl]-2-oxoethyl]-3-fluorobenzamide
CID 135682532
[2-ethoxy-4-[[[2-[(4-fluorobenzoyl)amino]acetyl]hydrazinylidene]methyl]phenyl] 2,4-dichlorobenzoate
CID 3459924
[2-ethoxy-4-[(naphthalene-1-carbonylhydrazinylidene)methyl]phenyl] benzoate
CID 3513303
[4-[(Z)-[[2-[(2-iodobenzoyl)amino]acetyl]hydrazinylidene]methyl]-2-methoxyphenyl] benzoate
CID 124632208

Frequently Asked Questions

What is the IUPAC name of [2-ethoxy-4-[[[2-[(3-fluorobenzoyl)amino]acetyl]hydrazinylidene]methyl]phenyl] benzoate?
The IUPAC name of [2-ethoxy-4-[[[2-[(3-fluorobenzoyl)amino]acetyl]hydrazinylidene]methyl]phenyl] benzoate (CID 3650653) is [2-ethoxy-4-[[[2-[(3-fluorobenzoyl)amino]acetyl]hydrazinylidene]methyl]phenyl] benzoate.
What is the SMILES notation for [2-ethoxy-4-[[[2-[(3-fluorobenzoyl)amino]acetyl]hydrazinylidene]methyl]phenyl] benzoate?
The canonical SMILES for [2-ethoxy-4-[[[2-[(3-fluorobenzoyl)amino]acetyl]hydrazinylidene]methyl]phenyl] benzoate is CCOc1cc(C=NNC(=O)CNC(=O)c2cccc(F)c2)ccc1OC(=O)c1ccccc1.
What is the InChIKey of [2-ethoxy-4-[[[2-[(3-fluorobenzoyl)amino]acetyl]hydrazinylidene]methyl]phenyl] benzoate?
The InChIKey is NNHAJNZZNPXYCY-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H22FN3O5/c1-2-33-22-13-17(11-12-21(22)34-25(32)18-7-4-3-5-8-18)15-28-29-23(30)16-27-24(31)19-9-6-10-20(26)14-19/h3-15H,2,16H2,1H3,(H,27,31)(H,29,30).
What are the key properties of [2-ethoxy-4-[[[2-[(3-fluorobenzoyl)amino]acetyl]hydrazinylidene]methyl]phenyl] benzoate?
[2-ethoxy-4-[[[2-[(3-fluorobenzoyl)amino]acetyl]hydrazinylidene]methyl]phenyl] benzoate has a molecular weight of 463.47 g/mol, XLogP of 3.32, 9 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [2-ethoxy-4-[[[2-[(3-fluorobenzoyl)amino]acetyl]hydrazinylidene]methyl]phenyl] benzoate is sourced from PubChem (CID 3650653), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).