[2-ethoxy-4-[(Z)-[(6-methylpyridine-3-carbonyl)hydrazinylidene]methyl]phenyl] 4-fluorobenzoate

C23H20FN3O4 — CID 5497759

IUPAC[2-ethoxy-4-[(Z)-[(6-methylpyridine-3-carbonyl)hydrazinylidene]methyl]phenyl] 4-fluorobenzoate
SMILESCCOc1cc(/C=N\NC(=O)c2ccc(C)nc2)ccc1OC(=O)c1ccc(F)cc1
InChIInChI=1S/C23H20FN3O4/c1-3-30-21-12-16(13-26-27-22(28)18-6-4-15(2)25-14-18)5-11-20(21)31-23(29)17-7-9-19(24)10-8-17/h4-14H,3H2,1-2H3,(H,27,28)/b26-13-
InChIKeyYVYYUVDPHWQJKQ-ZMFRSBBQSA-N
MW421.43 g/mol
LogP3.91
Rot. Bonds7

About [2-ethoxy-4-[(Z)-[(6-methylpyridine-3-carbonyl)hydrazinylidene]methyl]phenyl] 4-fluorobenzoate

[2-ethoxy-4-[(Z)-[(6-methylpyridine-3-carbonyl)hydrazinylidene]methyl]phenyl] 4-fluorobenzoate (PubChem CID 5497759) has the molecular formula C23H20FN3O4 and a molecular weight of 421.43 g/mol. Its IUPAC name is [2-ethoxy-4-[(Z)-[(6-methylpyridine-3-carbonyl)hydrazinylidene]methyl]phenyl] 4-fluorobenzoate.

Molecular Properties

Compound Name[2-ethoxy-4-[(Z)-[(6-methylpyridine-3-carbonyl)hydrazinylidene]methyl]phenyl] 4-fluorobenzoate
PubChem CID5497759
Molecular FormulaC23H20FN3O4
Molecular Weight421.43 g/mol
Exact Mass421.14
IUPAC Name[2-ethoxy-4-[(Z)-[(6-methylpyridine-3-carbonyl)hydrazinylidene]methyl]phenyl] 4-fluorobenzoate
SMILESCCOc1cc(/C=N\NC(=O)c2ccc(C)nc2)ccc1OC(=O)c1ccc(F)cc1
InChIInChI=1S/C23H20FN3O4/c1-3-30-21-12-16(13-26-27-22(28)18-6-4-15(2)25-14-18)5-11-20(21)31-23(29)17-7-9-19(24)10-8-17/h4-14H,3H2,1-2H3,(H,27,28)/b26-13-
InChIKeyYVYYUVDPHWQJKQ-ZMFRSBBQSA-N
XLogP3.91
TPSA89.88 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500421.43
LogP ≤ 53.91
H-Bond Donors ≤ 51
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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Frequently Asked Questions

What is the IUPAC name of [2-ethoxy-4-[(Z)-[(6-methylpyridine-3-carbonyl)hydrazinylidene]methyl]phenyl] 4-fluorobenzoate?
The IUPAC name of [2-ethoxy-4-[(Z)-[(6-methylpyridine-3-carbonyl)hydrazinylidene]methyl]phenyl] 4-fluorobenzoate (CID 5497759) is [2-ethoxy-4-[(Z)-[(6-methylpyridine-3-carbonyl)hydrazinylidene]methyl]phenyl] 4-fluorobenzoate.
What is the SMILES notation for [2-ethoxy-4-[(Z)-[(6-methylpyridine-3-carbonyl)hydrazinylidene]methyl]phenyl] 4-fluorobenzoate?
The canonical SMILES for [2-ethoxy-4-[(Z)-[(6-methylpyridine-3-carbonyl)hydrazinylidene]methyl]phenyl] 4-fluorobenzoate is CCOc1cc(/C=N\NC(=O)c2ccc(C)nc2)ccc1OC(=O)c1ccc(F)cc1.
What is the InChIKey of [2-ethoxy-4-[(Z)-[(6-methylpyridine-3-carbonyl)hydrazinylidene]methyl]phenyl] 4-fluorobenzoate?
The InChIKey is YVYYUVDPHWQJKQ-ZMFRSBBQSA-N. The full InChI is InChI=1S/C23H20FN3O4/c1-3-30-21-12-16(13-26-27-22(28)18-6-4-15(2)25-14-18)5-11-20(21)31-23(29)17-7-9-19(24)10-8-17/h4-14H,3H2,1-2H3,(H,27,28)/b26-13-.
What are the key properties of [2-ethoxy-4-[(Z)-[(6-methylpyridine-3-carbonyl)hydrazinylidene]methyl]phenyl] 4-fluorobenzoate?
[2-ethoxy-4-[(Z)-[(6-methylpyridine-3-carbonyl)hydrazinylidene]methyl]phenyl] 4-fluorobenzoate has a molecular weight of 421.43 g/mol, XLogP of 3.91, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [2-ethoxy-4-[(Z)-[(6-methylpyridine-3-carbonyl)hydrazinylidene]methyl]phenyl] 4-fluorobenzoate is sourced from PubChem (CID 5497759), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).