[2-methoxy-4-[(E)-(pyridine-4-carbonylhydrazinylidene)methyl]phenyl] 3-fluorobenzoate

C21H16FN3O4 — CID 5340311

IUPAC[2-methoxy-4-[(E)-(pyridine-4-carbonylhydrazinylidene)methyl]phenyl] 3-fluorobenzoate
SMILESCOc1cc(/C=N/NC(=O)c2ccncc2)ccc1OC(=O)c1cccc(F)c1
InChIInChI=1S/C21H16FN3O4/c1-28-19-11-14(13-24-25-20(26)15-7-9-23-10-8-15)5-6-18(19)29-21(27)16-3-2-4-17(22)12-16/h2-13H,1H3,(H,25,26)/b24-13+
InChIKeyXQLKRSUGCRSVGL-ZMOGYAJESA-N
MW393.37 g/mol
LogP3.21
Rot. Bonds6

About [2-methoxy-4-[(E)-(pyridine-4-carbonylhydrazinylidene)methyl]phenyl] 3-fluorobenzoate

[2-methoxy-4-[(E)-(pyridine-4-carbonylhydrazinylidene)methyl]phenyl] 3-fluorobenzoate (PubChem CID 5340311) has the molecular formula C21H16FN3O4 and a molecular weight of 393.37 g/mol. Its IUPAC name is [2-methoxy-4-[(E)-(pyridine-4-carbonylhydrazinylidene)methyl]phenyl] 3-fluorobenzoate.

Molecular Properties

Compound Name[2-methoxy-4-[(E)-(pyridine-4-carbonylhydrazinylidene)methyl]phenyl] 3-fluorobenzoate
PubChem CID5340311
Molecular FormulaC21H16FN3O4
Molecular Weight393.37 g/mol
Exact Mass393.11
IUPAC Name[2-methoxy-4-[(E)-(pyridine-4-carbonylhydrazinylidene)methyl]phenyl] 3-fluorobenzoate
SMILESCOc1cc(/C=N/NC(=O)c2ccncc2)ccc1OC(=O)c1cccc(F)c1
InChIInChI=1S/C21H16FN3O4/c1-28-19-11-14(13-24-25-20(26)15-7-9-23-10-8-15)5-6-18(19)29-21(27)16-3-2-4-17(22)12-16/h2-13H,1H3,(H,25,26)/b24-13+
InChIKeyXQLKRSUGCRSVGL-ZMOGYAJESA-N
XLogP3.21
TPSA89.88 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500393.37
LogP ≤ 53.21
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-methoxy-4-[(E)-(pyridine-4-carbonylhydrazinylidene)methyl]phenyl] 3-fluorobenzoate?
The IUPAC name of [2-methoxy-4-[(E)-(pyridine-4-carbonylhydrazinylidene)methyl]phenyl] 3-fluorobenzoate (CID 5340311) is [2-methoxy-4-[(E)-(pyridine-4-carbonylhydrazinylidene)methyl]phenyl] 3-fluorobenzoate.
What is the SMILES notation for [2-methoxy-4-[(E)-(pyridine-4-carbonylhydrazinylidene)methyl]phenyl] 3-fluorobenzoate?
The canonical SMILES for [2-methoxy-4-[(E)-(pyridine-4-carbonylhydrazinylidene)methyl]phenyl] 3-fluorobenzoate is COc1cc(/C=N/NC(=O)c2ccncc2)ccc1OC(=O)c1cccc(F)c1.
What is the InChIKey of [2-methoxy-4-[(E)-(pyridine-4-carbonylhydrazinylidene)methyl]phenyl] 3-fluorobenzoate?
The InChIKey is XQLKRSUGCRSVGL-ZMOGYAJESA-N. The full InChI is InChI=1S/C21H16FN3O4/c1-28-19-11-14(13-24-25-20(26)15-7-9-23-10-8-15)5-6-18(19)29-21(27)16-3-2-4-17(22)12-16/h2-13H,1H3,(H,25,26)/b24-13+.
What are the key properties of [2-methoxy-4-[(E)-(pyridine-4-carbonylhydrazinylidene)methyl]phenyl] 3-fluorobenzoate?
[2-methoxy-4-[(E)-(pyridine-4-carbonylhydrazinylidene)methyl]phenyl] 3-fluorobenzoate has a molecular weight of 393.37 g/mol, XLogP of 3.21, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [2-methoxy-4-[(E)-(pyridine-4-carbonylhydrazinylidene)methyl]phenyl] 3-fluorobenzoate is sourced from PubChem (CID 5340311), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).