[4-[(E)-(pyridine-4-carbonylhydrazinylidene)methyl]phenyl] furan-2-carboxylate

C18H13N3O4 — CID 5340607

IUPAC[4-[(E)-(pyridine-4-carbonylhydrazinylidene)methyl]phenyl] furan-2-carboxylate
SMILESO=C(N/N=C/c1ccc(OC(=O)c2ccco2)cc1)c1ccncc1
InChIInChI=1S/C18H13N3O4/c22-17(14-7-9-19-10-8-14)21-20-12-13-3-5-15(6-4-13)25-18(23)16-2-1-11-24-16/h1-12H,(H,21,22)/b20-12+
InChIKeyKHRDTAFEKWFWTA-UDWIEESQSA-N
MW335.32 g/mol
LogP2.66
Rot. Bonds5

About [4-[(E)-(pyridine-4-carbonylhydrazinylidene)methyl]phenyl] furan-2-carboxylate

[4-[(E)-(pyridine-4-carbonylhydrazinylidene)methyl]phenyl] furan-2-carboxylate (PubChem CID 5340607) has the molecular formula C18H13N3O4 and a molecular weight of 335.32 g/mol. Its IUPAC name is [4-[(E)-(pyridine-4-carbonylhydrazinylidene)methyl]phenyl] furan-2-carboxylate.

Molecular Properties

Compound Name[4-[(E)-(pyridine-4-carbonylhydrazinylidene)methyl]phenyl] furan-2-carboxylate
PubChem CID5340607
Molecular FormulaC18H13N3O4
Molecular Weight335.32 g/mol
Exact Mass335.09
IUPAC Name[4-[(E)-(pyridine-4-carbonylhydrazinylidene)methyl]phenyl] furan-2-carboxylate
SMILESO=C(N/N=C/c1ccc(OC(=O)c2ccco2)cc1)c1ccncc1
InChIInChI=1S/C18H13N3O4/c22-17(14-7-9-19-10-8-14)21-20-12-13-3-5-15(6-4-13)25-18(23)16-2-1-11-24-16/h1-12H,(H,21,22)/b20-12+
InChIKeyKHRDTAFEKWFWTA-UDWIEESQSA-N
XLogP2.66
TPSA93.79 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500335.32
LogP ≤ 52.66
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 [4-[(E)-(pyridine-4-carbonylhydrazinylidene)methyl]phenyl] furan-2-carboxylate?
The IUPAC name of [4-[(E)-(pyridine-4-carbonylhydrazinylidene)methyl]phenyl] furan-2-carboxylate (CID 5340607) is [4-[(E)-(pyridine-4-carbonylhydrazinylidene)methyl]phenyl] furan-2-carboxylate.
What is the SMILES notation for [4-[(E)-(pyridine-4-carbonylhydrazinylidene)methyl]phenyl] furan-2-carboxylate?
The canonical SMILES for [4-[(E)-(pyridine-4-carbonylhydrazinylidene)methyl]phenyl] furan-2-carboxylate is O=C(N/N=C/c1ccc(OC(=O)c2ccco2)cc1)c1ccncc1.
What is the InChIKey of [4-[(E)-(pyridine-4-carbonylhydrazinylidene)methyl]phenyl] furan-2-carboxylate?
The InChIKey is KHRDTAFEKWFWTA-UDWIEESQSA-N. The full InChI is InChI=1S/C18H13N3O4/c22-17(14-7-9-19-10-8-14)21-20-12-13-3-5-15(6-4-13)25-18(23)16-2-1-11-24-16/h1-12H,(H,21,22)/b20-12+.
What are the key properties of [4-[(E)-(pyridine-4-carbonylhydrazinylidene)methyl]phenyl] furan-2-carboxylate?
[4-[(E)-(pyridine-4-carbonylhydrazinylidene)methyl]phenyl] furan-2-carboxylate has a molecular weight of 335.32 g/mol, XLogP of 2.66, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[(E)-(pyridine-4-carbonylhydrazinylidene)methyl]phenyl] furan-2-carboxylate is sourced from PubChem (CID 5340607), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).