5-chloro-4-[(2E)-2-[[3-ethoxy-4-[(2-fluorophenyl)methoxy]phenyl]methylidene]hydrazinyl]-1H-pyridazin-6-one

C20H18ClFN4O3 — CID 110338947

IUPAC5-chloro-4-[(2E)-2-[[3-ethoxy-4-[(2-fluorophenyl)methoxy]phenyl]methylidene]hydrazinyl]-1H-pyridazin-6-one
SMILESCCOc1cc(/C=N/Nc2cn[nH]c(=O)c2Cl)ccc1OCc1ccccc1F
InChIInChI=1S/C20H18ClFN4O3/c1-2-28-18-9-13(10-23-25-16-11-24-26-20(27)19(16)21)7-8-17(18)29-12-14-5-3-4-6-15(14)22/h3-11H,2,12H2,1H3,(H2,25,26,27)/b23-10+
InChIKeyDFNIWYXOLJCROJ-AUEPDCJTSA-N
MW416.84 g/mol
LogP3.99
Rot. Bonds8

About 5-chloro-4-[(2E)-2-[[3-ethoxy-4-[(2-fluorophenyl)methoxy]phenyl]methylidene]hydrazinyl]-1H-pyridazin-6-one

5-chloro-4-[(2E)-2-[[3-ethoxy-4-[(2-fluorophenyl)methoxy]phenyl]methylidene]hydrazinyl]-1H-pyridazin-6-one (PubChem CID 110338947) has the molecular formula C20H18ClFN4O3 and a molecular weight of 416.84 g/mol. Its IUPAC name is 5-chloro-4-[(2E)-2-[[3-ethoxy-4-[(2-fluorophenyl)methoxy]phenyl]methylidene]hydrazinyl]-1H-pyridazin-6-one.

Molecular Properties

Compound Name5-chloro-4-[(2E)-2-[[3-ethoxy-4-[(2-fluorophenyl)methoxy]phenyl]methylidene]hydrazinyl]-1H-pyridazin-6-one
PubChem CID110338947
Molecular FormulaC20H18ClFN4O3
Molecular Weight416.84 g/mol
Exact Mass416.11
IUPAC Name5-chloro-4-[(2E)-2-[[3-ethoxy-4-[(2-fluorophenyl)methoxy]phenyl]methylidene]hydrazinyl]-1H-pyridazin-6-one
SMILESCCOc1cc(/C=N/Nc2cn[nH]c(=O)c2Cl)ccc1OCc1ccccc1F
InChIInChI=1S/C20H18ClFN4O3/c1-2-28-18-9-13(10-23-25-16-11-24-26-20(27)19(16)21)7-8-17(18)29-12-14-5-3-4-6-15(14)22/h3-11H,2,12H2,1H3,(H2,25,26,27)/b23-10+
InChIKeyDFNIWYXOLJCROJ-AUEPDCJTSA-N
XLogP3.99
TPSA88.60 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500416.84
LogP ≤ 53.99
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'}

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Frequently Asked Questions

What is the IUPAC name of 5-chloro-4-[(2E)-2-[[3-ethoxy-4-[(2-fluorophenyl)methoxy]phenyl]methylidene]hydrazinyl]-1H-pyridazin-6-one?
The IUPAC name of 5-chloro-4-[(2E)-2-[[3-ethoxy-4-[(2-fluorophenyl)methoxy]phenyl]methylidene]hydrazinyl]-1H-pyridazin-6-one (CID 110338947) is 5-chloro-4-[(2E)-2-[[3-ethoxy-4-[(2-fluorophenyl)methoxy]phenyl]methylidene]hydrazinyl]-1H-pyridazin-6-one.
What is the SMILES notation for 5-chloro-4-[(2E)-2-[[3-ethoxy-4-[(2-fluorophenyl)methoxy]phenyl]methylidene]hydrazinyl]-1H-pyridazin-6-one?
The canonical SMILES for 5-chloro-4-[(2E)-2-[[3-ethoxy-4-[(2-fluorophenyl)methoxy]phenyl]methylidene]hydrazinyl]-1H-pyridazin-6-one is CCOc1cc(/C=N/Nc2cn[nH]c(=O)c2Cl)ccc1OCc1ccccc1F.
What is the InChIKey of 5-chloro-4-[(2E)-2-[[3-ethoxy-4-[(2-fluorophenyl)methoxy]phenyl]methylidene]hydrazinyl]-1H-pyridazin-6-one?
The InChIKey is DFNIWYXOLJCROJ-AUEPDCJTSA-N. The full InChI is InChI=1S/C20H18ClFN4O3/c1-2-28-18-9-13(10-23-25-16-11-24-26-20(27)19(16)21)7-8-17(18)29-12-14-5-3-4-6-15(14)22/h3-11H,2,12H2,1H3,(H2,25,26,27)/b23-10+.
What are the key properties of 5-chloro-4-[(2E)-2-[[3-ethoxy-4-[(2-fluorophenyl)methoxy]phenyl]methylidene]hydrazinyl]-1H-pyridazin-6-one?
5-chloro-4-[(2E)-2-[[3-ethoxy-4-[(2-fluorophenyl)methoxy]phenyl]methylidene]hydrazinyl]-1H-pyridazin-6-one has a molecular weight of 416.84 g/mol, XLogP of 3.99, 8 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 5-chloro-4-[(2E)-2-[[3-ethoxy-4-[(2-fluorophenyl)methoxy]phenyl]methylidene]hydrazinyl]-1H-pyridazin-6-one is sourced from PubChem (CID 110338947), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).