4-chloro-5-[[4-(2-fluoroethoxymethyl)phenyl]methoxy]-2-methylpyridazin-3-one

C15H16ClFN2O3 — CID 73292916

IUPAC4-chloro-5-[[4-(2-fluoroethoxymethyl)phenyl]methoxy]-2-methylpyridazin-3-one
SMILESCn1ncc(OCc2ccc(COCCF)cc2)c(Cl)c1=O
InChIInChI=1S/C15H16ClFN2O3/c1-19-15(20)14(16)13(8-18-19)22-10-12-4-2-11(3-5-12)9-21-7-6-17/h2-5,8H,6-7,9-10H2,1H3
InChIKeyKSLPHDABUFPPMO-UHFFFAOYSA-N
MW326.76 g/mol
LogP2.50
Rot. Bonds7

About 4-chloro-5-[[4-(2-fluoroethoxymethyl)phenyl]methoxy]-2-methylpyridazin-3-one

4-chloro-5-[[4-(2-fluoroethoxymethyl)phenyl]methoxy]-2-methylpyridazin-3-one (PubChem CID 73292916) has the molecular formula C15H16ClFN2O3 and a molecular weight of 326.76 g/mol. Its IUPAC name is 4-chloro-5-[[4-(2-fluoroethoxymethyl)phenyl]methoxy]-2-methylpyridazin-3-one.

Molecular Properties

Compound Name4-chloro-5-[[4-(2-fluoroethoxymethyl)phenyl]methoxy]-2-methylpyridazin-3-one
PubChem CID73292916
Molecular FormulaC15H16ClFN2O3
Molecular Weight326.76 g/mol
Exact Mass326.08
IUPAC Name4-chloro-5-[[4-(2-fluoroethoxymethyl)phenyl]methoxy]-2-methylpyridazin-3-one
SMILESCn1ncc(OCc2ccc(COCCF)cc2)c(Cl)c1=O
InChIInChI=1S/C15H16ClFN2O3/c1-19-15(20)14(16)13(8-18-19)22-10-12-4-2-11(3-5-12)9-21-7-6-17/h2-5,8H,6-7,9-10H2,1H3
InChIKeyKSLPHDABUFPPMO-UHFFFAOYSA-N
XLogP2.50
TPSA53.35 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500326.76
LogP ≤ 52.50
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 4-chloro-5-[[4-(2-fluoroethoxymethyl)phenyl]methoxy]-2-methylpyridazin-3-one?
The IUPAC name of 4-chloro-5-[[4-(2-fluoroethoxymethyl)phenyl]methoxy]-2-methylpyridazin-3-one (CID 73292916) is 4-chloro-5-[[4-(2-fluoroethoxymethyl)phenyl]methoxy]-2-methylpyridazin-3-one.
What is the SMILES notation for 4-chloro-5-[[4-(2-fluoroethoxymethyl)phenyl]methoxy]-2-methylpyridazin-3-one?
The canonical SMILES for 4-chloro-5-[[4-(2-fluoroethoxymethyl)phenyl]methoxy]-2-methylpyridazin-3-one is Cn1ncc(OCc2ccc(COCCF)cc2)c(Cl)c1=O.
What is the InChIKey of 4-chloro-5-[[4-(2-fluoroethoxymethyl)phenyl]methoxy]-2-methylpyridazin-3-one?
The InChIKey is KSLPHDABUFPPMO-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H16ClFN2O3/c1-19-15(20)14(16)13(8-18-19)22-10-12-4-2-11(3-5-12)9-21-7-6-17/h2-5,8H,6-7,9-10H2,1H3.
What are the key properties of 4-chloro-5-[[4-(2-fluoroethoxymethyl)phenyl]methoxy]-2-methylpyridazin-3-one?
4-chloro-5-[[4-(2-fluoroethoxymethyl)phenyl]methoxy]-2-methylpyridazin-3-one has a molecular weight of 326.76 g/mol, XLogP of 2.50, 7 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-chloro-5-[[4-(2-fluoroethoxymethyl)phenyl]methoxy]-2-methylpyridazin-3-one is sourced from PubChem (CID 73292916), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).