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

C20H18ClFN2O3 — CID 73293080

IUPAC4-chloro-5-[[4-(2-fluoroethoxymethyl)phenyl]methoxy]-2-phenylpyridazin-3-one
SMILESO=c1c(Cl)c(OCc2ccc(COCCF)cc2)cnn1-c1ccccc1
InChIInChI=1S/C20H18ClFN2O3/c21-19-18(12-23-24(20(19)25)17-4-2-1-3-5-17)27-14-16-8-6-15(7-9-16)13-26-11-10-22/h1-9,12H,10-11,13-14H2
InChIKeyCAGPZEHBWZAEMX-UHFFFAOYSA-N
MW388.83 g/mol
LogP3.95
Rot. Bonds8

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

4-chloro-5-[[4-(2-fluoroethoxymethyl)phenyl]methoxy]-2-phenylpyridazin-3-one (PubChem CID 73293080) has the molecular formula C20H18ClFN2O3 and a molecular weight of 388.83 g/mol. Its IUPAC name is 4-chloro-5-[[4-(2-fluoroethoxymethyl)phenyl]methoxy]-2-phenylpyridazin-3-one.

Molecular Properties

Compound Name4-chloro-5-[[4-(2-fluoroethoxymethyl)phenyl]methoxy]-2-phenylpyridazin-3-one
PubChem CID73293080
Molecular FormulaC20H18ClFN2O3
Molecular Weight388.83 g/mol
Exact Mass388.10
IUPAC Name4-chloro-5-[[4-(2-fluoroethoxymethyl)phenyl]methoxy]-2-phenylpyridazin-3-one
SMILESO=c1c(Cl)c(OCc2ccc(COCCF)cc2)cnn1-c1ccccc1
InChIInChI=1S/C20H18ClFN2O3/c21-19-18(12-23-24(20(19)25)17-4-2-1-3-5-17)27-14-16-8-6-15(7-9-16)13-26-11-10-22/h1-9,12H,10-11,13-14H2
InChIKeyCAGPZEHBWZAEMX-UHFFFAOYSA-N
XLogP3.95
TPSA53.35 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500388.83
LogP ≤ 53.95
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-phenylpyridazin-3-one?
The IUPAC name of 4-chloro-5-[[4-(2-fluoroethoxymethyl)phenyl]methoxy]-2-phenylpyridazin-3-one (CID 73293080) is 4-chloro-5-[[4-(2-fluoroethoxymethyl)phenyl]methoxy]-2-phenylpyridazin-3-one.
What is the SMILES notation for 4-chloro-5-[[4-(2-fluoroethoxymethyl)phenyl]methoxy]-2-phenylpyridazin-3-one?
The canonical SMILES for 4-chloro-5-[[4-(2-fluoroethoxymethyl)phenyl]methoxy]-2-phenylpyridazin-3-one is O=c1c(Cl)c(OCc2ccc(COCCF)cc2)cnn1-c1ccccc1.
What is the InChIKey of 4-chloro-5-[[4-(2-fluoroethoxymethyl)phenyl]methoxy]-2-phenylpyridazin-3-one?
The InChIKey is CAGPZEHBWZAEMX-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H18ClFN2O3/c21-19-18(12-23-24(20(19)25)17-4-2-1-3-5-17)27-14-16-8-6-15(7-9-16)13-26-11-10-22/h1-9,12H,10-11,13-14H2.
What are the key properties of 4-chloro-5-[[4-(2-fluoroethoxymethyl)phenyl]methoxy]-2-phenylpyridazin-3-one?
4-chloro-5-[[4-(2-fluoroethoxymethyl)phenyl]methoxy]-2-phenylpyridazin-3-one has a molecular weight of 388.83 g/mol, XLogP of 3.95, 8 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-phenylpyridazin-3-one is sourced from PubChem (CID 73293080), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).