2-tert-butyl-4-chloro-5-[[4-(2-fluoroethoxymethyl)phenyl]methoxy]-1,4-dihydropyridazin-3-one

C18H24ClFN2O3 — CID 118223526

IUPAC2-tert-butyl-4-chloro-5-[[4-(2-fluoroethoxymethyl)phenyl]methoxy]-1,4-dihydropyridazin-3-one
SMILESCC(C)(C)N1NC=C(OCc2ccc(COCCF)cc2)C(Cl)C1=O
InChIInChI=1S/C18H24ClFN2O3/c1-18(2,3)22-17(23)16(19)15(10-21-22)25-12-14-6-4-13(5-7-14)11-24-9-8-20/h4-7,10,16,21H,8-9,11-12H2,1-3H3
InChIKeyNYSOAVUPORPPMU-UHFFFAOYSA-N
MW370.85 g/mol
LogP3.28
Rot. Bonds7

About 2-tert-butyl-4-chloro-5-[[4-(2-fluoroethoxymethyl)phenyl]methoxy]-1,4-dihydropyridazin-3-one

2-tert-butyl-4-chloro-5-[[4-(2-fluoroethoxymethyl)phenyl]methoxy]-1,4-dihydropyridazin-3-one (PubChem CID 118223526) has the molecular formula C18H24ClFN2O3 and a molecular weight of 370.85 g/mol. Its IUPAC name is 2-tert-butyl-4-chloro-5-[[4-(2-fluoroethoxymethyl)phenyl]methoxy]-1,4-dihydropyridazin-3-one.

Molecular Properties

Compound Name2-tert-butyl-4-chloro-5-[[4-(2-fluoroethoxymethyl)phenyl]methoxy]-1,4-dihydropyridazin-3-one
PubChem CID118223526
Molecular FormulaC18H24ClFN2O3
Molecular Weight370.85 g/mol
Exact Mass370.15
IUPAC Name2-tert-butyl-4-chloro-5-[[4-(2-fluoroethoxymethyl)phenyl]methoxy]-1,4-dihydropyridazin-3-one
SMILESCC(C)(C)N1NC=C(OCc2ccc(COCCF)cc2)C(Cl)C1=O
InChIInChI=1S/C18H24ClFN2O3/c1-18(2,3)22-17(23)16(19)15(10-21-22)25-12-14-6-4-13(5-7-14)11-24-9-8-20/h4-7,10,16,21H,8-9,11-12H2,1-3H3
InChIKeyNYSOAVUPORPPMU-UHFFFAOYSA-N
XLogP3.28
TPSA50.80 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500370.85
LogP ≤ 53.28
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

2-tert-butyl-5-[[4-(2-fluoroethoxymethyl)phenyl]methoxy]-4-propan-2-ylpyridazin-3-one
CID 90062694
1-(2-fluoroethoxymethyl)-4-methylbenzene
CID 15058778
4-chloro-5-[[4-(2-fluoroethoxymethyl)phenyl]methoxy]-2-(1-hydroxy-2-methylpropan-2-yl)pyridazin-3-one
CID 90062686
2-[2-[[4-[(5-chloro-6-oxo-2-propan-2-yl-1,5-dihydropyridazin-4-yl)oxymethyl]phenyl]methoxy]ethyl]-3-methylbenzenesulfonic acid
CID 90038568
2-tert-butyl-4-chloro-5-[[4-[2-(3-fluoropropoxy)ethoxymethyl]phenyl]methoxy]pyridazin-3-one
CID 90062690
2-tert-butyl-4-chloro-5-[[4-(2-hydroxyethoxymethyl)phenyl]methoxy]pyridazin-3-one
CID 59678647
4-chloro-5-[[4-(2-fluoroethoxymethyl)phenyl]methoxy]-2-propan-2-yl-3H-pyridazin-3-ol
CID 146619261
1-dodecoxy-4-[2-[2-[2-(2-(18F)fluoroethoxy)ethoxy]ethoxy]ethoxymethyl]benzene
CID 24749146
2-tert-butyl-4-chloro-5-[[4-(2-nitrosoethoxymethyl)phenyl]methoxy]pyridazin-3-one
CID 130429689
1-chloro-4-[[4-(2-fluoroethoxy)phenyl]methoxymethyl]benzene
CID 13367652
2-tert-butyl-4-chloro-5-[[4-[1-(2-fluoroethoxy)ethyl]phenyl]methoxy]pyridazin-3-one
CID 73293086
2-tert-butyl-5-[[4-[2-[tert-butyl(dimethyl)silyl]oxyethoxymethyl]phenyl]methoxy]-4-chloropyridazin-3-one
CID 59678629

Frequently Asked Questions

What is the IUPAC name of 2-tert-butyl-4-chloro-5-[[4-(2-fluoroethoxymethyl)phenyl]methoxy]-1,4-dihydropyridazin-3-one?
The IUPAC name of 2-tert-butyl-4-chloro-5-[[4-(2-fluoroethoxymethyl)phenyl]methoxy]-1,4-dihydropyridazin-3-one (CID 118223526) is 2-tert-butyl-4-chloro-5-[[4-(2-fluoroethoxymethyl)phenyl]methoxy]-1,4-dihydropyridazin-3-one.
What is the SMILES notation for 2-tert-butyl-4-chloro-5-[[4-(2-fluoroethoxymethyl)phenyl]methoxy]-1,4-dihydropyridazin-3-one?
The canonical SMILES for 2-tert-butyl-4-chloro-5-[[4-(2-fluoroethoxymethyl)phenyl]methoxy]-1,4-dihydropyridazin-3-one is CC(C)(C)N1NC=C(OCc2ccc(COCCF)cc2)C(Cl)C1=O.
What is the InChIKey of 2-tert-butyl-4-chloro-5-[[4-(2-fluoroethoxymethyl)phenyl]methoxy]-1,4-dihydropyridazin-3-one?
The InChIKey is NYSOAVUPORPPMU-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H24ClFN2O3/c1-18(2,3)22-17(23)16(19)15(10-21-22)25-12-14-6-4-13(5-7-14)11-24-9-8-20/h4-7,10,16,21H,8-9,11-12H2,1-3H3.
What are the key properties of 2-tert-butyl-4-chloro-5-[[4-(2-fluoroethoxymethyl)phenyl]methoxy]-1,4-dihydropyridazin-3-one?
2-tert-butyl-4-chloro-5-[[4-(2-fluoroethoxymethyl)phenyl]methoxy]-1,4-dihydropyridazin-3-one has a molecular weight of 370.85 g/mol, XLogP of 3.28, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-tert-butyl-4-chloro-5-[[4-(2-fluoroethoxymethyl)phenyl]methoxy]-1,4-dihydropyridazin-3-one is sourced from PubChem (CID 118223526), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).