2-tert-butyl-5-[[4-(2-(18F)fluoroethoxymethyl)phenyl]methoxy]-4-methylpyridazin-3-one

C19H25FN2O3 — CID 46398846

IUPAC2-tert-butyl-5-[[4-(2-(18F)fluoroethoxymethyl)phenyl]methoxy]-4-methylpyridazin-3-one
SMILESCc1c(OCc2ccc(COCC[18F])cc2)cnn(C(C)(C)C)c1=O
InChIInChI=1S/C19H25FN2O3/c1-14-17(11-21-22(18(14)23)19(2,3)4)25-13-16-7-5-15(6-8-16)12-24-10-9-20/h5-8,11H,9-10,12-13H2,1-4H3/i20-1
InChIKeyFDVOPFIBONCUIV-LRFGSCOBSA-N
MW347.42 g/mol
LogP3.37
Rot. Bonds7

About 2-tert-butyl-5-[[4-(2-(18F)fluoroethoxymethyl)phenyl]methoxy]-4-methylpyridazin-3-one

2-tert-butyl-5-[[4-(2-(18F)fluoroethoxymethyl)phenyl]methoxy]-4-methylpyridazin-3-one (PubChem CID 46398846) has the molecular formula C19H25FN2O3 and a molecular weight of 347.42 g/mol. Its IUPAC name is 2-tert-butyl-5-[[4-(2-(18F)fluoroethoxymethyl)phenyl]methoxy]-4-methylpyridazin-3-one.

Molecular Properties

Compound Name2-tert-butyl-5-[[4-(2-(18F)fluoroethoxymethyl)phenyl]methoxy]-4-methylpyridazin-3-one
PubChem CID46398846
Molecular FormulaC19H25FN2O3
Molecular Weight347.42 g/mol
Exact Mass347.19
IUPAC Name2-tert-butyl-5-[[4-(2-(18F)fluoroethoxymethyl)phenyl]methoxy]-4-methylpyridazin-3-one
SMILESCc1c(OCc2ccc(COCC[18F])cc2)cnn(C(C)(C)C)c1=O
InChIInChI=1S/C19H25FN2O3/c1-14-17(11-21-22(18(14)23)19(2,3)4)25-13-16-7-5-15(6-8-16)12-24-10-9-20/h5-8,11H,9-10,12-13H2,1-4H3/i20-1
InChIKeyFDVOPFIBONCUIV-LRFGSCOBSA-N
XLogP3.37
TPSA53.35 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500347.42
LogP ≤ 53.37
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 2-tert-butyl-5-[[4-(2-(18F)fluoroethoxymethyl)phenyl]methoxy]-4-methylpyridazin-3-one?
The IUPAC name of 2-tert-butyl-5-[[4-(2-(18F)fluoroethoxymethyl)phenyl]methoxy]-4-methylpyridazin-3-one (CID 46398846) is 2-tert-butyl-5-[[4-(2-(18F)fluoroethoxymethyl)phenyl]methoxy]-4-methylpyridazin-3-one.
What is the SMILES notation for 2-tert-butyl-5-[[4-(2-(18F)fluoroethoxymethyl)phenyl]methoxy]-4-methylpyridazin-3-one?
The canonical SMILES for 2-tert-butyl-5-[[4-(2-(18F)fluoroethoxymethyl)phenyl]methoxy]-4-methylpyridazin-3-one is Cc1c(OCc2ccc(COCC[18F])cc2)cnn(C(C)(C)C)c1=O.
What is the InChIKey of 2-tert-butyl-5-[[4-(2-(18F)fluoroethoxymethyl)phenyl]methoxy]-4-methylpyridazin-3-one?
The InChIKey is FDVOPFIBONCUIV-LRFGSCOBSA-N. The full InChI is InChI=1S/C19H25FN2O3/c1-14-17(11-21-22(18(14)23)19(2,3)4)25-13-16-7-5-15(6-8-16)12-24-10-9-20/h5-8,11H,9-10,12-13H2,1-4H3/i20-1.
What are the key properties of 2-tert-butyl-5-[[4-(2-(18F)fluoroethoxymethyl)phenyl]methoxy]-4-methylpyridazin-3-one?
2-tert-butyl-5-[[4-(2-(18F)fluoroethoxymethyl)phenyl]methoxy]-4-methylpyridazin-3-one has a molecular weight of 347.42 g/mol, XLogP of 3.37, 7 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-tert-butyl-5-[[4-(2-(18F)fluoroethoxymethyl)phenyl]methoxy]-4-methylpyridazin-3-one is sourced from PubChem (CID 46398846), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).