ethane;2-[(4-ethenylphenyl)methyl]-6-(2-fluoro-4-methoxyphenyl)pyridazin-3-one;2-[(4-methoxyphenyl)methyl]-6-(4-methylsulfanylphenyl)pyridazin-3-one

C41H41FN4O4S — CID 157048587

IUPACethane;2-[(4-ethenylphenyl)methyl]-6-(2-fluoro-4-methoxyphenyl)pyridazin-3-one;2-[(4-methoxyphenyl)methyl]-6-(4-methylsulfanylphenyl)pyridazin-3-one
SMILESC=Cc1ccc(Cn2nc(-c3ccc(OC)cc3F)ccc2=O)cc1.CC.COc1ccc(Cn2nc(-c3ccc(SC)cc3)ccc2=O)cc1
InChIInChI=1S/C20H17FN2O2.C19H18N2O2S.C2H6/c1-3-14-4-6-15(7-5-14)13-23-20(24)11-10-19(22-23)17-9-8-16(25-2)12-18(17)21;1-23-16-7-3-14(4-8-16)13-21-19(22)12-11-18(20-21)15-5-9-17(24-2)10-6-15;1-2/h3-12H,1,13H2,2H3;3-12H,13H2,1-2H3;1-2H3
InChIKeyDEXLILZNAYNZNZ-UHFFFAOYSA-N
MW704.87 g/mol
LogP8.46
Rot. Bonds10

About ethane;2-[(4-ethenylphenyl)methyl]-6-(2-fluoro-4-methoxyphenyl)pyridazin-3-one;2-[(4-methoxyphenyl)methyl]-6-(4-methylsulfanylphenyl)pyridazin-3-one

ethane;2-[(4-ethenylphenyl)methyl]-6-(2-fluoro-4-methoxyphenyl)pyridazin-3-one;2-[(4-methoxyphenyl)methyl]-6-(4-methylsulfanylphenyl)pyridazin-3-one (PubChem CID 157048587) has the molecular formula C41H41FN4O4S and a molecular weight of 704.87 g/mol. Its IUPAC name is ethane;2-[(4-ethenylphenyl)methyl]-6-(2-fluoro-4-methoxyphenyl)pyridazin-3-one;2-[(4-methoxyphenyl)methyl]-6-(4-methylsulfanylphenyl)pyridazin-3-one.

Molecular Properties

Compound Nameethane;2-[(4-ethenylphenyl)methyl]-6-(2-fluoro-4-methoxyphenyl)pyridazin-3-one;2-[(4-methoxyphenyl)methyl]-6-(4-methylsulfanylphenyl)pyridazin-3-one
PubChem CID157048587
Molecular FormulaC41H41FN4O4S
Molecular Weight704.87 g/mol
Exact Mass704.28
IUPAC Nameethane;2-[(4-ethenylphenyl)methyl]-6-(2-fluoro-4-methoxyphenyl)pyridazin-3-one;2-[(4-methoxyphenyl)methyl]-6-(4-methylsulfanylphenyl)pyridazin-3-one
SMILESC=Cc1ccc(Cn2nc(-c3ccc(OC)cc3F)ccc2=O)cc1.CC.COc1ccc(Cn2nc(-c3ccc(SC)cc3)ccc2=O)cc1
InChIInChI=1S/C20H17FN2O2.C19H18N2O2S.C2H6/c1-3-14-4-6-15(7-5-14)13-23-20(24)11-10-19(22-23)17-9-8-16(25-2)12-18(17)21;1-23-16-7-3-14(4-8-16)13-21-19(22)12-11-18(20-21)15-5-9-17(24-2)10-6-15;1-2/h3-12H,1,13H2,2H3;3-12H,13H2,1-2H3;1-2H3
InChIKeyDEXLILZNAYNZNZ-UHFFFAOYSA-N
XLogP8.46
TPSA88.24 Ų
H-Bond Donors
H-Bond Acceptors9
Rotatable Bonds10
Heavy Atoms51
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500704.87
LogP ≤ 58.46
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 109

Analyze ethane;2-[(4-ethenylphenyl)methyl]-6-(2-fluoro-4-methoxyphenyl)pyridazin-3-one;2-[(4-methoxyphenyl)methyl]-6-(4-methylsulfanylphenyl)pyridazin-3-one with MolForge

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Frequently Asked Questions

What is the IUPAC name of ethane;2-[(4-ethenylphenyl)methyl]-6-(2-fluoro-4-methoxyphenyl)pyridazin-3-one;2-[(4-methoxyphenyl)methyl]-6-(4-methylsulfanylphenyl)pyridazin-3-one?
The IUPAC name of ethane;2-[(4-ethenylphenyl)methyl]-6-(2-fluoro-4-methoxyphenyl)pyridazin-3-one;2-[(4-methoxyphenyl)methyl]-6-(4-methylsulfanylphenyl)pyridazin-3-one (CID 157048587) is ethane;2-[(4-ethenylphenyl)methyl]-6-(2-fluoro-4-methoxyphenyl)pyridazin-3-one;2-[(4-methoxyphenyl)methyl]-6-(4-methylsulfanylphenyl)pyridazin-3-one.
What is the SMILES notation for ethane;2-[(4-ethenylphenyl)methyl]-6-(2-fluoro-4-methoxyphenyl)pyridazin-3-one;2-[(4-methoxyphenyl)methyl]-6-(4-methylsulfanylphenyl)pyridazin-3-one?
The canonical SMILES for ethane;2-[(4-ethenylphenyl)methyl]-6-(2-fluoro-4-methoxyphenyl)pyridazin-3-one;2-[(4-methoxyphenyl)methyl]-6-(4-methylsulfanylphenyl)pyridazin-3-one is C=Cc1ccc(Cn2nc(-c3ccc(OC)cc3F)ccc2=O)cc1.CC.COc1ccc(Cn2nc(-c3ccc(SC)cc3)ccc2=O)cc1.
What is the InChIKey of ethane;2-[(4-ethenylphenyl)methyl]-6-(2-fluoro-4-methoxyphenyl)pyridazin-3-one;2-[(4-methoxyphenyl)methyl]-6-(4-methylsulfanylphenyl)pyridazin-3-one?
The InChIKey is DEXLILZNAYNZNZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H17FN2O2.C19H18N2O2S.C2H6/c1-3-14-4-6-15(7-5-14)13-23-20(24)11-10-19(22-23)17-9-8-16(25-2)12-18(17)21;1-23-16-7-3-14(4-8-16)13-21-19(22)12-11-18(20-21)15-5-9-17(24-2)10-6-15;1-2/h3-12H,1,13H2,2H3;3-12H,13H2,1-2H3;1-2H3.
What are the key properties of ethane;2-[(4-ethenylphenyl)methyl]-6-(2-fluoro-4-methoxyphenyl)pyridazin-3-one;2-[(4-methoxyphenyl)methyl]-6-(4-methylsulfanylphenyl)pyridazin-3-one?
ethane;2-[(4-ethenylphenyl)methyl]-6-(2-fluoro-4-methoxyphenyl)pyridazin-3-one;2-[(4-methoxyphenyl)methyl]-6-(4-methylsulfanylphenyl)pyridazin-3-one has a molecular weight of 704.87 g/mol, XLogP of 8.46, 10 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for ethane;2-[(4-ethenylphenyl)methyl]-6-(2-fluoro-4-methoxyphenyl)pyridazin-3-one;2-[(4-methoxyphenyl)methyl]-6-(4-methylsulfanylphenyl)pyridazin-3-one is sourced from PubChem (CID 157048587), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).