2-[4-(3,5-difluorophenyl)-3-oxobutan-2-yl]-6-(3,5-dimethoxyphenyl)pyridazin-3-one

C22H20F2N2O4 — CID 158673361

IUPAC2-[4-(3,5-difluorophenyl)-3-oxobutan-2-yl]-6-(3,5-dimethoxyphenyl)pyridazin-3-one
SMILESCOc1cc(OC)cc(-c2ccc(=O)n(C(C)C(=O)Cc3cc(F)cc(F)c3)n2)c1
InChIInChI=1S/C22H20F2N2O4/c1-13(21(27)8-14-6-16(23)11-17(24)7-14)26-22(28)5-4-20(25-26)15-9-18(29-2)12-19(10-15)30-3/h4-7,9-13H,8H2,1-3H3
InChIKeyIEFJFDPLYUOBTM-UHFFFAOYSA-N
MW414.41 g/mol
LogP3.58
Rot. Bonds7

About 2-[4-(3,5-difluorophenyl)-3-oxobutan-2-yl]-6-(3,5-dimethoxyphenyl)pyridazin-3-one

2-[4-(3,5-difluorophenyl)-3-oxobutan-2-yl]-6-(3,5-dimethoxyphenyl)pyridazin-3-one (PubChem CID 158673361) has the molecular formula C22H20F2N2O4 and a molecular weight of 414.41 g/mol. Its IUPAC name is 2-[4-(3,5-difluorophenyl)-3-oxobutan-2-yl]-6-(3,5-dimethoxyphenyl)pyridazin-3-one.

Molecular Properties

Compound Name2-[4-(3,5-difluorophenyl)-3-oxobutan-2-yl]-6-(3,5-dimethoxyphenyl)pyridazin-3-one
PubChem CID158673361
Molecular FormulaC22H20F2N2O4
Molecular Weight414.41 g/mol
Exact Mass414.14
IUPAC Name2-[4-(3,5-difluorophenyl)-3-oxobutan-2-yl]-6-(3,5-dimethoxyphenyl)pyridazin-3-one
SMILESCOc1cc(OC)cc(-c2ccc(=O)n(C(C)C(=O)Cc3cc(F)cc(F)c3)n2)c1
InChIInChI=1S/C22H20F2N2O4/c1-13(21(27)8-14-6-16(23)11-17(24)7-14)26-22(28)5-4-20(25-26)15-9-18(29-2)12-19(10-15)30-3/h4-7,9-13H,8H2,1-3H3
InChIKeyIEFJFDPLYUOBTM-UHFFFAOYSA-N
XLogP3.58
TPSA70.42 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500414.41
LogP ≤ 53.58
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 2-[4-(3,5-difluorophenyl)-3-oxobutan-2-yl]-6-(3,5-dimethoxyphenyl)pyridazin-3-one?
The IUPAC name of 2-[4-(3,5-difluorophenyl)-3-oxobutan-2-yl]-6-(3,5-dimethoxyphenyl)pyridazin-3-one (CID 158673361) is 2-[4-(3,5-difluorophenyl)-3-oxobutan-2-yl]-6-(3,5-dimethoxyphenyl)pyridazin-3-one.
What is the SMILES notation for 2-[4-(3,5-difluorophenyl)-3-oxobutan-2-yl]-6-(3,5-dimethoxyphenyl)pyridazin-3-one?
The canonical SMILES for 2-[4-(3,5-difluorophenyl)-3-oxobutan-2-yl]-6-(3,5-dimethoxyphenyl)pyridazin-3-one is COc1cc(OC)cc(-c2ccc(=O)n(C(C)C(=O)Cc3cc(F)cc(F)c3)n2)c1.
What is the InChIKey of 2-[4-(3,5-difluorophenyl)-3-oxobutan-2-yl]-6-(3,5-dimethoxyphenyl)pyridazin-3-one?
The InChIKey is IEFJFDPLYUOBTM-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H20F2N2O4/c1-13(21(27)8-14-6-16(23)11-17(24)7-14)26-22(28)5-4-20(25-26)15-9-18(29-2)12-19(10-15)30-3/h4-7,9-13H,8H2,1-3H3.
What are the key properties of 2-[4-(3,5-difluorophenyl)-3-oxobutan-2-yl]-6-(3,5-dimethoxyphenyl)pyridazin-3-one?
2-[4-(3,5-difluorophenyl)-3-oxobutan-2-yl]-6-(3,5-dimethoxyphenyl)pyridazin-3-one has a molecular weight of 414.41 g/mol, XLogP of 3.58, 7 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-(3,5-difluorophenyl)-3-oxobutan-2-yl]-6-(3,5-dimethoxyphenyl)pyridazin-3-one is sourced from PubChem (CID 158673361), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).