2-[3-(2,4-difluorophenyl)prop-2-enyl]-5-(4-fluorophenyl)-6-(4-methylsulfinylphenyl)pyridazin-3-one

C26H19F3N2O2S — CID 68849926

IUPAC2-[3-(2,4-difluorophenyl)prop-2-enyl]-5-(4-fluorophenyl)-6-(4-methylsulfinylphenyl)pyridazin-3-one
SMILESCS(=O)c1ccc(-c2nn(CC=Cc3ccc(F)cc3F)c(=O)cc2-c2ccc(F)cc2)cc1
InChIInChI=1S/C26H19F3N2O2S/c1-34(33)22-12-7-19(8-13-22)26-23(17-4-9-20(27)10-5-17)16-25(32)31(30-26)14-2-3-18-6-11-21(28)15-24(18)29/h2-13,15-16H,14H2,1H3
InChIKeyXUCDXJJWDPGPBL-UHFFFAOYSA-N
MW480.51 g/mol
LogP5.45
Rot. Bonds6

About 2-[3-(2,4-difluorophenyl)prop-2-enyl]-5-(4-fluorophenyl)-6-(4-methylsulfinylphenyl)pyridazin-3-one

2-[3-(2,4-difluorophenyl)prop-2-enyl]-5-(4-fluorophenyl)-6-(4-methylsulfinylphenyl)pyridazin-3-one (PubChem CID 68849926) has the molecular formula C26H19F3N2O2S and a molecular weight of 480.51 g/mol. Its IUPAC name is 2-[3-(2,4-difluorophenyl)prop-2-enyl]-5-(4-fluorophenyl)-6-(4-methylsulfinylphenyl)pyridazin-3-one.

Molecular Properties

Compound Name2-[3-(2,4-difluorophenyl)prop-2-enyl]-5-(4-fluorophenyl)-6-(4-methylsulfinylphenyl)pyridazin-3-one
PubChem CID68849926
Molecular FormulaC26H19F3N2O2S
Molecular Weight480.51 g/mol
Exact Mass480.11
IUPAC Name2-[3-(2,4-difluorophenyl)prop-2-enyl]-5-(4-fluorophenyl)-6-(4-methylsulfinylphenyl)pyridazin-3-one
SMILESCS(=O)c1ccc(-c2nn(CC=Cc3ccc(F)cc3F)c(=O)cc2-c2ccc(F)cc2)cc1
InChIInChI=1S/C26H19F3N2O2S/c1-34(33)22-12-7-19(8-13-22)26-23(17-4-9-20(27)10-5-17)16-25(32)31(30-26)14-2-3-18-6-11-21(28)15-24(18)29/h2-13,15-16H,14H2,1H3
InChIKeyXUCDXJJWDPGPBL-UHFFFAOYSA-N
XLogP5.45
TPSA51.96 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500480.51
LogP ≤ 55.45
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 2-[3-(2,4-difluorophenyl)prop-2-enyl]-5-(4-fluorophenyl)-6-(4-methylsulfinylphenyl)pyridazin-3-one?
The IUPAC name of 2-[3-(2,4-difluorophenyl)prop-2-enyl]-5-(4-fluorophenyl)-6-(4-methylsulfinylphenyl)pyridazin-3-one (CID 68849926) is 2-[3-(2,4-difluorophenyl)prop-2-enyl]-5-(4-fluorophenyl)-6-(4-methylsulfinylphenyl)pyridazin-3-one.
What is the SMILES notation for 2-[3-(2,4-difluorophenyl)prop-2-enyl]-5-(4-fluorophenyl)-6-(4-methylsulfinylphenyl)pyridazin-3-one?
The canonical SMILES for 2-[3-(2,4-difluorophenyl)prop-2-enyl]-5-(4-fluorophenyl)-6-(4-methylsulfinylphenyl)pyridazin-3-one is CS(=O)c1ccc(-c2nn(CC=Cc3ccc(F)cc3F)c(=O)cc2-c2ccc(F)cc2)cc1.
What is the InChIKey of 2-[3-(2,4-difluorophenyl)prop-2-enyl]-5-(4-fluorophenyl)-6-(4-methylsulfinylphenyl)pyridazin-3-one?
The InChIKey is XUCDXJJWDPGPBL-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H19F3N2O2S/c1-34(33)22-12-7-19(8-13-22)26-23(17-4-9-20(27)10-5-17)16-25(32)31(30-26)14-2-3-18-6-11-21(28)15-24(18)29/h2-13,15-16H,14H2,1H3.
What are the key properties of 2-[3-(2,4-difluorophenyl)prop-2-enyl]-5-(4-fluorophenyl)-6-(4-methylsulfinylphenyl)pyridazin-3-one?
2-[3-(2,4-difluorophenyl)prop-2-enyl]-5-(4-fluorophenyl)-6-(4-methylsulfinylphenyl)pyridazin-3-one has a molecular weight of 480.51 g/mol, XLogP of 5.45, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-(2,4-difluorophenyl)prop-2-enyl]-5-(4-fluorophenyl)-6-(4-methylsulfinylphenyl)pyridazin-3-one is sourced from PubChem (CID 68849926), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).