2-[(3,5-dimethoxyphenyl)methyl]-5-(3-fluoro-2-hydroxyphenyl)-4-[2-(3-fluorophenyl)ethyl]-6-methylpyridazin-3-one

C28H26F2N2O4 — CID 16678478

IUPAC2-[(3,5-dimethoxyphenyl)methyl]-5-(3-fluoro-2-hydroxyphenyl)-4-[2-(3-fluorophenyl)ethyl]-6-methylpyridazin-3-one
SMILESCOc1cc(Cn2nc(C)c(-c3cccc(F)c3O)c(CCc3cccc(F)c3)c2=O)cc(OC)c1
InChIInChI=1S/C28H26F2N2O4/c1-17-26(23-8-5-9-25(30)27(23)33)24(11-10-18-6-4-7-20(29)12-18)28(34)32(31-17)16-19-13-21(35-2)15-22(14-19)36-3/h4-9,12-15,33H,10-11,16H2,1-3H3
InChIKeyMLXFFFQACOWLFE-UHFFFAOYSA-N
MW492.52 g/mol
LogP5.05
Rot. Bonds8

About 2-[(3,5-dimethoxyphenyl)methyl]-5-(3-fluoro-2-hydroxyphenyl)-4-[2-(3-fluorophenyl)ethyl]-6-methylpyridazin-3-one

2-[(3,5-dimethoxyphenyl)methyl]-5-(3-fluoro-2-hydroxyphenyl)-4-[2-(3-fluorophenyl)ethyl]-6-methylpyridazin-3-one (PubChem CID 16678478) has the molecular formula C28H26F2N2O4 and a molecular weight of 492.52 g/mol. Its IUPAC name is 2-[(3,5-dimethoxyphenyl)methyl]-5-(3-fluoro-2-hydroxyphenyl)-4-[2-(3-fluorophenyl)ethyl]-6-methylpyridazin-3-one.

Molecular Properties

Compound Name2-[(3,5-dimethoxyphenyl)methyl]-5-(3-fluoro-2-hydroxyphenyl)-4-[2-(3-fluorophenyl)ethyl]-6-methylpyridazin-3-one
PubChem CID16678478
Molecular FormulaC28H26F2N2O4
Molecular Weight492.52 g/mol
Exact Mass492.19
IUPAC Name2-[(3,5-dimethoxyphenyl)methyl]-5-(3-fluoro-2-hydroxyphenyl)-4-[2-(3-fluorophenyl)ethyl]-6-methylpyridazin-3-one
SMILESCOc1cc(Cn2nc(C)c(-c3cccc(F)c3O)c(CCc3cccc(F)c3)c2=O)cc(OC)c1
InChIInChI=1S/C28H26F2N2O4/c1-17-26(23-8-5-9-25(30)27(23)33)24(11-10-18-6-4-7-20(29)12-18)28(34)32(31-17)16-19-13-21(35-2)15-22(14-19)36-3/h4-9,12-15,33H,10-11,16H2,1-3H3
InChIKeyMLXFFFQACOWLFE-UHFFFAOYSA-N
XLogP5.05
TPSA73.58 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500492.52
LogP ≤ 55.05
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 2-[(3,5-dimethoxyphenyl)methyl]-5-(3-fluoro-2-hydroxyphenyl)-4-[2-(3-fluorophenyl)ethyl]-6-methylpyridazin-3-one?
The IUPAC name of 2-[(3,5-dimethoxyphenyl)methyl]-5-(3-fluoro-2-hydroxyphenyl)-4-[2-(3-fluorophenyl)ethyl]-6-methylpyridazin-3-one (CID 16678478) is 2-[(3,5-dimethoxyphenyl)methyl]-5-(3-fluoro-2-hydroxyphenyl)-4-[2-(3-fluorophenyl)ethyl]-6-methylpyridazin-3-one.
What is the SMILES notation for 2-[(3,5-dimethoxyphenyl)methyl]-5-(3-fluoro-2-hydroxyphenyl)-4-[2-(3-fluorophenyl)ethyl]-6-methylpyridazin-3-one?
The canonical SMILES for 2-[(3,5-dimethoxyphenyl)methyl]-5-(3-fluoro-2-hydroxyphenyl)-4-[2-(3-fluorophenyl)ethyl]-6-methylpyridazin-3-one is COc1cc(Cn2nc(C)c(-c3cccc(F)c3O)c(CCc3cccc(F)c3)c2=O)cc(OC)c1.
What is the InChIKey of 2-[(3,5-dimethoxyphenyl)methyl]-5-(3-fluoro-2-hydroxyphenyl)-4-[2-(3-fluorophenyl)ethyl]-6-methylpyridazin-3-one?
The InChIKey is MLXFFFQACOWLFE-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H26F2N2O4/c1-17-26(23-8-5-9-25(30)27(23)33)24(11-10-18-6-4-7-20(29)12-18)28(34)32(31-17)16-19-13-21(35-2)15-22(14-19)36-3/h4-9,12-15,33H,10-11,16H2,1-3H3.
What are the key properties of 2-[(3,5-dimethoxyphenyl)methyl]-5-(3-fluoro-2-hydroxyphenyl)-4-[2-(3-fluorophenyl)ethyl]-6-methylpyridazin-3-one?
2-[(3,5-dimethoxyphenyl)methyl]-5-(3-fluoro-2-hydroxyphenyl)-4-[2-(3-fluorophenyl)ethyl]-6-methylpyridazin-3-one has a molecular weight of 492.52 g/mol, XLogP of 5.05, 8 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(3,5-dimethoxyphenyl)methyl]-5-(3-fluoro-2-hydroxyphenyl)-4-[2-(3-fluorophenyl)ethyl]-6-methylpyridazin-3-one is sourced from PubChem (CID 16678478), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).