5-[2-(3,4-difluorophenyl)ethenyl]-3-methyl-4-(2-phenylmethoxyphenyl)-1H-pyridazin-6-one

C26H20F2N2O2 — CID 69398992

IUPAC5-[2-(3,4-difluorophenyl)ethenyl]-3-methyl-4-(2-phenylmethoxyphenyl)-1H-pyridazin-6-one
SMILESCc1n[nH]c(=O)c(C=Cc2ccc(F)c(F)c2)c1-c1ccccc1OCc1ccccc1
InChIInChI=1S/C26H20F2N2O2/c1-17-25(20-9-5-6-10-24(20)32-16-19-7-3-2-4-8-19)21(26(31)30-29-17)13-11-18-12-14-22(27)23(28)15-18/h2-15H,16H2,1H3,(H,30,31)
InChIKeyXMGBIFGDZKQTLF-UHFFFAOYSA-N
MW430.45 g/mol
LogP5.77
Rot. Bonds6

About 5-[2-(3,4-difluorophenyl)ethenyl]-3-methyl-4-(2-phenylmethoxyphenyl)-1H-pyridazin-6-one

5-[2-(3,4-difluorophenyl)ethenyl]-3-methyl-4-(2-phenylmethoxyphenyl)-1H-pyridazin-6-one (PubChem CID 69398992) has the molecular formula C26H20F2N2O2 and a molecular weight of 430.45 g/mol. Its IUPAC name is 5-[2-(3,4-difluorophenyl)ethenyl]-3-methyl-4-(2-phenylmethoxyphenyl)-1H-pyridazin-6-one.

Molecular Properties

Compound Name5-[2-(3,4-difluorophenyl)ethenyl]-3-methyl-4-(2-phenylmethoxyphenyl)-1H-pyridazin-6-one
PubChem CID69398992
Molecular FormulaC26H20F2N2O2
Molecular Weight430.45 g/mol
Exact Mass430.15
IUPAC Name5-[2-(3,4-difluorophenyl)ethenyl]-3-methyl-4-(2-phenylmethoxyphenyl)-1H-pyridazin-6-one
SMILESCc1n[nH]c(=O)c(C=Cc2ccc(F)c(F)c2)c1-c1ccccc1OCc1ccccc1
InChIInChI=1S/C26H20F2N2O2/c1-17-25(20-9-5-6-10-24(20)32-16-19-7-3-2-4-8-19)21(26(31)30-29-17)13-11-18-12-14-22(27)23(28)15-18/h2-15H,16H2,1H3,(H,30,31)
InChIKeyXMGBIFGDZKQTLF-UHFFFAOYSA-N
XLogP5.77
TPSA54.98 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500430.45
LogP ≤ 55.77
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

4-[2-(3,4-difluorophenyl)ethenyl]-6-methyl-2-(2-phenylethyl)-5-(2-phenylmethoxyphenyl)pyridazin-3-one
CID 69398271
6-methyl-4-[(E)-2-phenylethenyl]-2-(1-phenylethyl)-5-(2-phenylmethoxyphenyl)pyridazin-3-one
CID 69398386
2-(2-fluoro-5-methylphenyl)-5-phenylmethoxy-1H-pyrimidin-6-one
CID 142874278
2-[(3-methoxyphenyl)methyl]-6-methyl-4-(2-phenylethenyl)-5-(2-phenylmethoxyphenyl)pyridazin-3-one
CID 69398374
2-[1-(1,3-dioxol-4-yl)-2-phenylethyl]-4-[2-(3-fluorophenyl)ethenyl]-6-methyl-5-(2-phenylmethoxyphenyl)pyridazin-3-one
CID 69398978
3-fluoro-2-(2-phenylmethoxyphenyl)benzonitrile
CID 169493439
1-methoxy-4-[2-(4-methoxy-3-phenylmethoxyphenyl)ethenyl]-2-phenylmethoxybenzene
CID 54382192
4-[(1E)-3-ethoxybuta-1,3-dienyl]-2-fluoro-1-phenylmethoxybenzene
CID 89319085
N-[[3-(2-phenylmethoxyphenyl)-1H-pyrazol-5-yl]methyl]ethanamine
CID 54847351
4-methyl-2-(4-methylphenyl)-5-[(E)-2-(3-methyl-4-phenylmethoxyphenyl)ethenyl]-1,3-thiazole
CID 58824800
1-[4-fluoro-2-(2-phenylmethoxyphenyl)phenyl]ethanone
CID 172649387
3-(2-phenylmethoxyphenyl)-4-(2,2,2-trifluoroethoxy)benzaldehyde
CID 165416818

Frequently Asked Questions

What is the IUPAC name of 5-[2-(3,4-difluorophenyl)ethenyl]-3-methyl-4-(2-phenylmethoxyphenyl)-1H-pyridazin-6-one?
The IUPAC name of 5-[2-(3,4-difluorophenyl)ethenyl]-3-methyl-4-(2-phenylmethoxyphenyl)-1H-pyridazin-6-one (CID 69398992) is 5-[2-(3,4-difluorophenyl)ethenyl]-3-methyl-4-(2-phenylmethoxyphenyl)-1H-pyridazin-6-one.
What is the SMILES notation for 5-[2-(3,4-difluorophenyl)ethenyl]-3-methyl-4-(2-phenylmethoxyphenyl)-1H-pyridazin-6-one?
The canonical SMILES for 5-[2-(3,4-difluorophenyl)ethenyl]-3-methyl-4-(2-phenylmethoxyphenyl)-1H-pyridazin-6-one is Cc1n[nH]c(=O)c(C=Cc2ccc(F)c(F)c2)c1-c1ccccc1OCc1ccccc1.
What is the InChIKey of 5-[2-(3,4-difluorophenyl)ethenyl]-3-methyl-4-(2-phenylmethoxyphenyl)-1H-pyridazin-6-one?
The InChIKey is XMGBIFGDZKQTLF-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H20F2N2O2/c1-17-25(20-9-5-6-10-24(20)32-16-19-7-3-2-4-8-19)21(26(31)30-29-17)13-11-18-12-14-22(27)23(28)15-18/h2-15H,16H2,1H3,(H,30,31).
What are the key properties of 5-[2-(3,4-difluorophenyl)ethenyl]-3-methyl-4-(2-phenylmethoxyphenyl)-1H-pyridazin-6-one?
5-[2-(3,4-difluorophenyl)ethenyl]-3-methyl-4-(2-phenylmethoxyphenyl)-1H-pyridazin-6-one has a molecular weight of 430.45 g/mol, XLogP of 5.77, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[2-(3,4-difluorophenyl)ethenyl]-3-methyl-4-(2-phenylmethoxyphenyl)-1H-pyridazin-6-one is sourced from PubChem (CID 69398992), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).