bis[2,2-difluoro-3-[3-fluoro-2-methyl-4-(4-methyl-6-oxo-4,5-dihydro-1H-pyridazin-3-yl)phenoxy]propyl] benzene-1,4-dicarboxylate

C38H36F6N4O8 — CID 175235293

IUPACbis[2,2-difluoro-3-[3-fluoro-2-methyl-4-(4-methyl-6-oxo-4,5-dihydro-1H-pyridazin-3-yl)phenoxy]propyl] benzene-1,4-dicarboxylate
SMILESCc1c(OCC(F)(F)COC(=O)c2ccc(C(=O)OCC(F)(F)COc3ccc(C4=NNC(=O)CC4C)c(F)c3C)cc2)ccc(C2=NNC(=O)CC2C)c1F
InChIInChI=1S/C38H36F6N4O8/c1-19-13-29(49)45-47-33(19)25-9-11-27(21(3)31(25)39)53-15-37(41,42)17-55-35(51)23-5-7-24(8-6-23)36(52)56-18-38(43,44)16-54-28-12-10-26(32(40)22(28)4)34-20(2)14-30(50)46-48-34/h5-12,19-20H,13-18H2,1-4H3,(H,45,49)(H,46,50)
InChIKeySQJWYYSBEVXYBR-UHFFFAOYSA-N
MW790.71 g/mol
LogP6.04
Rot. Bonds14

About bis[2,2-difluoro-3-[3-fluoro-2-methyl-4-(4-methyl-6-oxo-4,5-dihydro-1H-pyridazin-3-yl)phenoxy]propyl] benzene-1,4-dicarboxylate

bis[2,2-difluoro-3-[3-fluoro-2-methyl-4-(4-methyl-6-oxo-4,5-dihydro-1H-pyridazin-3-yl)phenoxy]propyl] benzene-1,4-dicarboxylate (PubChem CID 175235293) has the molecular formula C38H36F6N4O8 and a molecular weight of 790.71 g/mol. Its IUPAC name is bis[2,2-difluoro-3-[3-fluoro-2-methyl-4-(4-methyl-6-oxo-4,5-dihydro-1H-pyridazin-3-yl)phenoxy]propyl] benzene-1,4-dicarboxylate.

Molecular Properties

Compound Namebis[2,2-difluoro-3-[3-fluoro-2-methyl-4-(4-methyl-6-oxo-4,5-dihydro-1H-pyridazin-3-yl)phenoxy]propyl] benzene-1,4-dicarboxylate
PubChem CID175235293
Molecular FormulaC38H36F6N4O8
Molecular Weight790.71 g/mol
Exact Mass790.24
IUPAC Namebis[2,2-difluoro-3-[3-fluoro-2-methyl-4-(4-methyl-6-oxo-4,5-dihydro-1H-pyridazin-3-yl)phenoxy]propyl] benzene-1,4-dicarboxylate
SMILESCc1c(OCC(F)(F)COC(=O)c2ccc(C(=O)OCC(F)(F)COc3ccc(C4=NNC(=O)CC4C)c(F)c3C)cc2)ccc(C2=NNC(=O)CC2C)c1F
InChIInChI=1S/C38H36F6N4O8/c1-19-13-29(49)45-47-33(19)25-9-11-27(21(3)31(25)39)53-15-37(41,42)17-55-35(51)23-5-7-24(8-6-23)36(52)56-18-38(43,44)16-54-28-12-10-26(32(40)22(28)4)34-20(2)14-30(50)46-48-34/h5-12,19-20H,13-18H2,1-4H3,(H,45,49)(H,46,50)
InChIKeySQJWYYSBEVXYBR-UHFFFAOYSA-N
XLogP6.04
TPSA153.98 Ų
H-Bond Donors2
H-Bond Acceptors10
Rotatable Bonds14
Heavy Atoms56
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500790.71
LogP ≤ 56.04
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1010

Analyze bis[2,2-difluoro-3-[3-fluoro-2-methyl-4-(4-methyl-6-oxo-4,5-dihydro-1H-pyridazin-3-yl)phenoxy]propyl] benzene-1,4-dicarboxylate with MolForge

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Related Compounds

[2,2-difluoro-3-[3-fluoro-2-methyl-4-(4-methyl-6-oxo-4,5-dihydro-1H-pyridazin-3-yl)phenoxy]propyl] methanesulfonate
CID 137378194
3-[3-chloro-4-(2,2-difluoro-3-hydroxypropoxy)-2-fluorophenyl]-4-methyl-4,5-dihydro-1H-pyridazin-6-one
CID 137378012
[3-[2-chloro-3-fluoro-4-(4-methyl-6-oxo-4,5-dihydro-1H-pyridazin-3-yl)phenoxy]-2,2-difluoropropyl] methanesulfonate
CID 137377986
3-[2-hydroxy-4-(2-hydroxy-2-methylpropoxy)-3-methylphenyl]-4-methyl-4,5-dihydro-1H-pyridazin-6-one
CID 137377976
3-[3-chloro-2-fluoro-4-(3-hydroxy-2,2-dimethylpropoxy)phenyl]-4-methyl-4,5-dihydro-1H-pyridazin-6-one
CID 137378225
3-[3-chloro-4-(2,2-difluoro-3-hydroxypropoxy)-2-hydroxyphenyl]-4-methyl-4,5-dihydro-1H-pyridazin-6-one
CID 137378182
3-[2-hydroxy-4-(3-hydroxypropoxy)-3-methylphenyl]-4-methyl-4,5-dihydro-1H-pyridazin-6-one
CID 137378260
3-[2,3-difluoro-4-[(Z)-4-hydroxybut-2-enoxy]phenyl]-4-methyl-4,5-dihydro-1H-pyridazin-6-one
CID 137378096
3-[2,3-difluoro-4-[[1-(hydroxymethyl)cyclopropyl]methoxy]phenyl]-4-methyl-4,5-dihydro-1H-pyridazin-6-one
CID 137378205
3-[3-chloro-2-fluoro-4-[[(1S,2S)-2-(hydroxymethyl)cyclopropyl]methoxy]phenyl]-4-methyl-4,5-dihydro-1H-pyridazin-6-one
CID 137377951
4-(4-methyl-6-oxo-4,5-dihydro-1H-pyridazin-3-yl)benzamide
CID 14623690
2-[4-[2,3-difluoro-4-(4-methyl-6-oxo-4,5-dihydro-1H-pyridazin-3-yl)phenoxy]butyl]-6-[7-methoxy-2-(trifluoromethyl)-1-benzofuran-4-yl]pyridazin-3-one
CID 59376551

Frequently Asked Questions

What is the IUPAC name of bis[2,2-difluoro-3-[3-fluoro-2-methyl-4-(4-methyl-6-oxo-4,5-dihydro-1H-pyridazin-3-yl)phenoxy]propyl] benzene-1,4-dicarboxylate?
The IUPAC name of bis[2,2-difluoro-3-[3-fluoro-2-methyl-4-(4-methyl-6-oxo-4,5-dihydro-1H-pyridazin-3-yl)phenoxy]propyl] benzene-1,4-dicarboxylate (CID 175235293) is bis[2,2-difluoro-3-[3-fluoro-2-methyl-4-(4-methyl-6-oxo-4,5-dihydro-1H-pyridazin-3-yl)phenoxy]propyl] benzene-1,4-dicarboxylate.
What is the SMILES notation for bis[2,2-difluoro-3-[3-fluoro-2-methyl-4-(4-methyl-6-oxo-4,5-dihydro-1H-pyridazin-3-yl)phenoxy]propyl] benzene-1,4-dicarboxylate?
The canonical SMILES for bis[2,2-difluoro-3-[3-fluoro-2-methyl-4-(4-methyl-6-oxo-4,5-dihydro-1H-pyridazin-3-yl)phenoxy]propyl] benzene-1,4-dicarboxylate is Cc1c(OCC(F)(F)COC(=O)c2ccc(C(=O)OCC(F)(F)COc3ccc(C4=NNC(=O)CC4C)c(F)c3C)cc2)ccc(C2=NNC(=O)CC2C)c1F.
What is the InChIKey of bis[2,2-difluoro-3-[3-fluoro-2-methyl-4-(4-methyl-6-oxo-4,5-dihydro-1H-pyridazin-3-yl)phenoxy]propyl] benzene-1,4-dicarboxylate?
The InChIKey is SQJWYYSBEVXYBR-UHFFFAOYSA-N. The full InChI is InChI=1S/C38H36F6N4O8/c1-19-13-29(49)45-47-33(19)25-9-11-27(21(3)31(25)39)53-15-37(41,42)17-55-35(51)23-5-7-24(8-6-23)36(52)56-18-38(43,44)16-54-28-12-10-26(32(40)22(28)4)34-20(2)14-30(50)46-48-34/h5-12,19-20H,13-18H2,1-4H3,(H,45,49)(H,46,50).
What are the key properties of bis[2,2-difluoro-3-[3-fluoro-2-methyl-4-(4-methyl-6-oxo-4,5-dihydro-1H-pyridazin-3-yl)phenoxy]propyl] benzene-1,4-dicarboxylate?
bis[2,2-difluoro-3-[3-fluoro-2-methyl-4-(4-methyl-6-oxo-4,5-dihydro-1H-pyridazin-3-yl)phenoxy]propyl] benzene-1,4-dicarboxylate has a molecular weight of 790.71 g/mol, XLogP of 6.04, 14 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for bis[2,2-difluoro-3-[3-fluoro-2-methyl-4-(4-methyl-6-oxo-4,5-dihydro-1H-pyridazin-3-yl)phenoxy]propyl] benzene-1,4-dicarboxylate is sourced from PubChem (CID 175235293), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).