bis[[3-[[4-chloro-3-(3,5-dicyanophenoxy)-2-fluorophenyl]methyl]-5-methyl-6-oxopyridazin-1-yl]methyl] butanedioate

C46H30Cl2F2N8O8 — CID 87872812

IUPACbis[[3-[[4-chloro-3-(3,5-dicyanophenoxy)-2-fluorophenyl]methyl]-5-methyl-6-oxopyridazin-1-yl]methyl] butanedioate
SMILESCc1cc(Cc2ccc(Cl)c(Oc3cc(C#N)cc(C#N)c3)c2F)nn(COC(=O)CCC(=O)OCn2nc(Cc3ccc(Cl)c(Oc4cc(C#N)cc(C#N)c4)c3F)cc(C)c2=O)c1=O
InChIInChI=1S/C46H30Cl2F2N8O8/c1-25-9-33(17-31-3-5-37(47)43(41(31)49)65-35-13-27(19-51)11-28(14-35)20-52)55-57(45(25)61)23-63-39(59)7-8-40(60)64-24-58-46(62)26(2)10-34(56-58)18-32-4-6-38(48)44(42(32)50)66-36-15-29(21-53)12-30(16-36)22-54/h3-6,9-16H,7-8,17-18,23-24H2,1-2H3
InChIKeyJSEOACDFJYSBFK-UHFFFAOYSA-N
MW931.70 g/mol
LogP7.74
Rot. Bonds15

About bis[[3-[[4-chloro-3-(3,5-dicyanophenoxy)-2-fluorophenyl]methyl]-5-methyl-6-oxopyridazin-1-yl]methyl] butanedioate

bis[[3-[[4-chloro-3-(3,5-dicyanophenoxy)-2-fluorophenyl]methyl]-5-methyl-6-oxopyridazin-1-yl]methyl] butanedioate (PubChem CID 87872812) has the molecular formula C46H30Cl2F2N8O8 and a molecular weight of 931.70 g/mol. Its IUPAC name is bis[[3-[[4-chloro-3-(3,5-dicyanophenoxy)-2-fluorophenyl]methyl]-5-methyl-6-oxopyridazin-1-yl]methyl] butanedioate.

Molecular Properties

Compound Namebis[[3-[[4-chloro-3-(3,5-dicyanophenoxy)-2-fluorophenyl]methyl]-5-methyl-6-oxopyridazin-1-yl]methyl] butanedioate
PubChem CID87872812
Molecular FormulaC46H30Cl2F2N8O8
Molecular Weight931.70 g/mol
Exact Mass930.15
IUPAC Namebis[[3-[[4-chloro-3-(3,5-dicyanophenoxy)-2-fluorophenyl]methyl]-5-methyl-6-oxopyridazin-1-yl]methyl] butanedioate
SMILESCc1cc(Cc2ccc(Cl)c(Oc3cc(C#N)cc(C#N)c3)c2F)nn(COC(=O)CCC(=O)OCn2nc(Cc3ccc(Cl)c(Oc4cc(C#N)cc(C#N)c4)c3F)cc(C)c2=O)c1=O
InChIInChI=1S/C46H30Cl2F2N8O8/c1-25-9-33(17-31-3-5-37(47)43(41(31)49)65-35-13-27(19-51)11-28(14-35)20-52)55-57(45(25)61)23-63-39(59)7-8-40(60)64-24-58-46(62)26(2)10-34(56-58)18-32-4-6-38(48)44(42(32)50)66-36-15-29(21-53)12-30(16-36)22-54/h3-6,9-16H,7-8,17-18,23-24H2,1-2H3
InChIKeyJSEOACDFJYSBFK-UHFFFAOYSA-N
XLogP7.74
TPSA236.00 Ų
H-Bond Donors
H-Bond Acceptors16
Rotatable Bonds15
Heavy Atoms66
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500931.70
LogP ≤ 57.74
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1016

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Related Compounds

4-[[3-[[4-chloro-3-(3,5-dicyanophenoxy)-2-fluorophenyl]methyl]-5-methyl-6-oxopyridazin-1-yl]methoxy]-4-oxobutanoic acid
CID 11976092
4-[[3-[[4-chloro-3-(3-cyano-5-fluorophenoxy)-2-fluorophenyl]methyl]-5-methyl-6-oxopyridazin-1-yl]methoxy]-4-oxobutanoic acid
CID 11976317
4-[[3-[[4-chloro-3-(3,5-dicyanophenoxy)-2-fluorophenyl]methyl]-5-methyl-6-oxopyridazin-1-yl]methoxy]-4-oxobut-2-enoic acid
CID 73159042
CID 69410455
CID 69410455
[3-[[4-chloro-3-(3,5-dicyanophenoxy)-2-fluorophenyl]methyl]-5-methyl-6-oxopyridazin-1-yl]methyl pyridine-3-carboxylate
CID 44571561
bis[[3-[[4-chloro-3-(3,5-dicyanophenoxy)-2-fluorophenyl]methyl]-4-methyl-5-oxo-1,2,4-triazol-1-yl]methyl] butanedioate
CID 87792171
3-[6-chloro-2-fluoro-3-[[1-(hydroxymethyl)-5-methyl-6-oxopyridazin-3-yl]methyl]phenoxy]-5-isocyanobenzonitrile
CID 58981767
5-[6-chloro-2-fluoro-3-[(5-methyl-6-oxo-1H-pyridazin-3-yl)methyl]phenoxy]benzene-1,3-dicarbonitrile
CID 11372828
3-[6-chloro-2-fluoro-3-[[1-(hydroxymethyl)-5-methyl-6-oxopyridazin-3-yl]methyl]phenoxy]-5-isocyanobenzonitrile;3-[6-chloro-2-fluoro-3-[(5-methyl-6-oxo-1H-pyridazin-3-yl)methyl]phenoxy]-5-isocyanobenzonitrile;iodide
CID 160823279
ethyl 2-[4-chloro-3-(3,5-dicyanophenoxy)-2-fluorophenyl]acetate
CID 66999191
bis[[3-[[3-(3-chloro-5-cyanophenoxy)-2-fluoro-4-methoxyphenyl]methyl]-4-methyl-5-oxo-1,2,4-triazol-1-yl]methyl] butanedioate
CID 87792046
3-[3-[[4-chloro-3-(3-chloro-5-cyanophenoxy)-2-fluorophenyl]methyl]-4-methyl-5-oxo-1,2,4-triazol-1-yl]propanoic acid
CID 172797831

Frequently Asked Questions

What is the IUPAC name of bis[[3-[[4-chloro-3-(3,5-dicyanophenoxy)-2-fluorophenyl]methyl]-5-methyl-6-oxopyridazin-1-yl]methyl] butanedioate?
The IUPAC name of bis[[3-[[4-chloro-3-(3,5-dicyanophenoxy)-2-fluorophenyl]methyl]-5-methyl-6-oxopyridazin-1-yl]methyl] butanedioate (CID 87872812) is bis[[3-[[4-chloro-3-(3,5-dicyanophenoxy)-2-fluorophenyl]methyl]-5-methyl-6-oxopyridazin-1-yl]methyl] butanedioate.
What is the SMILES notation for bis[[3-[[4-chloro-3-(3,5-dicyanophenoxy)-2-fluorophenyl]methyl]-5-methyl-6-oxopyridazin-1-yl]methyl] butanedioate?
The canonical SMILES for bis[[3-[[4-chloro-3-(3,5-dicyanophenoxy)-2-fluorophenyl]methyl]-5-methyl-6-oxopyridazin-1-yl]methyl] butanedioate is Cc1cc(Cc2ccc(Cl)c(Oc3cc(C#N)cc(C#N)c3)c2F)nn(COC(=O)CCC(=O)OCn2nc(Cc3ccc(Cl)c(Oc4cc(C#N)cc(C#N)c4)c3F)cc(C)c2=O)c1=O.
What is the InChIKey of bis[[3-[[4-chloro-3-(3,5-dicyanophenoxy)-2-fluorophenyl]methyl]-5-methyl-6-oxopyridazin-1-yl]methyl] butanedioate?
The InChIKey is JSEOACDFJYSBFK-UHFFFAOYSA-N. The full InChI is InChI=1S/C46H30Cl2F2N8O8/c1-25-9-33(17-31-3-5-37(47)43(41(31)49)65-35-13-27(19-51)11-28(14-35)20-52)55-57(45(25)61)23-63-39(59)7-8-40(60)64-24-58-46(62)26(2)10-34(56-58)18-32-4-6-38(48)44(42(32)50)66-36-15-29(21-53)12-30(16-36)22-54/h3-6,9-16H,7-8,17-18,23-24H2,1-2H3.
What are the key properties of bis[[3-[[4-chloro-3-(3,5-dicyanophenoxy)-2-fluorophenyl]methyl]-5-methyl-6-oxopyridazin-1-yl]methyl] butanedioate?
bis[[3-[[4-chloro-3-(3,5-dicyanophenoxy)-2-fluorophenyl]methyl]-5-methyl-6-oxopyridazin-1-yl]methyl] butanedioate has a molecular weight of 931.70 g/mol, XLogP of 7.74, 15 rotatable bonds, 0 hydrogen bond donors, and 16 hydrogen bond acceptors.
Where does this data come from?
All data for bis[[3-[[4-chloro-3-(3,5-dicyanophenoxy)-2-fluorophenyl]methyl]-5-methyl-6-oxopyridazin-1-yl]methyl] butanedioate is sourced from PubChem (CID 87872812), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).