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

C42H28Cl2F2N10O8 — CID 87792171

IUPACbis[[3-[[4-chloro-3-(3,5-dicyanophenoxy)-2-fluorophenyl]methyl]-4-methyl-5-oxo-1,2,4-triazol-1-yl]methyl] butanedioate
SMILESCn1c(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)n(C)c2=O)c1=O
InChIInChI=1S/C42H28Cl2F2N10O8/c1-53-33(15-27-3-5-31(43)39(37(27)45)63-29-11-23(17-47)9-24(12-29)18-48)51-55(41(53)59)21-61-35(57)7-8-36(58)62-22-56-42(60)54(2)34(52-56)16-28-4-6-32(44)40(38(28)46)64-30-13-25(19-49)10-26(14-30)20-50/h3-6,9-14H,7-8,15-16,21-22H2,1-2H3
InChIKeyOIUAPCTZIQQPOL-UHFFFAOYSA-N
MW909.65 g/mol
LogP5.80
Rot. Bonds15

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

bis[[3-[[4-chloro-3-(3,5-dicyanophenoxy)-2-fluorophenyl]methyl]-4-methyl-5-oxo-1,2,4-triazol-1-yl]methyl] butanedioate (PubChem CID 87792171) has the molecular formula C42H28Cl2F2N10O8 and a molecular weight of 909.65 g/mol. Its IUPAC name is bis[[3-[[4-chloro-3-(3,5-dicyanophenoxy)-2-fluorophenyl]methyl]-4-methyl-5-oxo-1,2,4-triazol-1-yl]methyl] butanedioate.

Molecular Properties

Compound Namebis[[3-[[4-chloro-3-(3,5-dicyanophenoxy)-2-fluorophenyl]methyl]-4-methyl-5-oxo-1,2,4-triazol-1-yl]methyl] butanedioate
PubChem CID87792171
Molecular FormulaC42H28Cl2F2N10O8
Molecular Weight909.65 g/mol
Exact Mass908.14
IUPAC Namebis[[3-[[4-chloro-3-(3,5-dicyanophenoxy)-2-fluorophenyl]methyl]-4-methyl-5-oxo-1,2,4-triazol-1-yl]methyl] butanedioate
SMILESCn1c(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)n(C)c2=O)c1=O
InChIInChI=1S/C42H28Cl2F2N10O8/c1-53-33(15-27-3-5-31(43)39(37(27)45)63-29-11-23(17-47)9-24(12-29)18-48)51-55(41(53)59)21-61-35(57)7-8-36(58)62-22-56-42(60)54(2)34(52-56)16-28-4-6-32(44)40(38(28)46)64-30-13-25(19-49)10-26(14-30)20-50/h3-6,9-14H,7-8,15-16,21-22H2,1-2H3
InChIKeyOIUAPCTZIQQPOL-UHFFFAOYSA-N
XLogP5.80
TPSA245.86 Ų
H-Bond Donors
H-Bond Acceptors18
Rotatable Bonds15
Heavy Atoms64
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500909.65
LogP ≤ 55.80
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1018

Analyze bis[[3-[[4-chloro-3-(3,5-dicyanophenoxy)-2-fluorophenyl]methyl]-4-methyl-5-oxo-1,2,4-triazol-1-yl]methyl] butanedioate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

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
bis[[3-[[4-chloro-3-(3,5-dicyanophenoxy)-2-fluorophenyl]methyl]-5-methyl-6-oxopyridazin-1-yl]methyl] butanedioate
CID 87872812
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
ethyl 2-[4-chloro-3-(3,5-dicyanophenoxy)-2-fluorophenyl]acetate
CID 66999191
[3-[[4-chloro-3-(3,5-dicyanophenoxy)-2-fluorophenyl]methyl]-5-methyl-6-oxopyridazin-1-yl]methyl pyridine-3-carboxylate
CID 44571561
CID 69410455
CID 69410455
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
CID 58981767
3-[6-chloro-2-fluoro-3-[(6-oxo-1H-pyridazin-3-yl)methyl]phenoxy]-5-methylbenzonitrile
CID 18440033

Frequently Asked Questions

What is the IUPAC name of bis[[3-[[4-chloro-3-(3,5-dicyanophenoxy)-2-fluorophenyl]methyl]-4-methyl-5-oxo-1,2,4-triazol-1-yl]methyl] butanedioate?
The IUPAC name of 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) is bis[[3-[[4-chloro-3-(3,5-dicyanophenoxy)-2-fluorophenyl]methyl]-4-methyl-5-oxo-1,2,4-triazol-1-yl]methyl] butanedioate.
What is the SMILES notation for bis[[3-[[4-chloro-3-(3,5-dicyanophenoxy)-2-fluorophenyl]methyl]-4-methyl-5-oxo-1,2,4-triazol-1-yl]methyl] butanedioate?
The canonical SMILES for bis[[3-[[4-chloro-3-(3,5-dicyanophenoxy)-2-fluorophenyl]methyl]-4-methyl-5-oxo-1,2,4-triazol-1-yl]methyl] butanedioate is Cn1c(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)n(C)c2=O)c1=O.
What is the InChIKey of bis[[3-[[4-chloro-3-(3,5-dicyanophenoxy)-2-fluorophenyl]methyl]-4-methyl-5-oxo-1,2,4-triazol-1-yl]methyl] butanedioate?
The InChIKey is OIUAPCTZIQQPOL-UHFFFAOYSA-N. The full InChI is InChI=1S/C42H28Cl2F2N10O8/c1-53-33(15-27-3-5-31(43)39(37(27)45)63-29-11-23(17-47)9-24(12-29)18-48)51-55(41(53)59)21-61-35(57)7-8-36(58)62-22-56-42(60)54(2)34(52-56)16-28-4-6-32(44)40(38(28)46)64-30-13-25(19-49)10-26(14-30)20-50/h3-6,9-14H,7-8,15-16,21-22H2,1-2H3.
What are the key properties of bis[[3-[[4-chloro-3-(3,5-dicyanophenoxy)-2-fluorophenyl]methyl]-4-methyl-5-oxo-1,2,4-triazol-1-yl]methyl] butanedioate?
bis[[3-[[4-chloro-3-(3,5-dicyanophenoxy)-2-fluorophenyl]methyl]-4-methyl-5-oxo-1,2,4-triazol-1-yl]methyl] butanedioate has a molecular weight of 909.65 g/mol, XLogP of 5.80, 15 rotatable bonds, 0 hydrogen bond donors, and 18 hydrogen bond acceptors.
Where does this data come from?
All data for bis[[3-[[4-chloro-3-(3,5-dicyanophenoxy)-2-fluorophenyl]methyl]-4-methyl-5-oxo-1,2,4-triazol-1-yl]methyl] butanedioate is sourced from PubChem (CID 87792171), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).