bis[[3-[[3-(3-chloro-5-cyanophenoxy)-2-fluoro-4-methoxyphenyl]methyl]-4-methyl-5-oxo-1,2,4-triazol-1-yl]methyl] butanedioate

C42H34Cl2F2N8O10 — CID 87792046

IUPACbis[[3-[[3-(3-chloro-5-cyanophenoxy)-2-fluoro-4-methoxyphenyl]methyl]-4-methyl-5-oxo-1,2,4-triazol-1-yl]methyl] butanedioate
SMILESCOc1ccc(Cc2nn(COC(=O)CCC(=O)OCn3nc(Cc4ccc(OC)c(Oc5cc(Cl)cc(C#N)c5)c4F)n(C)c3=O)c(=O)n2C)c(F)c1Oc1cc(Cl)cc(C#N)c1
InChIInChI=1S/C42H34Cl2F2N8O10/c1-51-33(15-25-5-7-31(59-3)39(37(25)45)63-29-13-23(19-47)11-27(43)17-29)49-53(41(51)57)21-61-35(55)9-10-36(56)62-22-54-42(58)52(2)34(50-54)16-26-6-8-32(60-4)40(38(26)46)64-30-14-24(20-48)12-28(44)18-30/h5-8,11-14,17-18H,9-10,15-16,21-22H2,1-4H3
InChIKeyMCPOKCBQGKQLCO-UHFFFAOYSA-N
MW919.68 g/mol
LogP6.07
Rot. Bonds17

About bis[[3-[[3-(3-chloro-5-cyanophenoxy)-2-fluoro-4-methoxyphenyl]methyl]-4-methyl-5-oxo-1,2,4-triazol-1-yl]methyl] butanedioate

bis[[3-[[3-(3-chloro-5-cyanophenoxy)-2-fluoro-4-methoxyphenyl]methyl]-4-methyl-5-oxo-1,2,4-triazol-1-yl]methyl] butanedioate (PubChem CID 87792046) has the molecular formula C42H34Cl2F2N8O10 and a molecular weight of 919.68 g/mol. Its IUPAC name is bis[[3-[[3-(3-chloro-5-cyanophenoxy)-2-fluoro-4-methoxyphenyl]methyl]-4-methyl-5-oxo-1,2,4-triazol-1-yl]methyl] butanedioate.

Molecular Properties

Compound Namebis[[3-[[3-(3-chloro-5-cyanophenoxy)-2-fluoro-4-methoxyphenyl]methyl]-4-methyl-5-oxo-1,2,4-triazol-1-yl]methyl] butanedioate
PubChem CID87792046
Molecular FormulaC42H34Cl2F2N8O10
Molecular Weight919.68 g/mol
Exact Mass918.17
IUPAC Namebis[[3-[[3-(3-chloro-5-cyanophenoxy)-2-fluoro-4-methoxyphenyl]methyl]-4-methyl-5-oxo-1,2,4-triazol-1-yl]methyl] butanedioate
SMILESCOc1ccc(Cc2nn(COC(=O)CCC(=O)OCn3nc(Cc4ccc(OC)c(Oc5cc(Cl)cc(C#N)c5)c4F)n(C)c3=O)c(=O)n2C)c(F)c1Oc1cc(Cl)cc(C#N)c1
InChIInChI=1S/C42H34Cl2F2N8O10/c1-51-33(15-25-5-7-31(59-3)39(37(25)45)63-29-13-23(19-47)11-27(43)17-29)49-53(41(51)57)21-61-35(55)9-10-36(56)62-22-54-42(58)52(2)34(50-54)16-26-6-8-32(60-4)40(38(26)46)64-30-14-24(20-48)12-28(44)18-30/h5-8,11-14,17-18H,9-10,15-16,21-22H2,1-4H3
InChIKeyMCPOKCBQGKQLCO-UHFFFAOYSA-N
XLogP6.07
TPSA216.74 Ų
H-Bond Donors
H-Bond Acceptors18
Rotatable Bonds17
Heavy Atoms64
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500919.68
LogP ≤ 56.07
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1018

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

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Related Compounds

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-[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
3-chloro-5-[2-fluoro-6-methoxy-3-(1H-pyrazolo[3,4-c]pyridazin-3-ylmethyl)phenoxy]benzonitrile
CID 90912515
ethyl 2-[3-(3-chloro-5-cyanophenoxy)-2-fluoro-4-methylphenyl]acetate
CID 66999330
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
3-chloro-5-[2-fluoro-3-[(4-methyl-5-methylsulfanyl-1,2,4-triazol-3-yl)methyl]-6-nitrophenoxy]benzonitrile
CID 25121987
3-chloro-5-[6-chloro-2-fluoro-3-[(4-methyl-5-oxo-1H-1,2,4-triazol-3-yl)methoxy]phenoxy]benzonitrile
CID 25027786
N-[[4-chloro-3-(3-chloro-5-cyanophenoxy)-2-fluorophenyl]methyl]-3-methyl-1,2-dihydroimidazole-2-carboxamide
CID 71044225
ethyl 2-[4-chloro-3-(3,5-dicyanophenoxy)-2-fluorophenyl]acetate
CID 66999191

Frequently Asked Questions

What is the IUPAC name of bis[[3-[[3-(3-chloro-5-cyanophenoxy)-2-fluoro-4-methoxyphenyl]methyl]-4-methyl-5-oxo-1,2,4-triazol-1-yl]methyl] butanedioate?
The IUPAC name of 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) is bis[[3-[[3-(3-chloro-5-cyanophenoxy)-2-fluoro-4-methoxyphenyl]methyl]-4-methyl-5-oxo-1,2,4-triazol-1-yl]methyl] butanedioate.
What is the SMILES notation for bis[[3-[[3-(3-chloro-5-cyanophenoxy)-2-fluoro-4-methoxyphenyl]methyl]-4-methyl-5-oxo-1,2,4-triazol-1-yl]methyl] butanedioate?
The canonical SMILES for bis[[3-[[3-(3-chloro-5-cyanophenoxy)-2-fluoro-4-methoxyphenyl]methyl]-4-methyl-5-oxo-1,2,4-triazol-1-yl]methyl] butanedioate is COc1ccc(Cc2nn(COC(=O)CCC(=O)OCn3nc(Cc4ccc(OC)c(Oc5cc(Cl)cc(C#N)c5)c4F)n(C)c3=O)c(=O)n2C)c(F)c1Oc1cc(Cl)cc(C#N)c1.
What is the InChIKey of bis[[3-[[3-(3-chloro-5-cyanophenoxy)-2-fluoro-4-methoxyphenyl]methyl]-4-methyl-5-oxo-1,2,4-triazol-1-yl]methyl] butanedioate?
The InChIKey is MCPOKCBQGKQLCO-UHFFFAOYSA-N. The full InChI is InChI=1S/C42H34Cl2F2N8O10/c1-51-33(15-25-5-7-31(59-3)39(37(25)45)63-29-13-23(19-47)11-27(43)17-29)49-53(41(51)57)21-61-35(55)9-10-36(56)62-22-54-42(58)52(2)34(50-54)16-26-6-8-32(60-4)40(38(26)46)64-30-14-24(20-48)12-28(44)18-30/h5-8,11-14,17-18H,9-10,15-16,21-22H2,1-4H3.
What are the key properties of bis[[3-[[3-(3-chloro-5-cyanophenoxy)-2-fluoro-4-methoxyphenyl]methyl]-4-methyl-5-oxo-1,2,4-triazol-1-yl]methyl] butanedioate?
bis[[3-[[3-(3-chloro-5-cyanophenoxy)-2-fluoro-4-methoxyphenyl]methyl]-4-methyl-5-oxo-1,2,4-triazol-1-yl]methyl] butanedioate has a molecular weight of 919.68 g/mol, XLogP of 6.07, 17 rotatable bonds, 0 hydrogen bond donors, and 18 hydrogen bond acceptors.
Where does this data come from?
All data for bis[[3-[[3-(3-chloro-5-cyanophenoxy)-2-fluoro-4-methoxyphenyl]methyl]-4-methyl-5-oxo-1,2,4-triazol-1-yl]methyl] butanedioate is sourced from PubChem (CID 87792046), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).