diethyl 2-[[3-(dimethylcarbamoyl)-2,6-difluoro-4-[[2-methyl-6-[4-(trifluoromethyl)phenyl]benzoyl]amino]phenoxy]carbonyloxymethyl]-2-thiophen-2-ylpropanedioate

C37H33F5N2O9S — CID 58706411

IUPACdiethyl 2-[[3-(dimethylcarbamoyl)-2,6-difluoro-4-[[2-methyl-6-[4-(trifluoromethyl)phenyl]benzoyl]amino]phenoxy]carbonyloxymethyl]-2-thiophen-2-ylpropanedioate
SMILESCCOC(=O)C(COC(=O)Oc1c(F)cc(NC(=O)c2c(C)cccc2-c2ccc(C(F)(F)F)cc2)c(C(=O)N(C)C)c1F)(C(=O)OCC)c1cccs1
InChIInChI=1S/C37H33F5N2O9S/c1-6-50-33(47)36(34(48)51-7-2,26-12-9-17-54-26)19-52-35(49)53-30-24(38)18-25(28(29(30)39)32(46)44(4)5)43-31(45)27-20(3)10-8-11-23(27)21-13-15-22(16-14-21)37(40,41)42/h8-18H,6-7,19H2,1-5H3,(H,43,45)
InChIKeyDOCBLFQUQLUKJY-UHFFFAOYSA-N
MW776.73 g/mol
LogP7.55
Rot. Bonds12

About diethyl 2-[[3-(dimethylcarbamoyl)-2,6-difluoro-4-[[2-methyl-6-[4-(trifluoromethyl)phenyl]benzoyl]amino]phenoxy]carbonyloxymethyl]-2-thiophen-2-ylpropanedioate

diethyl 2-[[3-(dimethylcarbamoyl)-2,6-difluoro-4-[[2-methyl-6-[4-(trifluoromethyl)phenyl]benzoyl]amino]phenoxy]carbonyloxymethyl]-2-thiophen-2-ylpropanedioate (PubChem CID 58706411) has the molecular formula C37H33F5N2O9S and a molecular weight of 776.73 g/mol. Its IUPAC name is diethyl 2-[[3-(dimethylcarbamoyl)-2,6-difluoro-4-[[2-methyl-6-[4-(trifluoromethyl)phenyl]benzoyl]amino]phenoxy]carbonyloxymethyl]-2-thiophen-2-ylpropanedioate.

Molecular Properties

Compound Namediethyl 2-[[3-(dimethylcarbamoyl)-2,6-difluoro-4-[[2-methyl-6-[4-(trifluoromethyl)phenyl]benzoyl]amino]phenoxy]carbonyloxymethyl]-2-thiophen-2-ylpropanedioate
PubChem CID58706411
Molecular FormulaC37H33F5N2O9S
Molecular Weight776.73 g/mol
Exact Mass776.18
IUPAC Namediethyl 2-[[3-(dimethylcarbamoyl)-2,6-difluoro-4-[[2-methyl-6-[4-(trifluoromethyl)phenyl]benzoyl]amino]phenoxy]carbonyloxymethyl]-2-thiophen-2-ylpropanedioate
SMILESCCOC(=O)C(COC(=O)Oc1c(F)cc(NC(=O)c2c(C)cccc2-c2ccc(C(F)(F)F)cc2)c(C(=O)N(C)C)c1F)(C(=O)OCC)c1cccs1
InChIInChI=1S/C37H33F5N2O9S/c1-6-50-33(47)36(34(48)51-7-2,26-12-9-17-54-26)19-52-35(49)53-30-24(38)18-25(28(29(30)39)32(46)44(4)5)43-31(45)27-20(3)10-8-11-23(27)21-13-15-22(16-14-21)37(40,41)42/h8-18H,6-7,19H2,1-5H3,(H,43,45)
InChIKeyDOCBLFQUQLUKJY-UHFFFAOYSA-N
XLogP7.55
TPSA137.54 Ų
H-Bond Donors1
H-Bond Acceptors10
Rotatable Bonds12
Heavy Atoms54
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500776.73
LogP ≤ 57.55
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

Structural Alerts{'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}, {'alert_name': 'phenyl_carbonate', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of diethyl 2-[[3-(dimethylcarbamoyl)-2,6-difluoro-4-[[2-methyl-6-[4-(trifluoromethyl)phenyl]benzoyl]amino]phenoxy]carbonyloxymethyl]-2-thiophen-2-ylpropanedioate?
The IUPAC name of diethyl 2-[[3-(dimethylcarbamoyl)-2,6-difluoro-4-[[2-methyl-6-[4-(trifluoromethyl)phenyl]benzoyl]amino]phenoxy]carbonyloxymethyl]-2-thiophen-2-ylpropanedioate (CID 58706411) is diethyl 2-[[3-(dimethylcarbamoyl)-2,6-difluoro-4-[[2-methyl-6-[4-(trifluoromethyl)phenyl]benzoyl]amino]phenoxy]carbonyloxymethyl]-2-thiophen-2-ylpropanedioate.
What is the SMILES notation for diethyl 2-[[3-(dimethylcarbamoyl)-2,6-difluoro-4-[[2-methyl-6-[4-(trifluoromethyl)phenyl]benzoyl]amino]phenoxy]carbonyloxymethyl]-2-thiophen-2-ylpropanedioate?
The canonical SMILES for diethyl 2-[[3-(dimethylcarbamoyl)-2,6-difluoro-4-[[2-methyl-6-[4-(trifluoromethyl)phenyl]benzoyl]amino]phenoxy]carbonyloxymethyl]-2-thiophen-2-ylpropanedioate is CCOC(=O)C(COC(=O)Oc1c(F)cc(NC(=O)c2c(C)cccc2-c2ccc(C(F)(F)F)cc2)c(C(=O)N(C)C)c1F)(C(=O)OCC)c1cccs1.
What is the InChIKey of diethyl 2-[[3-(dimethylcarbamoyl)-2,6-difluoro-4-[[2-methyl-6-[4-(trifluoromethyl)phenyl]benzoyl]amino]phenoxy]carbonyloxymethyl]-2-thiophen-2-ylpropanedioate?
The InChIKey is DOCBLFQUQLUKJY-UHFFFAOYSA-N. The full InChI is InChI=1S/C37H33F5N2O9S/c1-6-50-33(47)36(34(48)51-7-2,26-12-9-17-54-26)19-52-35(49)53-30-24(38)18-25(28(29(30)39)32(46)44(4)5)43-31(45)27-20(3)10-8-11-23(27)21-13-15-22(16-14-21)37(40,41)42/h8-18H,6-7,19H2,1-5H3,(H,43,45).
What are the key properties of diethyl 2-[[3-(dimethylcarbamoyl)-2,6-difluoro-4-[[2-methyl-6-[4-(trifluoromethyl)phenyl]benzoyl]amino]phenoxy]carbonyloxymethyl]-2-thiophen-2-ylpropanedioate?
diethyl 2-[[3-(dimethylcarbamoyl)-2,6-difluoro-4-[[2-methyl-6-[4-(trifluoromethyl)phenyl]benzoyl]amino]phenoxy]carbonyloxymethyl]-2-thiophen-2-ylpropanedioate has a molecular weight of 776.73 g/mol, XLogP of 7.55, 12 rotatable bonds, 1 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for diethyl 2-[[3-(dimethylcarbamoyl)-2,6-difluoro-4-[[2-methyl-6-[4-(trifluoromethyl)phenyl]benzoyl]amino]phenoxy]carbonyloxymethyl]-2-thiophen-2-ylpropanedioate is sourced from PubChem (CID 58706411), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).