2-[2-[3-[[3-[2-[[5-[[4-[2-(2-acetyloxy-1,1-difluoroethoxy)-1,1,2,2-tetrafluoroethoxy]-3,3,4,4-tetrafluorobutoxy]carbonylamino]-1,3,3-trimethylcyclohexyl]methylcarbamoyloxy]ethoxy]propyl-dimethylsilyl]oxy-dimethylsilyl]propoxy]ethoxycarbonylamino]ethyl 2-methylprop-2-enoate

C43H71F10N3O15Si2 — CID 169316213

IUPAC2-[2-[3-[[3-[2-[[5-[[4-[2-(2-acetyloxy-1,1-difluoroethoxy)-1,1,2,2-tetrafluoroethoxy]-3,3,4,4-tetrafluorobutoxy]carbonylamino]-1,3,3-trimethylcyclohexyl]methylcarbamoyloxy]ethoxy]propyl-dimethylsilyl]oxy-dimethylsilyl]propoxy]ethoxycarbonylamino]ethyl 2-methylprop-2-enoate
SMILESC=C(C)C(=O)OCCNC(=O)OCCOCCC[Si](C)(C)O[Si](C)(C)CCCOCCOC(=O)NCC1(C)CC(NC(=O)OCCC(F)(F)C(F)(F)OC(F)(F)C(F)(F)OC(F)(F)COC(C)=O)CC(C)(C)C1
InChIInChI=1S/C43H71F10N3O15Si2/c1-30(2)33(58)64-18-14-54-34(59)66-21-19-62-15-11-23-72(7,8)71-73(9,10)24-12-16-63-20-22-67-35(60)55-28-38(6)26-32(25-37(4,5)27-38)56-36(61)65-17-13-39(44,45)41(48,49)70-43(52,53)42(50,51)69-40(46,47)29-68-31(3)57/h32H,1,11-29H2,2-10H3,(H,54,59)(H,55,60)(H,56,61)
InChIKeyTZHLRUWWDDVAPA-UHFFFAOYSA-N
MW1116.20 g/mol
LogP9.10
Rot. Bonds34

About 2-[2-[3-[[3-[2-[[5-[[4-[2-(2-acetyloxy-1,1-difluoroethoxy)-1,1,2,2-tetrafluoroethoxy]-3,3,4,4-tetrafluorobutoxy]carbonylamino]-1,3,3-trimethylcyclohexyl]methylcarbamoyloxy]ethoxy]propyl-dimethylsilyl]oxy-dimethylsilyl]propoxy]ethoxycarbonylamino]ethyl 2-methylprop-2-enoate

2-[2-[3-[[3-[2-[[5-[[4-[2-(2-acetyloxy-1,1-difluoroethoxy)-1,1,2,2-tetrafluoroethoxy]-3,3,4,4-tetrafluorobutoxy]carbonylamino]-1,3,3-trimethylcyclohexyl]methylcarbamoyloxy]ethoxy]propyl-dimethylsilyl]oxy-dimethylsilyl]propoxy]ethoxycarbonylamino]ethyl 2-methylprop-2-enoate (PubChem CID 169316213) has the molecular formula C43H71F10N3O15Si2 and a molecular weight of 1116.20 g/mol. Its IUPAC name is 2-[2-[3-[[3-[2-[[5-[[4-[2-(2-acetyloxy-1,1-difluoroethoxy)-1,1,2,2-tetrafluoroethoxy]-3,3,4,4-tetrafluorobutoxy]carbonylamino]-1,3,3-trimethylcyclohexyl]methylcarbamoyloxy]ethoxy]propyl-dimethylsilyl]oxy-dimethylsilyl]propoxy]ethoxycarbonylamino]ethyl 2-methylprop-2-enoate.

Molecular Properties

Compound Name2-[2-[3-[[3-[2-[[5-[[4-[2-(2-acetyloxy-1,1-difluoroethoxy)-1,1,2,2-tetrafluoroethoxy]-3,3,4,4-tetrafluorobutoxy]carbonylamino]-1,3,3-trimethylcyclohexyl]methylcarbamoyloxy]ethoxy]propyl-dimethylsilyl]oxy-dimethylsilyl]propoxy]ethoxycarbonylamino]ethyl 2-methylprop-2-enoate
PubChem CID169316213
Molecular FormulaC43H71F10N3O15Si2
Molecular Weight1116.20 g/mol
Exact Mass1115.43
IUPAC Name2-[2-[3-[[3-[2-[[5-[[4-[2-(2-acetyloxy-1,1-difluoroethoxy)-1,1,2,2-tetrafluoroethoxy]-3,3,4,4-tetrafluorobutoxy]carbonylamino]-1,3,3-trimethylcyclohexyl]methylcarbamoyloxy]ethoxy]propyl-dimethylsilyl]oxy-dimethylsilyl]propoxy]ethoxycarbonylamino]ethyl 2-methylprop-2-enoate
SMILESC=C(C)C(=O)OCCNC(=O)OCCOCCC[Si](C)(C)O[Si](C)(C)CCCOCCOC(=O)NCC1(C)CC(NC(=O)OCCC(F)(F)C(F)(F)OC(F)(F)C(F)(F)OC(F)(F)COC(C)=O)CC(C)(C)C1
InChIInChI=1S/C43H71F10N3O15Si2/c1-30(2)33(58)64-18-14-54-34(59)66-21-19-62-15-11-23-72(7,8)71-73(9,10)24-12-16-63-20-22-67-35(60)55-28-38(6)26-32(25-37(4,5)27-38)56-36(61)65-17-13-39(44,45)41(48,49)70-43(52,53)42(50,51)69-40(46,47)29-68-31(3)57/h32H,1,11-29H2,2-10H3,(H,54,59)(H,55,60)(H,56,61)
InChIKeyTZHLRUWWDDVAPA-UHFFFAOYSA-N
XLogP9.10
TPSA213.74 Ų
H-Bond Donors3
H-Bond Acceptors15
Rotatable Bonds34
Heavy Atoms73
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001116.20
LogP ≤ 59.10
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1015

Computed Properties (RDKit)

Structural Alerts{'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'heavy_metal', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'Perfluorinated_chain', 'substructure': 'N/A'}

Analyze 2-[2-[3-[[3-[2-[[5-[[4-[2-(2-acetyloxy-1,1-difluoroethoxy)-1,1,2,2-tetrafluoroethoxy]-3,3,4,4-tetrafluorobutoxy]carbonylamino]-1,3,3-trimethylcyclohexyl]methylcarbamoyloxy]ethoxy]propyl-dimethylsilyl]oxy-dimethylsilyl]propoxy]ethoxycarbonylamino]ethyl 2-methylprop-2-enoate with MolForge

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Frequently Asked Questions

What is the IUPAC name of 2-[2-[3-[[3-[2-[[5-[[4-[2-(2-acetyloxy-1,1-difluoroethoxy)-1,1,2,2-tetrafluoroethoxy]-3,3,4,4-tetrafluorobutoxy]carbonylamino]-1,3,3-trimethylcyclohexyl]methylcarbamoyloxy]ethoxy]propyl-dimethylsilyl]oxy-dimethylsilyl]propoxy]ethoxycarbonylamino]ethyl 2-methylprop-2-enoate?
The IUPAC name of 2-[2-[3-[[3-[2-[[5-[[4-[2-(2-acetyloxy-1,1-difluoroethoxy)-1,1,2,2-tetrafluoroethoxy]-3,3,4,4-tetrafluorobutoxy]carbonylamino]-1,3,3-trimethylcyclohexyl]methylcarbamoyloxy]ethoxy]propyl-dimethylsilyl]oxy-dimethylsilyl]propoxy]ethoxycarbonylamino]ethyl 2-methylprop-2-enoate (CID 169316213) is 2-[2-[3-[[3-[2-[[5-[[4-[2-(2-acetyloxy-1,1-difluoroethoxy)-1,1,2,2-tetrafluoroethoxy]-3,3,4,4-tetrafluorobutoxy]carbonylamino]-1,3,3-trimethylcyclohexyl]methylcarbamoyloxy]ethoxy]propyl-dimethylsilyl]oxy-dimethylsilyl]propoxy]ethoxycarbonylamino]ethyl 2-methylprop-2-enoate.
What is the SMILES notation for 2-[2-[3-[[3-[2-[[5-[[4-[2-(2-acetyloxy-1,1-difluoroethoxy)-1,1,2,2-tetrafluoroethoxy]-3,3,4,4-tetrafluorobutoxy]carbonylamino]-1,3,3-trimethylcyclohexyl]methylcarbamoyloxy]ethoxy]propyl-dimethylsilyl]oxy-dimethylsilyl]propoxy]ethoxycarbonylamino]ethyl 2-methylprop-2-enoate?
The canonical SMILES for 2-[2-[3-[[3-[2-[[5-[[4-[2-(2-acetyloxy-1,1-difluoroethoxy)-1,1,2,2-tetrafluoroethoxy]-3,3,4,4-tetrafluorobutoxy]carbonylamino]-1,3,3-trimethylcyclohexyl]methylcarbamoyloxy]ethoxy]propyl-dimethylsilyl]oxy-dimethylsilyl]propoxy]ethoxycarbonylamino]ethyl 2-methylprop-2-enoate is C=C(C)C(=O)OCCNC(=O)OCCOCCC[Si](C)(C)O[Si](C)(C)CCCOCCOC(=O)NCC1(C)CC(NC(=O)OCCC(F)(F)C(F)(F)OC(F)(F)C(F)(F)OC(F)(F)COC(C)=O)CC(C)(C)C1.
What is the InChIKey of 2-[2-[3-[[3-[2-[[5-[[4-[2-(2-acetyloxy-1,1-difluoroethoxy)-1,1,2,2-tetrafluoroethoxy]-3,3,4,4-tetrafluorobutoxy]carbonylamino]-1,3,3-trimethylcyclohexyl]methylcarbamoyloxy]ethoxy]propyl-dimethylsilyl]oxy-dimethylsilyl]propoxy]ethoxycarbonylamino]ethyl 2-methylprop-2-enoate?
The InChIKey is TZHLRUWWDDVAPA-UHFFFAOYSA-N. The full InChI is InChI=1S/C43H71F10N3O15Si2/c1-30(2)33(58)64-18-14-54-34(59)66-21-19-62-15-11-23-72(7,8)71-73(9,10)24-12-16-63-20-22-67-35(60)55-28-38(6)26-32(25-37(4,5)27-38)56-36(61)65-17-13-39(44,45)41(48,49)70-43(52,53)42(50,51)69-40(46,47)29-68-31(3)57/h32H,1,11-29H2,2-10H3,(H,54,59)(H,55,60)(H,56,61).
What are the key properties of 2-[2-[3-[[3-[2-[[5-[[4-[2-(2-acetyloxy-1,1-difluoroethoxy)-1,1,2,2-tetrafluoroethoxy]-3,3,4,4-tetrafluorobutoxy]carbonylamino]-1,3,3-trimethylcyclohexyl]methylcarbamoyloxy]ethoxy]propyl-dimethylsilyl]oxy-dimethylsilyl]propoxy]ethoxycarbonylamino]ethyl 2-methylprop-2-enoate?
2-[2-[3-[[3-[2-[[5-[[4-[2-(2-acetyloxy-1,1-difluoroethoxy)-1,1,2,2-tetrafluoroethoxy]-3,3,4,4-tetrafluorobutoxy]carbonylamino]-1,3,3-trimethylcyclohexyl]methylcarbamoyloxy]ethoxy]propyl-dimethylsilyl]oxy-dimethylsilyl]propoxy]ethoxycarbonylamino]ethyl 2-methylprop-2-enoate has a molecular weight of 1116.20 g/mol, XLogP of 9.10, 34 rotatable bonds, 3 hydrogen bond donors, and 15 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-[3-[[3-[2-[[5-[[4-[2-(2-acetyloxy-1,1-difluoroethoxy)-1,1,2,2-tetrafluoroethoxy]-3,3,4,4-tetrafluorobutoxy]carbonylamino]-1,3,3-trimethylcyclohexyl]methylcarbamoyloxy]ethoxy]propyl-dimethylsilyl]oxy-dimethylsilyl]propoxy]ethoxycarbonylamino]ethyl 2-methylprop-2-enoate is sourced from PubChem (CID 169316213), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).