[2-[1-[[3-[[2-[4-(3,3-difluoro-4-hydroxy-2-phosphanylbutan-2-yl)oxy-3,3,4,4-tetrafluoro-2-methylbutan-2-yl]oxy-2,2-difluoroethoxy]carbonylamino]-3,5,5-trimethylcyclohexyl]methylamino]-2-methyl-1-oxopropan-2-yl]oxy-3-prop-2-enoyloxy-2-(prop-2-enoyloxymethyl)propyl] prop-2-enoate

C39H57F8N2O13P — CID 167206404

IUPAC[2-[1-[[3-[[2-[4-(3,3-difluoro-4-hydroxy-2-phosphanylbutan-2-yl)oxy-3,3,4,4-tetrafluoro-2-methylbutan-2-yl]oxy-2,2-difluoroethoxy]carbonylamino]-3,5,5-trimethylcyclohexyl]methylamino]-2-methyl-1-oxopropan-2-yl]oxy-3-prop-2-enoyloxy-2-(prop-2-enoyloxymethyl)propyl] prop-2-enoate
SMILESC=CC(=O)OCC(COC(=O)C=C)(COC(=O)C=C)OC(C)(C)C(=O)NCC1CC(C)(C)CC(C)(NC(=O)OCC(F)(F)OC(C)(C)C(F)(F)C(F)(F)OC(C)(P)C(F)(F)CO)C1
InChIInChI=1S/C39H57F8N2O13P/c1-12-25(51)56-20-35(21-57-26(52)13-2,22-58-27(53)14-3)60-31(6,7)28(54)48-17-24-15-30(4,5)18-33(10,16-24)49-29(55)59-23-37(42,43)61-32(8,9)38(44,45)39(46,47)62-34(11,63)36(40,41)19-50/h12-14,24,50H,1-3,15-23,63H2,4-11H3,(H,48,54)(H,49,55)
InChIKeyIGUNRSVORIRHJS-UHFFFAOYSA-N
MW944.84 g/mol
LogP5.99
Rot. Bonds25

About [2-[1-[[3-[[2-[4-(3,3-difluoro-4-hydroxy-2-phosphanylbutan-2-yl)oxy-3,3,4,4-tetrafluoro-2-methylbutan-2-yl]oxy-2,2-difluoroethoxy]carbonylamino]-3,5,5-trimethylcyclohexyl]methylamino]-2-methyl-1-oxopropan-2-yl]oxy-3-prop-2-enoyloxy-2-(prop-2-enoyloxymethyl)propyl] prop-2-enoate

[2-[1-[[3-[[2-[4-(3,3-difluoro-4-hydroxy-2-phosphanylbutan-2-yl)oxy-3,3,4,4-tetrafluoro-2-methylbutan-2-yl]oxy-2,2-difluoroethoxy]carbonylamino]-3,5,5-trimethylcyclohexyl]methylamino]-2-methyl-1-oxopropan-2-yl]oxy-3-prop-2-enoyloxy-2-(prop-2-enoyloxymethyl)propyl] prop-2-enoate (PubChem CID 167206404) has the molecular formula C39H57F8N2O13P and a molecular weight of 944.84 g/mol. Its IUPAC name is [2-[1-[[3-[[2-[4-(3,3-difluoro-4-hydroxy-2-phosphanylbutan-2-yl)oxy-3,3,4,4-tetrafluoro-2-methylbutan-2-yl]oxy-2,2-difluoroethoxy]carbonylamino]-3,5,5-trimethylcyclohexyl]methylamino]-2-methyl-1-oxopropan-2-yl]oxy-3-prop-2-enoyloxy-2-(prop-2-enoyloxymethyl)propyl] prop-2-enoate.

Molecular Properties

Compound Name[2-[1-[[3-[[2-[4-(3,3-difluoro-4-hydroxy-2-phosphanylbutan-2-yl)oxy-3,3,4,4-tetrafluoro-2-methylbutan-2-yl]oxy-2,2-difluoroethoxy]carbonylamino]-3,5,5-trimethylcyclohexyl]methylamino]-2-methyl-1-oxopropan-2-yl]oxy-3-prop-2-enoyloxy-2-(prop-2-enoyloxymethyl)propyl] prop-2-enoate
PubChem CID167206404
Molecular FormulaC39H57F8N2O13P
Molecular Weight944.84 g/mol
Exact Mass944.35
IUPAC Name[2-[1-[[3-[[2-[4-(3,3-difluoro-4-hydroxy-2-phosphanylbutan-2-yl)oxy-3,3,4,4-tetrafluoro-2-methylbutan-2-yl]oxy-2,2-difluoroethoxy]carbonylamino]-3,5,5-trimethylcyclohexyl]methylamino]-2-methyl-1-oxopropan-2-yl]oxy-3-prop-2-enoyloxy-2-(prop-2-enoyloxymethyl)propyl] prop-2-enoate
SMILESC=CC(=O)OCC(COC(=O)C=C)(COC(=O)C=C)OC(C)(C)C(=O)NCC1CC(C)(C)CC(C)(NC(=O)OCC(F)(F)OC(C)(C)C(F)(F)C(F)(F)OC(C)(P)C(F)(F)CO)C1
InChIInChI=1S/C39H57F8N2O13P/c1-12-25(51)56-20-35(21-57-26(52)13-2,22-58-27(53)14-3)60-31(6,7)28(54)48-17-24-15-30(4,5)18-33(10,16-24)49-29(55)59-23-37(42,43)61-32(8,9)38(44,45)39(46,47)62-34(11,63)36(40,41)19-50/h12-14,24,50H,1-3,15-23,63H2,4-11H3,(H,48,54)(H,49,55)
InChIKeyIGUNRSVORIRHJS-UHFFFAOYSA-N
XLogP5.99
TPSA194.25 Ų
H-Bond Donors3
H-Bond Acceptors13
Rotatable Bonds25
Heavy Atoms63
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500944.84
LogP ≤ 55.99
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1013

Computed Properties (RDKit)

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

Analyze [2-[1-[[3-[[2-[4-(3,3-difluoro-4-hydroxy-2-phosphanylbutan-2-yl)oxy-3,3,4,4-tetrafluoro-2-methylbutan-2-yl]oxy-2,2-difluoroethoxy]carbonylamino]-3,5,5-trimethylcyclohexyl]methylamino]-2-methyl-1-oxopropan-2-yl]oxy-3-prop-2-enoyloxy-2-(prop-2-enoyloxymethyl)propyl] prop-2-enoate with MolForge

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Related Compounds

[2-[5-[1,3-difluoro-3-(hydroxymethyl)-2-methylphosphiran-2-yl]oxy-3,3,4,4-tetrafluoro-2-methylpentan-2-yl]oxy-2,2-difluoroethyl] N-[1,3,3-trimethyl-5-[(2-methylpropanoylamino)methyl]cyclohexyl]carbamate
CID 155318364
[2-[5-[2-[2-[[2-[1,1-difluoro-2-[[3,3,5-trimethyl-5-(prop-2-enoyloxymethoxycarbonylamino)cyclohexyl]carbamoyloxy]ethoxy]-1,1,2,2-tetrafluoroethoxy]-difluoromethoxy]-2,2-difluoroethoxy]-2-oxoethyl]-1,3,3-trimethylcyclohexyl]acetyl]oxymethyl prop-2-enoate
CID 157245473
[2,2-difluoro-2-(1,1,2,2,3,3,4,4,5,5,6,6,6-tridecafluorohexoxy)ethyl] prop-2-enoate
CID 140957950
[2-[[2-[[5-(6-heptoxycarbonyloxyhexoxycarbonylamino)-1,3,3-trimethylcyclohexyl]carbamoyloxymethyl]-3-prop-2-enoyloxy-2-(prop-2-enoyloxymethyl)propoxy]methyl]-3-prop-2-enoyloxy-2-(prop-2-enoyloxymethyl)propyl] prop-2-enoate
CID 171462880
2-[[3,3,5-trimethyl-5-[[8-[[1,3,3-trimethyl-5-[[2-(2-methylprop-2-enoyloxy)ethoxycarbonylamino]methyl]cyclohexyl]carbamoyloxymethyl]-4-tricyclo[5.2.1.02,6]decanyl]methoxycarbonylamino]cyclohexyl]methylcarbamoyloxy]ethyl 2-methylprop-2-enoate
CID 101400793
[2-[2-[(1,1-difluoro-2-prop-2-enoyloxyethoxy)-difluoromethoxy]-1,1,2,2-tetrafluoroethoxy]-2,2-difluoroethyl] prop-2-enoate
CID 87065443
[2,2-bis(prop-2-enoyloxymethyl)-3-[[3,3,5-trimethyl-5-[[[4-[[1,3,3-trimethyl-5-[[3-prop-2-enoyloxy-2,2-bis(prop-2-enoyloxymethyl)propoxy]carbonylamino]cyclohexyl]methylcarbamoyloxymethyl]cyclohexyl]methoxycarbonylamino]methyl]cyclohexyl]carbamoyloxy]propyl] prop-2-enoate
CID 89457720
CID 58536587
CID 58536587
[2-[[2-[[3-[[4-(5-iodo-2-methylpentan-2-yl)oxy-2,3-dimethylbutan-2-yl]oxycarbonylamino]-3,5,5-trimethylcyclohexyl]carbamoyloxymethyl]-3-prop-2-enoyloxy-2-(prop-2-enoyloxymethyl)propoxy]methyl]-3-prop-2-enoyloxy-2-(prop-2-enoyloxymethyl)propyl] prop-2-enoate
CID 146638881
2,2,3,3,4,4,5,5,6,6,7,7-dodecafluorooctyl prop-2-enoate
CID 151064296
[2,3,3,3-tetrafluoro-2-(1,1,2,2,3,3,4,4,5,5,5-undecafluoropentoxy)propyl] prop-2-enoate
CID 71685931
2,2,3,3,4,4,5,5,6,6,7,7,8,8,9,9,9-heptadecafluorononyl prop-2-enoate
CID 3013855

Frequently Asked Questions

What is the IUPAC name of [2-[1-[[3-[[2-[4-(3,3-difluoro-4-hydroxy-2-phosphanylbutan-2-yl)oxy-3,3,4,4-tetrafluoro-2-methylbutan-2-yl]oxy-2,2-difluoroethoxy]carbonylamino]-3,5,5-trimethylcyclohexyl]methylamino]-2-methyl-1-oxopropan-2-yl]oxy-3-prop-2-enoyloxy-2-(prop-2-enoyloxymethyl)propyl] prop-2-enoate?
The IUPAC name of [2-[1-[[3-[[2-[4-(3,3-difluoro-4-hydroxy-2-phosphanylbutan-2-yl)oxy-3,3,4,4-tetrafluoro-2-methylbutan-2-yl]oxy-2,2-difluoroethoxy]carbonylamino]-3,5,5-trimethylcyclohexyl]methylamino]-2-methyl-1-oxopropan-2-yl]oxy-3-prop-2-enoyloxy-2-(prop-2-enoyloxymethyl)propyl] prop-2-enoate (CID 167206404) is [2-[1-[[3-[[2-[4-(3,3-difluoro-4-hydroxy-2-phosphanylbutan-2-yl)oxy-3,3,4,4-tetrafluoro-2-methylbutan-2-yl]oxy-2,2-difluoroethoxy]carbonylamino]-3,5,5-trimethylcyclohexyl]methylamino]-2-methyl-1-oxopropan-2-yl]oxy-3-prop-2-enoyloxy-2-(prop-2-enoyloxymethyl)propyl] prop-2-enoate.
What is the SMILES notation for [2-[1-[[3-[[2-[4-(3,3-difluoro-4-hydroxy-2-phosphanylbutan-2-yl)oxy-3,3,4,4-tetrafluoro-2-methylbutan-2-yl]oxy-2,2-difluoroethoxy]carbonylamino]-3,5,5-trimethylcyclohexyl]methylamino]-2-methyl-1-oxopropan-2-yl]oxy-3-prop-2-enoyloxy-2-(prop-2-enoyloxymethyl)propyl] prop-2-enoate?
The canonical SMILES for [2-[1-[[3-[[2-[4-(3,3-difluoro-4-hydroxy-2-phosphanylbutan-2-yl)oxy-3,3,4,4-tetrafluoro-2-methylbutan-2-yl]oxy-2,2-difluoroethoxy]carbonylamino]-3,5,5-trimethylcyclohexyl]methylamino]-2-methyl-1-oxopropan-2-yl]oxy-3-prop-2-enoyloxy-2-(prop-2-enoyloxymethyl)propyl] prop-2-enoate is C=CC(=O)OCC(COC(=O)C=C)(COC(=O)C=C)OC(C)(C)C(=O)NCC1CC(C)(C)CC(C)(NC(=O)OCC(F)(F)OC(C)(C)C(F)(F)C(F)(F)OC(C)(P)C(F)(F)CO)C1.
What is the InChIKey of [2-[1-[[3-[[2-[4-(3,3-difluoro-4-hydroxy-2-phosphanylbutan-2-yl)oxy-3,3,4,4-tetrafluoro-2-methylbutan-2-yl]oxy-2,2-difluoroethoxy]carbonylamino]-3,5,5-trimethylcyclohexyl]methylamino]-2-methyl-1-oxopropan-2-yl]oxy-3-prop-2-enoyloxy-2-(prop-2-enoyloxymethyl)propyl] prop-2-enoate?
The InChIKey is IGUNRSVORIRHJS-UHFFFAOYSA-N. The full InChI is InChI=1S/C39H57F8N2O13P/c1-12-25(51)56-20-35(21-57-26(52)13-2,22-58-27(53)14-3)60-31(6,7)28(54)48-17-24-15-30(4,5)18-33(10,16-24)49-29(55)59-23-37(42,43)61-32(8,9)38(44,45)39(46,47)62-34(11,63)36(40,41)19-50/h12-14,24,50H,1-3,15-23,63H2,4-11H3,(H,48,54)(H,49,55).
What are the key properties of [2-[1-[[3-[[2-[4-(3,3-difluoro-4-hydroxy-2-phosphanylbutan-2-yl)oxy-3,3,4,4-tetrafluoro-2-methylbutan-2-yl]oxy-2,2-difluoroethoxy]carbonylamino]-3,5,5-trimethylcyclohexyl]methylamino]-2-methyl-1-oxopropan-2-yl]oxy-3-prop-2-enoyloxy-2-(prop-2-enoyloxymethyl)propyl] prop-2-enoate?
[2-[1-[[3-[[2-[4-(3,3-difluoro-4-hydroxy-2-phosphanylbutan-2-yl)oxy-3,3,4,4-tetrafluoro-2-methylbutan-2-yl]oxy-2,2-difluoroethoxy]carbonylamino]-3,5,5-trimethylcyclohexyl]methylamino]-2-methyl-1-oxopropan-2-yl]oxy-3-prop-2-enoyloxy-2-(prop-2-enoyloxymethyl)propyl] prop-2-enoate has a molecular weight of 944.84 g/mol, XLogP of 5.99, 25 rotatable bonds, 3 hydrogen bond donors, and 13 hydrogen bond acceptors.
Where does this data come from?
All data for [2-[1-[[3-[[2-[4-(3,3-difluoro-4-hydroxy-2-phosphanylbutan-2-yl)oxy-3,3,4,4-tetrafluoro-2-methylbutan-2-yl]oxy-2,2-difluoroethoxy]carbonylamino]-3,5,5-trimethylcyclohexyl]methylamino]-2-methyl-1-oxopropan-2-yl]oxy-3-prop-2-enoyloxy-2-(prop-2-enoyloxymethyl)propyl] prop-2-enoate is sourced from PubChem (CID 167206404), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).