molecular hydrogen;prop-2-enoyloxymethyl 6-[7-[[2-[2-[[1,1-difluoro-2-[7-[[6-oxo-6-(prop-2-enoyloxymethoxy)hexoxy]carbonylamino]heptylcarbamoyloxy]ethoxy]-difluoromethoxy]-1,1,2,2-tetrafluoroethoxy]-2,2-difluoroethoxy]carbonylamino]heptylcarbamoyloxy]hexanoate

C45H74F10N4O19 — CID 159622060

IUPACmolecular hydrogen;prop-2-enoyloxymethyl 6-[7-[[2-[2-[[1,1-difluoro-2-[7-[[6-oxo-6-(prop-2-enoyloxymethoxy)hexoxy]carbonylamino]heptylcarbamoyloxy]ethoxy]-difluoromethoxy]-1,1,2,2-tetrafluoroethoxy]-2,2-difluoroethoxy]carbonylamino]heptylcarbamoyloxy]hexanoate
SMILESC=CC(=O)OCOC(=O)CCCCCOC(=O)NCCCCCCCNC(=O)OCC(F)(F)OC(F)(F)OC(F)(F)C(F)(F)OC(F)(F)COC(=O)NCCCCCCCNC(=O)OCCCCCC(=O)OCOC(=O)C=C.[H][H].[H][H].[H][H].[H][H]
InChIInChI=1S/C45H66F10N4O19.4H2/c1-3-33(60)72-31-74-35(62)21-13-11-19-27-68-37(64)56-23-15-7-5-9-17-25-58-39(66)70-29-41(46,47)76-43(50,51)44(52,53)78-45(54,55)77-42(48,49)30-71-40(67)59-26-18-10-6-8-16-24-57-38(65)69-28-20-12-14-22-36(63)75-32-73-34(61)4-2;;;;/h3-4H,1-2,5-32H2,(H,56,64)(H,57,65)(H,58,66)(H,59,67);4*1H
InChIKeyMOACAURAZGXOJV-UHFFFAOYSA-N
MW1165.08 g/mol
LogP9.33
Rot. Bonds45

About molecular hydrogen;prop-2-enoyloxymethyl 6-[7-[[2-[2-[[1,1-difluoro-2-[7-[[6-oxo-6-(prop-2-enoyloxymethoxy)hexoxy]carbonylamino]heptylcarbamoyloxy]ethoxy]-difluoromethoxy]-1,1,2,2-tetrafluoroethoxy]-2,2-difluoroethoxy]carbonylamino]heptylcarbamoyloxy]hexanoate

molecular hydrogen;prop-2-enoyloxymethyl 6-[7-[[2-[2-[[1,1-difluoro-2-[7-[[6-oxo-6-(prop-2-enoyloxymethoxy)hexoxy]carbonylamino]heptylcarbamoyloxy]ethoxy]-difluoromethoxy]-1,1,2,2-tetrafluoroethoxy]-2,2-difluoroethoxy]carbonylamino]heptylcarbamoyloxy]hexanoate (PubChem CID 159622060) has the molecular formula C45H74F10N4O19 and a molecular weight of 1165.08 g/mol. Its IUPAC name is molecular hydrogen;prop-2-enoyloxymethyl 6-[7-[[2-[2-[[1,1-difluoro-2-[7-[[6-oxo-6-(prop-2-enoyloxymethoxy)hexoxy]carbonylamino]heptylcarbamoyloxy]ethoxy]-difluoromethoxy]-1,1,2,2-tetrafluoroethoxy]-2,2-difluoroethoxy]carbonylamino]heptylcarbamoyloxy]hexanoate.

Molecular Properties

Compound Namemolecular hydrogen;prop-2-enoyloxymethyl 6-[7-[[2-[2-[[1,1-difluoro-2-[7-[[6-oxo-6-(prop-2-enoyloxymethoxy)hexoxy]carbonylamino]heptylcarbamoyloxy]ethoxy]-difluoromethoxy]-1,1,2,2-tetrafluoroethoxy]-2,2-difluoroethoxy]carbonylamino]heptylcarbamoyloxy]hexanoate
PubChem CID159622060
Molecular FormulaC45H74F10N4O19
Molecular Weight1165.08 g/mol
Exact Mass1164.48
IUPAC Namemolecular hydrogen;prop-2-enoyloxymethyl 6-[7-[[2-[2-[[1,1-difluoro-2-[7-[[6-oxo-6-(prop-2-enoyloxymethoxy)hexoxy]carbonylamino]heptylcarbamoyloxy]ethoxy]-difluoromethoxy]-1,1,2,2-tetrafluoroethoxy]-2,2-difluoroethoxy]carbonylamino]heptylcarbamoyloxy]hexanoate
SMILESC=CC(=O)OCOC(=O)CCCCCOC(=O)NCCCCCCCNC(=O)OCC(F)(F)OC(F)(F)OC(F)(F)C(F)(F)OC(F)(F)COC(=O)NCCCCCCCNC(=O)OCCCCCC(=O)OCOC(=O)C=C.[H][H].[H][H].[H][H].[H][H]
InChIInChI=1S/C45H66F10N4O19.4H2/c1-3-33(60)72-31-74-35(62)21-13-11-19-27-68-37(64)56-23-15-7-5-9-17-25-58-39(66)70-29-41(46,47)76-43(50,51)44(52,53)78-45(54,55)77-42(48,49)30-71-40(67)59-26-18-10-6-8-16-24-57-38(65)69-28-20-12-14-22-36(63)75-32-73-34(61)4-2;;;;/h3-4H,1-2,5-32H2,(H,56,64)(H,57,65)(H,58,66)(H,59,67);4*1H
InChIKeyMOACAURAZGXOJV-UHFFFAOYSA-N
XLogP9.33
TPSA286.21 Ų
H-Bond Donors4
H-Bond Acceptors19
Rotatable Bonds45
Heavy Atoms78
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001165.08
LogP ≤ 59.33
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1019

Computed Properties (RDKit)

Structural Alerts{'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'Perfluorinated_chain', 'substructure': 'N/A'}

Analyze molecular hydrogen;prop-2-enoyloxymethyl 6-[7-[[2-[2-[[1,1-difluoro-2-[7-[[6-oxo-6-(prop-2-enoyloxymethoxy)hexoxy]carbonylamino]heptylcarbamoyloxy]ethoxy]-difluoromethoxy]-1,1,2,2-tetrafluoroethoxy]-2,2-difluoroethoxy]carbonylamino]heptylcarbamoyloxy]hexanoate with MolForge

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Related Compounds

prop-2-enoyloxymethyl 6-[[3-[[2-[2-[1,1-difluoropropoxy(difluoro)methoxy]-1,1,2,2-tetrafluoroethoxy]-2,2-difluoroethoxy]carbonylamino]cyclohexyl]carbamoyloxy]hexanoate
CID 154595641
[2-[2-[(1,1-difluoro-2-prop-2-enoyloxyethoxy)-difluoromethoxy]-1,1,2,2-tetrafluoroethoxy]-2,2-difluoroethyl] prop-2-enoate
CID 87065443
3-[6-(3-prop-2-enoyloxypropoxycarbonylamino)hexylcarbamoyloxy]propyl prop-2-enoate
CID 58975893
CID 58536587
CID 58536587
9-(iodooxycarbonylamino)nonyl prop-2-enoate
CID 154989530
[2-[2-[difluoro(fluoromethoxy)methoxy]-1,1,2,2-tetrafluoroethoxy]-2,2-difluoroethyl] 8-[3-[6-[[2-[2-[difluoro(fluoromethoxy)methoxy]-1,1,2,2-tetrafluoroethoxy]-2,2-difluoroethoxy]carbonylamino]hexyl]-5-[8-(fluoromethoxy)-8-oxooctyl]-2,4,6-trioxo-1,3,5-triazinan-1-yl]octanoate;fluoromethanol
CID 123186042
5-(ethoxycarbonylamino)pentyl prop-2-enoate
CID 118485730
4-(iodooxycarbonylamino)butyl prop-2-enoate
CID 154989529
[2,2-bis(6-prop-2-enoyloxyhexanoyloxymethyl)-3-(5-prop-2-enoyloxypentanoyloxy)propyl] 6-prop-2-enoyloxyhexanoate
CID 176640441
2-[3-(2-prop-2-enoyloxyethoxycarbonylamino)propylcarbamoyloxy]ethyl prop-2-enoate
CID 87915817
tetradecyl 6-(2,2-dimethylpropoxycarbonylamino)hexanoate
CID 91716852
hexadecyl 6-(2,2-dimethylpropoxycarbonylamino)hexanoate
CID 91716723

Frequently Asked Questions

What is the IUPAC name of molecular hydrogen;prop-2-enoyloxymethyl 6-[7-[[2-[2-[[1,1-difluoro-2-[7-[[6-oxo-6-(prop-2-enoyloxymethoxy)hexoxy]carbonylamino]heptylcarbamoyloxy]ethoxy]-difluoromethoxy]-1,1,2,2-tetrafluoroethoxy]-2,2-difluoroethoxy]carbonylamino]heptylcarbamoyloxy]hexanoate?
The IUPAC name of molecular hydrogen;prop-2-enoyloxymethyl 6-[7-[[2-[2-[[1,1-difluoro-2-[7-[[6-oxo-6-(prop-2-enoyloxymethoxy)hexoxy]carbonylamino]heptylcarbamoyloxy]ethoxy]-difluoromethoxy]-1,1,2,2-tetrafluoroethoxy]-2,2-difluoroethoxy]carbonylamino]heptylcarbamoyloxy]hexanoate (CID 159622060) is molecular hydrogen;prop-2-enoyloxymethyl 6-[7-[[2-[2-[[1,1-difluoro-2-[7-[[6-oxo-6-(prop-2-enoyloxymethoxy)hexoxy]carbonylamino]heptylcarbamoyloxy]ethoxy]-difluoromethoxy]-1,1,2,2-tetrafluoroethoxy]-2,2-difluoroethoxy]carbonylamino]heptylcarbamoyloxy]hexanoate.
What is the SMILES notation for molecular hydrogen;prop-2-enoyloxymethyl 6-[7-[[2-[2-[[1,1-difluoro-2-[7-[[6-oxo-6-(prop-2-enoyloxymethoxy)hexoxy]carbonylamino]heptylcarbamoyloxy]ethoxy]-difluoromethoxy]-1,1,2,2-tetrafluoroethoxy]-2,2-difluoroethoxy]carbonylamino]heptylcarbamoyloxy]hexanoate?
The canonical SMILES for molecular hydrogen;prop-2-enoyloxymethyl 6-[7-[[2-[2-[[1,1-difluoro-2-[7-[[6-oxo-6-(prop-2-enoyloxymethoxy)hexoxy]carbonylamino]heptylcarbamoyloxy]ethoxy]-difluoromethoxy]-1,1,2,2-tetrafluoroethoxy]-2,2-difluoroethoxy]carbonylamino]heptylcarbamoyloxy]hexanoate is C=CC(=O)OCOC(=O)CCCCCOC(=O)NCCCCCCCNC(=O)OCC(F)(F)OC(F)(F)OC(F)(F)C(F)(F)OC(F)(F)COC(=O)NCCCCCCCNC(=O)OCCCCCC(=O)OCOC(=O)C=C.[H][H].[H][H].[H][H].[H][H].
What is the InChIKey of molecular hydrogen;prop-2-enoyloxymethyl 6-[7-[[2-[2-[[1,1-difluoro-2-[7-[[6-oxo-6-(prop-2-enoyloxymethoxy)hexoxy]carbonylamino]heptylcarbamoyloxy]ethoxy]-difluoromethoxy]-1,1,2,2-tetrafluoroethoxy]-2,2-difluoroethoxy]carbonylamino]heptylcarbamoyloxy]hexanoate?
The InChIKey is MOACAURAZGXOJV-UHFFFAOYSA-N. The full InChI is InChI=1S/C45H66F10N4O19.4H2/c1-3-33(60)72-31-74-35(62)21-13-11-19-27-68-37(64)56-23-15-7-5-9-17-25-58-39(66)70-29-41(46,47)76-43(50,51)44(52,53)78-45(54,55)77-42(48,49)30-71-40(67)59-26-18-10-6-8-16-24-57-38(65)69-28-20-12-14-22-36(63)75-32-73-34(61)4-2;;;;/h3-4H,1-2,5-32H2,(H,56,64)(H,57,65)(H,58,66)(H,59,67);4*1H.
What are the key properties of molecular hydrogen;prop-2-enoyloxymethyl 6-[7-[[2-[2-[[1,1-difluoro-2-[7-[[6-oxo-6-(prop-2-enoyloxymethoxy)hexoxy]carbonylamino]heptylcarbamoyloxy]ethoxy]-difluoromethoxy]-1,1,2,2-tetrafluoroethoxy]-2,2-difluoroethoxy]carbonylamino]heptylcarbamoyloxy]hexanoate?
molecular hydrogen;prop-2-enoyloxymethyl 6-[7-[[2-[2-[[1,1-difluoro-2-[7-[[6-oxo-6-(prop-2-enoyloxymethoxy)hexoxy]carbonylamino]heptylcarbamoyloxy]ethoxy]-difluoromethoxy]-1,1,2,2-tetrafluoroethoxy]-2,2-difluoroethoxy]carbonylamino]heptylcarbamoyloxy]hexanoate has a molecular weight of 1165.08 g/mol, XLogP of 9.33, 45 rotatable bonds, 4 hydrogen bond donors, and 19 hydrogen bond acceptors.
Where does this data come from?
All data for molecular hydrogen;prop-2-enoyloxymethyl 6-[7-[[2-[2-[[1,1-difluoro-2-[7-[[6-oxo-6-(prop-2-enoyloxymethoxy)hexoxy]carbonylamino]heptylcarbamoyloxy]ethoxy]-difluoromethoxy]-1,1,2,2-tetrafluoroethoxy]-2,2-difluoroethoxy]carbonylamino]heptylcarbamoyloxy]hexanoate is sourced from PubChem (CID 159622060), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).