prop-2-enoyloxymethyl 6-[[3-[[2-[2-[1,1-difluoropropoxy(difluoro)methoxy]-1,1,2,2-tetrafluoroethoxy]-2,2-difluoroethoxy]carbonylamino]cyclohexyl]carbamoyloxy]hexanoate

C26H34F10N2O11 — CID 154595641

IUPACprop-2-enoyloxymethyl 6-[[3-[[2-[2-[1,1-difluoropropoxy(difluoro)methoxy]-1,1,2,2-tetrafluoroethoxy]-2,2-difluoroethoxy]carbonylamino]cyclohexyl]carbamoyloxy]hexanoate
SMILESC=CC(=O)OCOC(=O)CCCCCOC(=O)NC1CCCC(NC(=O)OCC(F)(F)OC(F)(F)C(F)(F)OC(F)(F)OC(F)(F)CC)C1
InChIInChI=1S/C26H34F10N2O11/c1-3-18(39)45-15-46-19(40)11-6-5-7-12-43-20(41)37-16-9-8-10-17(13-16)38-21(42)44-14-23(29,30)47-24(31,32)25(33,34)49-26(35,36)48-22(27,28)4-2/h3,16-17H,1,4-15H2,2H3,(H,37,41)(H,38,42)
InChIKeyGDNNETUCPAORSQ-UHFFFAOYSA-N
MW740.54 g/mol
LogP5.92
Rot. Bonds21

About prop-2-enoyloxymethyl 6-[[3-[[2-[2-[1,1-difluoropropoxy(difluoro)methoxy]-1,1,2,2-tetrafluoroethoxy]-2,2-difluoroethoxy]carbonylamino]cyclohexyl]carbamoyloxy]hexanoate

prop-2-enoyloxymethyl 6-[[3-[[2-[2-[1,1-difluoropropoxy(difluoro)methoxy]-1,1,2,2-tetrafluoroethoxy]-2,2-difluoroethoxy]carbonylamino]cyclohexyl]carbamoyloxy]hexanoate (PubChem CID 154595641) has the molecular formula C26H34F10N2O11 and a molecular weight of 740.54 g/mol. Its IUPAC name is prop-2-enoyloxymethyl 6-[[3-[[2-[2-[1,1-difluoropropoxy(difluoro)methoxy]-1,1,2,2-tetrafluoroethoxy]-2,2-difluoroethoxy]carbonylamino]cyclohexyl]carbamoyloxy]hexanoate.

Molecular Properties

Compound Nameprop-2-enoyloxymethyl 6-[[3-[[2-[2-[1,1-difluoropropoxy(difluoro)methoxy]-1,1,2,2-tetrafluoroethoxy]-2,2-difluoroethoxy]carbonylamino]cyclohexyl]carbamoyloxy]hexanoate
PubChem CID154595641
Molecular FormulaC26H34F10N2O11
Molecular Weight740.54 g/mol
Exact Mass740.20
IUPAC Nameprop-2-enoyloxymethyl 6-[[3-[[2-[2-[1,1-difluoropropoxy(difluoro)methoxy]-1,1,2,2-tetrafluoroethoxy]-2,2-difluoroethoxy]carbonylamino]cyclohexyl]carbamoyloxy]hexanoate
SMILESC=CC(=O)OCOC(=O)CCCCCOC(=O)NC1CCCC(NC(=O)OCC(F)(F)OC(F)(F)C(F)(F)OC(F)(F)OC(F)(F)CC)C1
InChIInChI=1S/C26H34F10N2O11/c1-3-18(39)45-15-46-19(40)11-6-5-7-12-43-20(41)37-16-9-8-10-17(13-16)38-21(42)44-14-23(29,30)47-24(31,32)25(33,34)49-26(35,36)48-22(27,28)4-2/h3,16-17H,1,4-15H2,2H3,(H,37,41)(H,38,42)
InChIKeyGDNNETUCPAORSQ-UHFFFAOYSA-N
XLogP5.92
TPSA156.95 Ų
H-Bond Donors2
H-Bond Acceptors11
Rotatable Bonds21
Heavy Atoms49
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500740.54
LogP ≤ 55.92
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1011

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 prop-2-enoyloxymethyl 6-[[3-[[2-[2-[1,1-difluoropropoxy(difluoro)methoxy]-1,1,2,2-tetrafluoroethoxy]-2,2-difluoroethoxy]carbonylamino]cyclohexyl]carbamoyloxy]hexanoate with MolForge

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Related Compounds

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
[2-[2-[(1,1-difluoro-2-prop-2-enoyloxyethoxy)-difluoromethoxy]-1,1,2,2-tetrafluoroethoxy]-2,2-difluoroethyl] prop-2-enoate
CID 87065443
[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-bis(6-prop-2-enoyloxyhexanoyloxymethyl)-3-(5-prop-2-enoyloxypentanoyloxy)propyl] 6-prop-2-enoyloxyhexanoate
CID 176640441
ethyl 6-[6-[6-[6-[6-[6-(6-prop-2-enoyloxyhexanoyloxy)hexanoyloxy]hexanoyloxy]hexanoyloxy]hexanoyloxy]hexanoyloxy]hexanoate
CID 100953940
6-prop-2-enoyloxyhexyl octanoate
CID 54500825
octadecyl N-cyclohexylcarbamate
CID 70449091
octyl N-cyclohexylcarbamate
CID 141434119
2,2,2-trifluoroethyl N-cyclobutylcarbamate
CID 63716209
2-[7-[[3-[(2,2-difluoro-2-propoxyethoxy)carbonylamino]-1-methylcyclohexyl]methylcarbamoyloxy]heptoxycarbonylamino]ethyl 2-methylprop-2-enoate
CID 59245603
2,2,2-trifluoroethyl N-[3-(2,2,2-trifluoroethoxy)cyclohexyl]carbamate
CID 65173974
2,2,2-trifluoroethyl N-(3-hydroxycyclohexyl)carbamate
CID 61068490

Frequently Asked Questions

What is the IUPAC name of prop-2-enoyloxymethyl 6-[[3-[[2-[2-[1,1-difluoropropoxy(difluoro)methoxy]-1,1,2,2-tetrafluoroethoxy]-2,2-difluoroethoxy]carbonylamino]cyclohexyl]carbamoyloxy]hexanoate?
The IUPAC name of 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) is prop-2-enoyloxymethyl 6-[[3-[[2-[2-[1,1-difluoropropoxy(difluoro)methoxy]-1,1,2,2-tetrafluoroethoxy]-2,2-difluoroethoxy]carbonylamino]cyclohexyl]carbamoyloxy]hexanoate.
What is the SMILES notation for prop-2-enoyloxymethyl 6-[[3-[[2-[2-[1,1-difluoropropoxy(difluoro)methoxy]-1,1,2,2-tetrafluoroethoxy]-2,2-difluoroethoxy]carbonylamino]cyclohexyl]carbamoyloxy]hexanoate?
The canonical SMILES for prop-2-enoyloxymethyl 6-[[3-[[2-[2-[1,1-difluoropropoxy(difluoro)methoxy]-1,1,2,2-tetrafluoroethoxy]-2,2-difluoroethoxy]carbonylamino]cyclohexyl]carbamoyloxy]hexanoate is C=CC(=O)OCOC(=O)CCCCCOC(=O)NC1CCCC(NC(=O)OCC(F)(F)OC(F)(F)C(F)(F)OC(F)(F)OC(F)(F)CC)C1.
What is the InChIKey of prop-2-enoyloxymethyl 6-[[3-[[2-[2-[1,1-difluoropropoxy(difluoro)methoxy]-1,1,2,2-tetrafluoroethoxy]-2,2-difluoroethoxy]carbonylamino]cyclohexyl]carbamoyloxy]hexanoate?
The InChIKey is GDNNETUCPAORSQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H34F10N2O11/c1-3-18(39)45-15-46-19(40)11-6-5-7-12-43-20(41)37-16-9-8-10-17(13-16)38-21(42)44-14-23(29,30)47-24(31,32)25(33,34)49-26(35,36)48-22(27,28)4-2/h3,16-17H,1,4-15H2,2H3,(H,37,41)(H,38,42).
What are the key properties of prop-2-enoyloxymethyl 6-[[3-[[2-[2-[1,1-difluoropropoxy(difluoro)methoxy]-1,1,2,2-tetrafluoroethoxy]-2,2-difluoroethoxy]carbonylamino]cyclohexyl]carbamoyloxy]hexanoate?
prop-2-enoyloxymethyl 6-[[3-[[2-[2-[1,1-difluoropropoxy(difluoro)methoxy]-1,1,2,2-tetrafluoroethoxy]-2,2-difluoroethoxy]carbonylamino]cyclohexyl]carbamoyloxy]hexanoate has a molecular weight of 740.54 g/mol, XLogP of 5.92, 21 rotatable bonds, 2 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for prop-2-enoyloxymethyl 6-[[3-[[2-[2-[1,1-difluoropropoxy(difluoro)methoxy]-1,1,2,2-tetrafluoroethoxy]-2,2-difluoroethoxy]carbonylamino]cyclohexyl]carbamoyloxy]hexanoate is sourced from PubChem (CID 154595641), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).