[(E)-5-ethyl-2,2-difluorooct-3-enoxy]benzene;4-nitrooxybutyl 2-[[(Z)-oct-5-enoyl]amino]propanoate

C31H48F2N2O7 — CID 143381465

IUPAC[(E)-5-ethyl-2,2-difluorooct-3-enoxy]benzene;4-nitrooxybutyl 2-[[(Z)-oct-5-enoyl]amino]propanoate
SMILESCC/C=C\CCCC(=O)NC(C)C(=O)OCCCCO[N+](=O)[O-].CCCC(/C=C/C(F)(F)COc1ccccc1)CC
InChIInChI=1S/C16H22F2O.C15H26N2O6/c1-3-8-14(4-2)11-12-16(17,18)13-19-15-9-6-5-7-10-15;1-3-4-5-6-7-10-14(18)16-13(2)15(19)22-11-8-9-12-23-17(20)21/h5-7,9-12,14H,3-4,8,13H2,1-2H3;4-5,13H,3,6-12H2,1-2H3,(H,16,18)/b12-11+;5-4-
InChIKeyLRAKBKUYBRUFFQ-NAGYSREISA-N
MW598.73 g/mol
LogP7.24
Rot. Bonds21

About [(E)-5-ethyl-2,2-difluorooct-3-enoxy]benzene;4-nitrooxybutyl 2-[[(Z)-oct-5-enoyl]amino]propanoate

[(E)-5-ethyl-2,2-difluorooct-3-enoxy]benzene;4-nitrooxybutyl 2-[[(Z)-oct-5-enoyl]amino]propanoate (PubChem CID 143381465) has the molecular formula C31H48F2N2O7 and a molecular weight of 598.73 g/mol. Its IUPAC name is [(E)-5-ethyl-2,2-difluorooct-3-enoxy]benzene;4-nitrooxybutyl 2-[[(Z)-oct-5-enoyl]amino]propanoate.

Molecular Properties

Compound Name[(E)-5-ethyl-2,2-difluorooct-3-enoxy]benzene;4-nitrooxybutyl 2-[[(Z)-oct-5-enoyl]amino]propanoate
PubChem CID143381465
Molecular FormulaC31H48F2N2O7
Molecular Weight598.73 g/mol
Exact Mass598.34
IUPAC Name[(E)-5-ethyl-2,2-difluorooct-3-enoxy]benzene;4-nitrooxybutyl 2-[[(Z)-oct-5-enoyl]amino]propanoate
SMILESCC/C=C\CCCC(=O)NC(C)C(=O)OCCCCO[N+](=O)[O-].CCCC(/C=C/C(F)(F)COc1ccccc1)CC
InChIInChI=1S/C16H22F2O.C15H26N2O6/c1-3-8-14(4-2)11-12-16(17,18)13-19-15-9-6-5-7-10-15;1-3-4-5-6-7-10-14(18)16-13(2)15(19)22-11-8-9-12-23-17(20)21/h5-7,9-12,14H,3-4,8,13H2,1-2H3;4-5,13H,3,6-12H2,1-2H3,(H,16,18)/b12-11+;5-4-
InChIKeyLRAKBKUYBRUFFQ-NAGYSREISA-N
XLogP7.24
TPSA117.00 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds21
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500598.73
LogP ≤ 57.24
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

[(E)-5-ethyl-2,2-difluoronon-3-enoxy]benzene
CID 143381560
[3-(nitrooxymethyl)phenyl] 2-[[(Z)-oct-5-enoyl]amino]propanoate
CID 143381328
[(2S)-2-[[2-(2-nitrooxyethoxy)acetyl]amino]propyl] (Z)-7-[(1R,2R,3R,5S)-2-[(E)-3,3-difluoro-4-phenoxybut-1-enyl]-3,5-dihydroxycyclopentyl]hept-5-enoate
CID 122657737
[(E)-6-ethylnon-4-enyl]benzene;(Z)-N-ethyloct-5-enamide;5-nitrooxyhexanoic acid
CID 143889007
1-[(E)-4-cyclopentylbut-3-enoxy]-3-(trifluoromethyl)benzene;3-nitrooxypropyl 2-[[(Z)-hept-5-enoyl]amino]propanoate
CID 143381156
6-nitrooxyhexyl (Z)-oct-5-enoate
CID 146553235
1-[(E)-4-cyclopentylbut-3-enoxy]-3-(trifluoromethyl)benzene;[3-(nitrooxymethyl)phenyl] 2-[[(Z)-oct-5-enoyl]amino]propanoate
CID 143381327
methyl (2R)-2-(3-phenoxypropanoylamino)propanoate
CID 113257886
4-nitrooxybutyl 3-methoxy-4-[(Z)-oct-5-enoyl]oxybenzoate
CID 143078484
[(3R,3aR,6R,6aR)-6-(5,6-dinitrooxyhexanoyloxy)-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-3-yl] (Z)-7-[(1R,2R,3R,5S)-2-[(E)-3,3-difluoro-4-phenoxybut-1-enyl]-3,5-dihydroxycyclopentyl]hept-5-enoate
CID 122657735
pentyl 2-(pentanoylamino)propanoate
CID 6420533
cis-(1S,2R)-3-[(E)-3,3-difluoro-4-phenoxybut-1-enyl]-2-[(Z)-hept-2-enyl]cyclopentan-1-ol;[(E)-3-[4-(2-formamidoacetyl)oxy-3-methoxyphenyl]prop-2-enyl] 4-nitrooxybutanoate
CID 143381483

Frequently Asked Questions

What is the IUPAC name of [(E)-5-ethyl-2,2-difluorooct-3-enoxy]benzene;4-nitrooxybutyl 2-[[(Z)-oct-5-enoyl]amino]propanoate?
The IUPAC name of [(E)-5-ethyl-2,2-difluorooct-3-enoxy]benzene;4-nitrooxybutyl 2-[[(Z)-oct-5-enoyl]amino]propanoate (CID 143381465) is [(E)-5-ethyl-2,2-difluorooct-3-enoxy]benzene;4-nitrooxybutyl 2-[[(Z)-oct-5-enoyl]amino]propanoate.
What is the SMILES notation for [(E)-5-ethyl-2,2-difluorooct-3-enoxy]benzene;4-nitrooxybutyl 2-[[(Z)-oct-5-enoyl]amino]propanoate?
The canonical SMILES for [(E)-5-ethyl-2,2-difluorooct-3-enoxy]benzene;4-nitrooxybutyl 2-[[(Z)-oct-5-enoyl]amino]propanoate is CC/C=C\CCCC(=O)NC(C)C(=O)OCCCCO[N+](=O)[O-].CCCC(/C=C/C(F)(F)COc1ccccc1)CC.
What is the InChIKey of [(E)-5-ethyl-2,2-difluorooct-3-enoxy]benzene;4-nitrooxybutyl 2-[[(Z)-oct-5-enoyl]amino]propanoate?
The InChIKey is LRAKBKUYBRUFFQ-NAGYSREISA-N. The full InChI is InChI=1S/C16H22F2O.C15H26N2O6/c1-3-8-14(4-2)11-12-16(17,18)13-19-15-9-6-5-7-10-15;1-3-4-5-6-7-10-14(18)16-13(2)15(19)22-11-8-9-12-23-17(20)21/h5-7,9-12,14H,3-4,8,13H2,1-2H3;4-5,13H,3,6-12H2,1-2H3,(H,16,18)/b12-11+;5-4-.
What are the key properties of [(E)-5-ethyl-2,2-difluorooct-3-enoxy]benzene;4-nitrooxybutyl 2-[[(Z)-oct-5-enoyl]amino]propanoate?
[(E)-5-ethyl-2,2-difluorooct-3-enoxy]benzene;4-nitrooxybutyl 2-[[(Z)-oct-5-enoyl]amino]propanoate has a molecular weight of 598.73 g/mol, XLogP of 7.24, 21 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [(E)-5-ethyl-2,2-difluorooct-3-enoxy]benzene;4-nitrooxybutyl 2-[[(Z)-oct-5-enoyl]amino]propanoate is sourced from PubChem (CID 143381465), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).