[(E)-4-cyclopentyl-2,2-difluorobut-3-enoxy]benzene;[4-(2-methoxyethyl)phenyl] 2-[[(Z)-hept-5-enoyl]amino]acetate;4-oxobutyl nitrate

C37H50F2N2O9 — CID 143381542

IUPAC[(E)-4-cyclopentyl-2,2-difluorobut-3-enoxy]benzene;[4-(2-methoxyethyl)phenyl] 2-[[(Z)-hept-5-enoyl]amino]acetate;4-oxobutyl nitrate
SMILESC/C=C\CCCC(=O)NCC(=O)Oc1ccc(CCOC)cc1.FC(F)(/C=C/C1CCCC1)COc1ccccc1.O=CCCCO[N+](=O)[O-]
InChIInChI=1S/C18H25NO4.C15H18F2O.C4H7NO4/c1-3-4-5-6-7-17(20)19-14-18(21)23-16-10-8-15(9-11-16)12-13-22-2;16-15(17,11-10-13-6-4-5-7-13)12-18-14-8-2-1-3-9-14;6-3-1-2-4-9-5(7)8/h3-4,8-11H,5-7,12-14H2,1-2H3,(H,19,20);1-3,8-11,13H,4-7,12H2;3H,1-2,4H2/b4-3-;11-10+;
InChIKeyXLSSSCBLDJXTKD-JUQILKSNSA-N
MW704.81 g/mol
LogP7.26
Rot. Bonds20

About [(E)-4-cyclopentyl-2,2-difluorobut-3-enoxy]benzene;[4-(2-methoxyethyl)phenyl] 2-[[(Z)-hept-5-enoyl]amino]acetate;4-oxobutyl nitrate

[(E)-4-cyclopentyl-2,2-difluorobut-3-enoxy]benzene;[4-(2-methoxyethyl)phenyl] 2-[[(Z)-hept-5-enoyl]amino]acetate;4-oxobutyl nitrate (PubChem CID 143381542) has the molecular formula C37H50F2N2O9 and a molecular weight of 704.81 g/mol. Its IUPAC name is [(E)-4-cyclopentyl-2,2-difluorobut-3-enoxy]benzene;[4-(2-methoxyethyl)phenyl] 2-[[(Z)-hept-5-enoyl]amino]acetate;4-oxobutyl nitrate.

Molecular Properties

Compound Name[(E)-4-cyclopentyl-2,2-difluorobut-3-enoxy]benzene;[4-(2-methoxyethyl)phenyl] 2-[[(Z)-hept-5-enoyl]amino]acetate;4-oxobutyl nitrate
PubChem CID143381542
Molecular FormulaC37H50F2N2O9
Molecular Weight704.81 g/mol
Exact Mass704.35
IUPAC Name[(E)-4-cyclopentyl-2,2-difluorobut-3-enoxy]benzene;[4-(2-methoxyethyl)phenyl] 2-[[(Z)-hept-5-enoyl]amino]acetate;4-oxobutyl nitrate
SMILESC/C=C\CCCC(=O)NCC(=O)Oc1ccc(CCOC)cc1.FC(F)(/C=C/C1CCCC1)COc1ccccc1.O=CCCCO[N+](=O)[O-]
InChIInChI=1S/C18H25NO4.C15H18F2O.C4H7NO4/c1-3-4-5-6-7-17(20)19-14-18(21)23-16-10-8-15(9-11-16)12-13-22-2;16-15(17,11-10-13-6-4-5-7-13)12-18-14-8-2-1-3-9-14;6-3-1-2-4-9-5(7)8/h3-4,8-11H,5-7,12-14H2,1-2H3,(H,19,20);1-3,8-11,13H,4-7,12H2;3H,1-2,4H2/b4-3-;11-10+;
InChIKeyXLSSSCBLDJXTKD-JUQILKSNSA-N
XLogP7.26
TPSA143.30 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds20
Heavy Atoms50
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500704.81
LogP ≤ 57.26
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aldehyde', 'substructure': 'N/A'}, {'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)-4-cyclopentyl-2,2-difluorobut-3-enoxy]benzene;ethane;(Z)-hept-2-ene;[2-(nitrooxymethyl)phenyl]methyl formate
CID 143381521
5-cyclopentylpentylbenzene;[3-(nitrooxymethyl)phenyl] 2-[[(Z)-hept-5-enoyl]amino]acetate
CID 143381220
[(E)-1-cyclopentyl-5-phenylpent-1-en-3-yl] 6-nitrooxyhexanoate;(Z)-N-ethylhept-5-enamide
CID 164855443
1-[(E)-4-cyclopentylbut-3-enoxy]-3-(trifluoromethyl)benzene;2-[2-[[(Z)-hept-5-enoyl]amino]ethoxy]ethyl nitrate
CID 143381080
1-[(E)-4-cyclopentylbut-3-enoxy]-3-(trifluoromethyl)benzene;(Z)-hept-5-enal;[3-(nitrooxymethyl)phenyl]methyl 2-(methylamino)acetate
CID 143381048
5-cyclopentylpentylbenzene;2-[2-[[(Z)-hept-5-enoyl]amino]ethoxy]ethyl nitrate
CID 143381122
1-[(E)-4-cyclopentylbut-3-enoxy]-3-(trifluoromethyl)benzene;3-[4-[3-[[(Z)-hept-5-enoyl]amino]propyl]piperazin-1-yl]propyl nitrate;methanol
CID 143381377
1-[(E)-4-cyclopentylbut-3-enoxy]-3-(trifluoromethyl)benzene;3-nitrooxypropyl 2-[[(Z)-hept-5-enoyl]amino]propanoate
CID 143381156
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
5-cyclohexylpentylbenzene;3-[4-[3-[[(Z)-hept-5-enoyl]amino]propyl]piperazin-1-yl]propyl nitrate
CID 143381317
[(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
[3-(nitrooxymethyl)phenyl]methyl 2-[[(Z)-hept-5-enoyl]amino]acetate
CID 143381043

Frequently Asked Questions

What is the IUPAC name of [(E)-4-cyclopentyl-2,2-difluorobut-3-enoxy]benzene;[4-(2-methoxyethyl)phenyl] 2-[[(Z)-hept-5-enoyl]amino]acetate;4-oxobutyl nitrate?
The IUPAC name of [(E)-4-cyclopentyl-2,2-difluorobut-3-enoxy]benzene;[4-(2-methoxyethyl)phenyl] 2-[[(Z)-hept-5-enoyl]amino]acetate;4-oxobutyl nitrate (CID 143381542) is [(E)-4-cyclopentyl-2,2-difluorobut-3-enoxy]benzene;[4-(2-methoxyethyl)phenyl] 2-[[(Z)-hept-5-enoyl]amino]acetate;4-oxobutyl nitrate.
What is the SMILES notation for [(E)-4-cyclopentyl-2,2-difluorobut-3-enoxy]benzene;[4-(2-methoxyethyl)phenyl] 2-[[(Z)-hept-5-enoyl]amino]acetate;4-oxobutyl nitrate?
The canonical SMILES for [(E)-4-cyclopentyl-2,2-difluorobut-3-enoxy]benzene;[4-(2-methoxyethyl)phenyl] 2-[[(Z)-hept-5-enoyl]amino]acetate;4-oxobutyl nitrate is C/C=C\CCCC(=O)NCC(=O)Oc1ccc(CCOC)cc1.FC(F)(/C=C/C1CCCC1)COc1ccccc1.O=CCCCO[N+](=O)[O-].
What is the InChIKey of [(E)-4-cyclopentyl-2,2-difluorobut-3-enoxy]benzene;[4-(2-methoxyethyl)phenyl] 2-[[(Z)-hept-5-enoyl]amino]acetate;4-oxobutyl nitrate?
The InChIKey is XLSSSCBLDJXTKD-JUQILKSNSA-N. The full InChI is InChI=1S/C18H25NO4.C15H18F2O.C4H7NO4/c1-3-4-5-6-7-17(20)19-14-18(21)23-16-10-8-15(9-11-16)12-13-22-2;16-15(17,11-10-13-6-4-5-7-13)12-18-14-8-2-1-3-9-14;6-3-1-2-4-9-5(7)8/h3-4,8-11H,5-7,12-14H2,1-2H3,(H,19,20);1-3,8-11,13H,4-7,12H2;3H,1-2,4H2/b4-3-;11-10+;.
What are the key properties of [(E)-4-cyclopentyl-2,2-difluorobut-3-enoxy]benzene;[4-(2-methoxyethyl)phenyl] 2-[[(Z)-hept-5-enoyl]amino]acetate;4-oxobutyl nitrate?
[(E)-4-cyclopentyl-2,2-difluorobut-3-enoxy]benzene;[4-(2-methoxyethyl)phenyl] 2-[[(Z)-hept-5-enoyl]amino]acetate;4-oxobutyl nitrate has a molecular weight of 704.81 g/mol, XLogP of 7.26, 20 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for [(E)-4-cyclopentyl-2,2-difluorobut-3-enoxy]benzene;[4-(2-methoxyethyl)phenyl] 2-[[(Z)-hept-5-enoyl]amino]acetate;4-oxobutyl nitrate is sourced from PubChem (CID 143381542), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).