fluoromethane;[(E)-2-fluoro-4-(2-methylcyclopentyl)but-3-enoxy]benzene;hept-2-ene;3-[4-(3-nitrooxypropyl)piperazin-1-yl]propyl formate

C35H59F2N3O6 — CID 143381509

IUPACfluoromethane;[(E)-2-fluoro-4-(2-methylcyclopentyl)but-3-enoxy]benzene;hept-2-ene;3-[4-(3-nitrooxypropyl)piperazin-1-yl]propyl formate
SMILESCC1CCCC1/C=C/C(F)COc1ccccc1.CC=CCCCC.CF.O=COCCCN1CCN(CCCO[N+](=O)[O-])CC1
InChIInChI=1S/C16H21FO.C11H21N3O5.C7H14.CH3F/c1-13-6-5-7-14(13)10-11-15(17)12-18-16-8-3-2-4-9-16;15-11-18-9-1-3-12-5-7-13(8-6-12)4-2-10-19-14(16)17;1-3-5-7-6-4-2;1-2/h2-4,8-11,13-15H,5-7,12H2,1H3;11H,1-10H2;3,5H,4,6-7H2,1-2H3;1H3/b11-10+;;;
InChIKeyOJUXWECQTSOGGY-QFVIODRTSA-N
MW655.87 g/mol
LogP7.50
Rot. Bonds18

About fluoromethane;[(E)-2-fluoro-4-(2-methylcyclopentyl)but-3-enoxy]benzene;hept-2-ene;3-[4-(3-nitrooxypropyl)piperazin-1-yl]propyl formate

fluoromethane;[(E)-2-fluoro-4-(2-methylcyclopentyl)but-3-enoxy]benzene;hept-2-ene;3-[4-(3-nitrooxypropyl)piperazin-1-yl]propyl formate (PubChem CID 143381509) has the molecular formula C35H59F2N3O6 and a molecular weight of 655.87 g/mol. Its IUPAC name is fluoromethane;[(E)-2-fluoro-4-(2-methylcyclopentyl)but-3-enoxy]benzene;hept-2-ene;3-[4-(3-nitrooxypropyl)piperazin-1-yl]propyl formate.

Molecular Properties

Compound Namefluoromethane;[(E)-2-fluoro-4-(2-methylcyclopentyl)but-3-enoxy]benzene;hept-2-ene;3-[4-(3-nitrooxypropyl)piperazin-1-yl]propyl formate
PubChem CID143381509
Molecular FormulaC35H59F2N3O6
Molecular Weight655.87 g/mol
Exact Mass655.44
IUPAC Namefluoromethane;[(E)-2-fluoro-4-(2-methylcyclopentyl)but-3-enoxy]benzene;hept-2-ene;3-[4-(3-nitrooxypropyl)piperazin-1-yl]propyl formate
SMILESCC1CCCC1/C=C/C(F)COc1ccccc1.CC=CCCCC.CF.O=COCCCN1CCN(CCCO[N+](=O)[O-])CC1
InChIInChI=1S/C16H21FO.C11H21N3O5.C7H14.CH3F/c1-13-6-5-7-14(13)10-11-15(17)12-18-16-8-3-2-4-9-16;15-11-18-9-1-3-12-5-7-13(8-6-12)4-2-10-19-14(16)17;1-3-5-7-6-4-2;1-2/h2-4,8-11,13-15H,5-7,12H2,1H3;11H,1-10H2;3,5H,4,6-7H2,1-2H3;1H3/b11-10+;;;
InChIKeyOJUXWECQTSOGGY-QFVIODRTSA-N
XLogP7.50
TPSA94.38 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds18
Heavy Atoms46
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500655.87
LogP ≤ 57.50
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

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)-2-fluoro-4-(2-methylcyclopentyl)but-3-enoxy]benzene
CID 143381510
ethane;5-(2-methylcyclopentyl)pentylbenzene;2-[4-(3-nitrooxypropyl)piperazin-1-yl]ethyl (Z)-hept-5-enoate
CID 143078499
[(E)-4-cyclopentyl-2,2-difluorobut-3-enoxy]benzene;ethane;(Z)-hept-2-ene;[2-(nitrooxymethyl)phenyl]methyl formate
CID 143381521
1-[(E)-4-cyclopentylbut-3-enoxy]-3-(trifluoromethyl)benzene;3-[1-(3-formamidopropyl)piperidin-4-yl]propyl nitrate;(Z)-hept-2-ene
CID 143381193
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
5-cyclohexylpentylbenzene;3-[4-[3-[[(Z)-hept-5-enoyl]amino]propyl]piperazin-1-yl]propyl nitrate
CID 143381317
1-[1-(3-phenoxypropyl)piperidin-4-yl]-6-piperidin-1-ylhexan-1-one
CID 57169720
3-[4-[3-[7-[(1R,2R,3R,5S)-2-[(3R)-4-(3-chlorophenoxy)-3-hydroxybut-1-enyl]-3,5-dihydroxycyclopentyl]hept-5-enoylamino]propyl]piperazin-1-yl]propyl nitrate
CID 91563240
1-ethyl-4-(3-phenoxypropyl)piperazine
CID 51072960
diphenyl hydrogen phosphate;hept-2-ene
CID 160671397
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
1-chloro-3-[(E)-4-cyclopentylbut-3-enoxy]benzene;(Z)-hept-2-ene;[2-(nitrooxymethyl)phenyl]methyl 2-formamidoacetate
CID 143381061

Frequently Asked Questions

What is the IUPAC name of fluoromethane;[(E)-2-fluoro-4-(2-methylcyclopentyl)but-3-enoxy]benzene;hept-2-ene;3-[4-(3-nitrooxypropyl)piperazin-1-yl]propyl formate?
The IUPAC name of fluoromethane;[(E)-2-fluoro-4-(2-methylcyclopentyl)but-3-enoxy]benzene;hept-2-ene;3-[4-(3-nitrooxypropyl)piperazin-1-yl]propyl formate (CID 143381509) is fluoromethane;[(E)-2-fluoro-4-(2-methylcyclopentyl)but-3-enoxy]benzene;hept-2-ene;3-[4-(3-nitrooxypropyl)piperazin-1-yl]propyl formate.
What is the SMILES notation for fluoromethane;[(E)-2-fluoro-4-(2-methylcyclopentyl)but-3-enoxy]benzene;hept-2-ene;3-[4-(3-nitrooxypropyl)piperazin-1-yl]propyl formate?
The canonical SMILES for fluoromethane;[(E)-2-fluoro-4-(2-methylcyclopentyl)but-3-enoxy]benzene;hept-2-ene;3-[4-(3-nitrooxypropyl)piperazin-1-yl]propyl formate is CC1CCCC1/C=C/C(F)COc1ccccc1.CC=CCCCC.CF.O=COCCCN1CCN(CCCO[N+](=O)[O-])CC1.
What is the InChIKey of fluoromethane;[(E)-2-fluoro-4-(2-methylcyclopentyl)but-3-enoxy]benzene;hept-2-ene;3-[4-(3-nitrooxypropyl)piperazin-1-yl]propyl formate?
The InChIKey is OJUXWECQTSOGGY-QFVIODRTSA-N. The full InChI is InChI=1S/C16H21FO.C11H21N3O5.C7H14.CH3F/c1-13-6-5-7-14(13)10-11-15(17)12-18-16-8-3-2-4-9-16;15-11-18-9-1-3-12-5-7-13(8-6-12)4-2-10-19-14(16)17;1-3-5-7-6-4-2;1-2/h2-4,8-11,13-15H,5-7,12H2,1H3;11H,1-10H2;3,5H,4,6-7H2,1-2H3;1H3/b11-10+;;;.
What are the key properties of fluoromethane;[(E)-2-fluoro-4-(2-methylcyclopentyl)but-3-enoxy]benzene;hept-2-ene;3-[4-(3-nitrooxypropyl)piperazin-1-yl]propyl formate?
fluoromethane;[(E)-2-fluoro-4-(2-methylcyclopentyl)but-3-enoxy]benzene;hept-2-ene;3-[4-(3-nitrooxypropyl)piperazin-1-yl]propyl formate has a molecular weight of 655.87 g/mol, XLogP of 7.50, 18 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for fluoromethane;[(E)-2-fluoro-4-(2-methylcyclopentyl)but-3-enoxy]benzene;hept-2-ene;3-[4-(3-nitrooxypropyl)piperazin-1-yl]propyl formate is sourced from PubChem (CID 143381509), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).