1-fluoro-4-nitrobenzene;1-[3-(4-nitrophenoxy)propyl]pyrrolidine;3-pyrrolidin-1-ylpropan-1-ol

C26H37FN4O6 — CID 159007183

IUPAC1-fluoro-4-nitrobenzene;1-[3-(4-nitrophenoxy)propyl]pyrrolidine;3-pyrrolidin-1-ylpropan-1-ol
SMILESO=[N+]([O-])c1ccc(F)cc1.O=[N+]([O-])c1ccc(OCCCN2CCCC2)cc1.OCCCN1CCCC1
InChIInChI=1S/C13H18N2O3.C7H15NO.C6H4FNO2/c16-15(17)12-4-6-13(7-5-12)18-11-3-10-14-8-1-2-9-14;9-7-3-6-8-4-1-2-5-8;7-5-1-3-6(4-2-5)8(9)10/h4-7H,1-3,8-11H2;9H,1-7H2;1-4H
InChIKeyJSBLBOHLUFBBQT-UHFFFAOYSA-N
MW520.60 g/mol
LogP4.66
Rot. Bonds10

About 1-fluoro-4-nitrobenzene;1-[3-(4-nitrophenoxy)propyl]pyrrolidine;3-pyrrolidin-1-ylpropan-1-ol

1-fluoro-4-nitrobenzene;1-[3-(4-nitrophenoxy)propyl]pyrrolidine;3-pyrrolidin-1-ylpropan-1-ol (PubChem CID 159007183) has the molecular formula C26H37FN4O6 and a molecular weight of 520.60 g/mol. Its IUPAC name is 1-fluoro-4-nitrobenzene;1-[3-(4-nitrophenoxy)propyl]pyrrolidine;3-pyrrolidin-1-ylpropan-1-ol.

Molecular Properties

Compound Name1-fluoro-4-nitrobenzene;1-[3-(4-nitrophenoxy)propyl]pyrrolidine;3-pyrrolidin-1-ylpropan-1-ol
PubChem CID159007183
Molecular FormulaC26H37FN4O6
Molecular Weight520.60 g/mol
Exact Mass520.27
IUPAC Name1-fluoro-4-nitrobenzene;1-[3-(4-nitrophenoxy)propyl]pyrrolidine;3-pyrrolidin-1-ylpropan-1-ol
SMILESO=[N+]([O-])c1ccc(F)cc1.O=[N+]([O-])c1ccc(OCCCN2CCCC2)cc1.OCCCN1CCCC1
InChIInChI=1S/C13H18N2O3.C7H15NO.C6H4FNO2/c16-15(17)12-4-6-13(7-5-12)18-11-3-10-14-8-1-2-9-14;9-7-3-6-8-4-1-2-5-8;7-5-1-3-6(4-2-5)8(9)10/h4-7H,1-3,8-11H2;9H,1-7H2;1-4H
InChIKeyJSBLBOHLUFBBQT-UHFFFAOYSA-N
XLogP4.66
TPSA122.22 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds10
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500520.60
LogP ≤ 54.66
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', '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

1-[3-(4-nitrophenoxy)propyl]pyrrolidine
CID 2232563
1-[2-(4-nitrophenoxy)ethyl]pyrrolidine;2-pyrrolidin-1-ylethanol
CID 158202191
2-methoxy-2-methylpropane;1-[3-(4-nitrophenoxy)propyl]pyrrolidine
CID 69091522
1-[3-(4-nitrophenoxy)propyl]piperazine
CID 2944313
1-[3-(4-fluorophenoxy)propyl]azepane;oxalic acid
CID 2944017
1-[3-(4-nitrophenoxy)propyl]piperidin-4-one
CID 46203824
1-ethyl-4-[3-(4-nitrophenoxy)propyl]piperazine;oxalic acid
CID 2961425
4-nitro-2-(3-piperidin-1-ylpropoxy)benzoic acid
CID 158404682
2-[1-[3-(4-fluorophenoxy)propyl]piperidin-4-yl]ethanol
CID 139776336
5-[4-[3-(azepan-1-yl)propoxy]phenyl]pentan-1-ol
CID 52937427
[1-[3-(4-fluorophenoxy)propyl]piperidin-4-yl]-(4-fluorophenyl)methanone
CID 14968317
4-phenylphenol;1-[3-(4-phenylphenoxy)propyl]pyrrolidine;3-pyrrolidin-1-ylpropan-1-ol
CID 161417756

Frequently Asked Questions

What is the IUPAC name of 1-fluoro-4-nitrobenzene;1-[3-(4-nitrophenoxy)propyl]pyrrolidine;3-pyrrolidin-1-ylpropan-1-ol?
The IUPAC name of 1-fluoro-4-nitrobenzene;1-[3-(4-nitrophenoxy)propyl]pyrrolidine;3-pyrrolidin-1-ylpropan-1-ol (CID 159007183) is 1-fluoro-4-nitrobenzene;1-[3-(4-nitrophenoxy)propyl]pyrrolidine;3-pyrrolidin-1-ylpropan-1-ol.
What is the SMILES notation for 1-fluoro-4-nitrobenzene;1-[3-(4-nitrophenoxy)propyl]pyrrolidine;3-pyrrolidin-1-ylpropan-1-ol?
The canonical SMILES for 1-fluoro-4-nitrobenzene;1-[3-(4-nitrophenoxy)propyl]pyrrolidine;3-pyrrolidin-1-ylpropan-1-ol is O=[N+]([O-])c1ccc(F)cc1.O=[N+]([O-])c1ccc(OCCCN2CCCC2)cc1.OCCCN1CCCC1.
What is the InChIKey of 1-fluoro-4-nitrobenzene;1-[3-(4-nitrophenoxy)propyl]pyrrolidine;3-pyrrolidin-1-ylpropan-1-ol?
The InChIKey is JSBLBOHLUFBBQT-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H18N2O3.C7H15NO.C6H4FNO2/c16-15(17)12-4-6-13(7-5-12)18-11-3-10-14-8-1-2-9-14;9-7-3-6-8-4-1-2-5-8;7-5-1-3-6(4-2-5)8(9)10/h4-7H,1-3,8-11H2;9H,1-7H2;1-4H.
What are the key properties of 1-fluoro-4-nitrobenzene;1-[3-(4-nitrophenoxy)propyl]pyrrolidine;3-pyrrolidin-1-ylpropan-1-ol?
1-fluoro-4-nitrobenzene;1-[3-(4-nitrophenoxy)propyl]pyrrolidine;3-pyrrolidin-1-ylpropan-1-ol has a molecular weight of 520.60 g/mol, XLogP of 4.66, 10 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 1-fluoro-4-nitrobenzene;1-[3-(4-nitrophenoxy)propyl]pyrrolidine;3-pyrrolidin-1-ylpropan-1-ol is sourced from PubChem (CID 159007183), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).