2-[3-[4-(4-fluorophenyl)phenoxy]propoxy]-1,3-dinitrobenzene

C21H17FN2O6 — CID 22360131

IUPAC2-[3-[4-(4-fluorophenyl)phenoxy]propoxy]-1,3-dinitrobenzene
SMILESO=[N+]([O-])c1cccc([N+](=O)[O-])c1OCCCOc1ccc(-c2ccc(F)cc2)cc1
InChIInChI=1S/C21H17FN2O6/c22-17-9-5-15(6-10-17)16-7-11-18(12-8-16)29-13-2-14-30-21-19(23(25)26)3-1-4-20(21)24(27)28/h1,3-12H,2,13-14H2
InChIKeyPAOHOIRNSGKDLW-UHFFFAOYSA-N
MW412.37 g/mol
LogP5.16
Rot. Bonds9

About 2-[3-[4-(4-fluorophenyl)phenoxy]propoxy]-1,3-dinitrobenzene

2-[3-[4-(4-fluorophenyl)phenoxy]propoxy]-1,3-dinitrobenzene (PubChem CID 22360131) has the molecular formula C21H17FN2O6 and a molecular weight of 412.37 g/mol. Its IUPAC name is 2-[3-[4-(4-fluorophenyl)phenoxy]propoxy]-1,3-dinitrobenzene.

Molecular Properties

Compound Name2-[3-[4-(4-fluorophenyl)phenoxy]propoxy]-1,3-dinitrobenzene
PubChem CID22360131
Molecular FormulaC21H17FN2O6
Molecular Weight412.37 g/mol
Exact Mass412.11
IUPAC Name2-[3-[4-(4-fluorophenyl)phenoxy]propoxy]-1,3-dinitrobenzene
SMILESO=[N+]([O-])c1cccc([N+](=O)[O-])c1OCCCOc1ccc(-c2ccc(F)cc2)cc1
InChIInChI=1S/C21H17FN2O6/c22-17-9-5-15(6-10-17)16-7-11-18(12-8-16)29-13-2-14-30-21-19(23(25)26)3-1-4-20(21)24(27)28/h1,3-12H,2,13-14H2
InChIKeyPAOHOIRNSGKDLW-UHFFFAOYSA-N
XLogP5.16
TPSA104.74 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500412.37
LogP ≤ 55.16
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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

2-[2-(4-fluorophenoxy)ethyl]-4-nitroisoindole-1,3-dione
CID 7233405
1-[4-(4-ethoxyphenoxy)butoxy]-2-nitrobenzene
CID 2899468
2-[4-(4-fluorophenyl)phenoxy]ethyloxidanium
CID 163801809
1-fluoro-2-(2-methoxyethoxy)-3-nitrobenzene
CID 53255698
1-[2-(4-fluorophenoxy)ethoxy]-3-methyl-2-nitrobenzene
CID 112828309
3-[4-(4-fluorophenyl)phenoxy]propan-1-ol
CID 54464679
2-but-3-ynoxy-1-fluoro-3-nitrobenzene
CID 104832240
4-fluoro-2-[3-(5-fluoro-2-nitrophenoxy)propoxy]-1-nitrobenzene
CID 7533666
bicyclo[2.2.0]hexa-1,3,5-triene;1-ethoxy-2-nitrobenzene
CID 175518367
4-(2-fluoro-6-nitrophenoxy)butane-1-sulfonamide
CID 104832483
2-[3-(4-fluorophenoxy)propoxy]guanidine;nitric acid
CID 117067931
4-(2-fluoro-6-nitrophenoxy)-2-methylbutan-2-ol
CID 104832230

Frequently Asked Questions

What is the IUPAC name of 2-[3-[4-(4-fluorophenyl)phenoxy]propoxy]-1,3-dinitrobenzene?
The IUPAC name of 2-[3-[4-(4-fluorophenyl)phenoxy]propoxy]-1,3-dinitrobenzene (CID 22360131) is 2-[3-[4-(4-fluorophenyl)phenoxy]propoxy]-1,3-dinitrobenzene.
What is the SMILES notation for 2-[3-[4-(4-fluorophenyl)phenoxy]propoxy]-1,3-dinitrobenzene?
The canonical SMILES for 2-[3-[4-(4-fluorophenyl)phenoxy]propoxy]-1,3-dinitrobenzene is O=[N+]([O-])c1cccc([N+](=O)[O-])c1OCCCOc1ccc(-c2ccc(F)cc2)cc1.
What is the InChIKey of 2-[3-[4-(4-fluorophenyl)phenoxy]propoxy]-1,3-dinitrobenzene?
The InChIKey is PAOHOIRNSGKDLW-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H17FN2O6/c22-17-9-5-15(6-10-17)16-7-11-18(12-8-16)29-13-2-14-30-21-19(23(25)26)3-1-4-20(21)24(27)28/h1,3-12H,2,13-14H2.
What are the key properties of 2-[3-[4-(4-fluorophenyl)phenoxy]propoxy]-1,3-dinitrobenzene?
2-[3-[4-(4-fluorophenyl)phenoxy]propoxy]-1,3-dinitrobenzene has a molecular weight of 412.37 g/mol, XLogP of 5.16, 9 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-[4-(4-fluorophenyl)phenoxy]propoxy]-1,3-dinitrobenzene is sourced from PubChem (CID 22360131), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).