(4-cyanophenyl) 4-[6-(2,4-dinitrophenoxy)-2,2,3,3,4,4,5,5-octafluorohexoxy]benzoate

C26H15F8N3O8 — CID 18546635

IUPAC(4-cyanophenyl) 4-[6-(2,4-dinitrophenoxy)-2,2,3,3,4,4,5,5-octafluorohexoxy]benzoate
SMILESN#Cc1ccc(OC(=O)c2ccc(OCC(F)(F)C(F)(F)C(F)(F)C(F)(F)COc3ccc([N+](=O)[O-])cc3[N+](=O)[O-])cc2)cc1
InChIInChI=1S/C26H15F8N3O8/c27-23(28,13-43-18-8-3-16(4-9-18)22(38)45-19-6-1-15(12-35)2-7-19)25(31,32)26(33,34)24(29,30)14-44-21-10-5-17(36(39)40)11-20(21)37(41)42/h1-11H,13-14H2
InChIKeyHZQRQGCGTXFNTK-UHFFFAOYSA-N
MW649.40 g/mol
LogP6.59
Rot. Bonds13

About (4-cyanophenyl) 4-[6-(2,4-dinitrophenoxy)-2,2,3,3,4,4,5,5-octafluorohexoxy]benzoate

(4-cyanophenyl) 4-[6-(2,4-dinitrophenoxy)-2,2,3,3,4,4,5,5-octafluorohexoxy]benzoate (PubChem CID 18546635) has the molecular formula C26H15F8N3O8 and a molecular weight of 649.40 g/mol. Its IUPAC name is (4-cyanophenyl) 4-[6-(2,4-dinitrophenoxy)-2,2,3,3,4,4,5,5-octafluorohexoxy]benzoate.

Molecular Properties

Compound Name(4-cyanophenyl) 4-[6-(2,4-dinitrophenoxy)-2,2,3,3,4,4,5,5-octafluorohexoxy]benzoate
PubChem CID18546635
Molecular FormulaC26H15F8N3O8
Molecular Weight649.40 g/mol
Exact Mass649.07
IUPAC Name(4-cyanophenyl) 4-[6-(2,4-dinitrophenoxy)-2,2,3,3,4,4,5,5-octafluorohexoxy]benzoate
SMILESN#Cc1ccc(OC(=O)c2ccc(OCC(F)(F)C(F)(F)C(F)(F)C(F)(F)COc3ccc([N+](=O)[O-])cc3[N+](=O)[O-])cc2)cc1
InChIInChI=1S/C26H15F8N3O8/c27-23(28,13-43-18-8-3-16(4-9-18)22(38)45-19-6-1-15(12-35)2-7-19)25(31,32)26(33,34)24(29,30)14-44-21-10-5-17(36(39)40)11-20(21)37(41)42/h1-11H,13-14H2
InChIKeyHZQRQGCGTXFNTK-UHFFFAOYSA-N
XLogP6.59
TPSA154.83 Ų
H-Bond Donors
H-Bond Acceptors9
Rotatable Bonds13
Heavy Atoms45
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500649.40
LogP ≤ 56.59
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

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

Analyze (4-cyanophenyl) 4-[6-(2,4-dinitrophenoxy)-2,2,3,3,4,4,5,5-octafluorohexoxy]benzoate with MolForge

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Related Compounds

4-[6-(2,4-dinitrophenoxy)-2,2,3,3,4,4,5,5-octafluorohexoxy]benzaldehyde
CID 18546637
(E)-3-[4-[6-(2,4-dinitrophenoxy)-2,2,3,3,4,4,5,5-octafluorohexoxy]phenyl]prop-2-enoic acid
CID 18546641
(4-cyanophenyl) 2-chloro-4-nitrobenzoate
CID 2394827
(4-cyanophenyl) 4-(1,1,2,2,3,3,4,4,5,5,6,6,7,7,7-pentadecafluoroheptyl)benzoate
CID 71320861
(4-cyanophenyl) 4-(2-oxobut-3-enoxy)benzoate
CID 90898711
[4-(2-oxobut-3-enoxy)phenyl] 4-cyanobenzoate
CID 121338826
4-[6-(2,5-diaminophenoxy)-2,2,3,3,4,4,5,5-octafluorohexoxy]benzonitrile
CID 20675264
2-(2,4-dinitrophenoxy)acetyl chloride
CID 15133534
4-[2-(3-nitrophenoxy)acetyl]benzonitrile
CID 60693124
(4-cyanophenyl) 4-(azepan-1-yl)-3-nitrobenzoate
CID 7913025
N-(2-cyanophenyl)-2-(2,4-dinitrophenoxy)acetamide
CID 17359267
5-[4-(4-cyanophenyl)phenoxy]pentyl 4-[4-[6-(4-nitrophenoxy)hexoxy]phenyl]benzoate
CID 102582544

Frequently Asked Questions

What is the IUPAC name of (4-cyanophenyl) 4-[6-(2,4-dinitrophenoxy)-2,2,3,3,4,4,5,5-octafluorohexoxy]benzoate?
The IUPAC name of (4-cyanophenyl) 4-[6-(2,4-dinitrophenoxy)-2,2,3,3,4,4,5,5-octafluorohexoxy]benzoate (CID 18546635) is (4-cyanophenyl) 4-[6-(2,4-dinitrophenoxy)-2,2,3,3,4,4,5,5-octafluorohexoxy]benzoate.
What is the SMILES notation for (4-cyanophenyl) 4-[6-(2,4-dinitrophenoxy)-2,2,3,3,4,4,5,5-octafluorohexoxy]benzoate?
The canonical SMILES for (4-cyanophenyl) 4-[6-(2,4-dinitrophenoxy)-2,2,3,3,4,4,5,5-octafluorohexoxy]benzoate is N#Cc1ccc(OC(=O)c2ccc(OCC(F)(F)C(F)(F)C(F)(F)C(F)(F)COc3ccc([N+](=O)[O-])cc3[N+](=O)[O-])cc2)cc1.
What is the InChIKey of (4-cyanophenyl) 4-[6-(2,4-dinitrophenoxy)-2,2,3,3,4,4,5,5-octafluorohexoxy]benzoate?
The InChIKey is HZQRQGCGTXFNTK-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H15F8N3O8/c27-23(28,13-43-18-8-3-16(4-9-18)22(38)45-19-6-1-15(12-35)2-7-19)25(31,32)26(33,34)24(29,30)14-44-21-10-5-17(36(39)40)11-20(21)37(41)42/h1-11H,13-14H2.
What are the key properties of (4-cyanophenyl) 4-[6-(2,4-dinitrophenoxy)-2,2,3,3,4,4,5,5-octafluorohexoxy]benzoate?
(4-cyanophenyl) 4-[6-(2,4-dinitrophenoxy)-2,2,3,3,4,4,5,5-octafluorohexoxy]benzoate has a molecular weight of 649.40 g/mol, XLogP of 6.59, 13 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for (4-cyanophenyl) 4-[6-(2,4-dinitrophenoxy)-2,2,3,3,4,4,5,5-octafluorohexoxy]benzoate is sourced from PubChem (CID 18546635), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).