(E)-3-[4-[6-(2,4-dinitrophenoxy)-2,2,3,3,4,4,5,5-octafluorohexoxy]phenyl]prop-2-enoic acid

C21H14F8N2O8 — CID 18546641

IUPAC(E)-3-[4-[6-(2,4-dinitrophenoxy)-2,2,3,3,4,4,5,5-octafluorohexoxy]phenyl]prop-2-enoic acid
SMILESO=C(O)/C=C/c1ccc(OCC(F)(F)C(F)(F)C(F)(F)C(F)(F)COc2ccc([N+](=O)[O-])cc2[N+](=O)[O-])cc1
InChIInChI=1S/C21H14F8N2O8/c22-18(23,10-38-14-5-1-12(2-6-14)3-8-17(32)33)20(26,27)21(28,29)19(24,25)11-39-16-7-4-13(30(34)35)9-15(16)31(36)37/h1-9H,10-11H2,(H,32,33)/b8-3+
InChIKeyFFDSPFRVVMINGK-FPYGCLRLSA-N
MW574.33 g/mol
LogP5.60
Rot. Bonds13

About (E)-3-[4-[6-(2,4-dinitrophenoxy)-2,2,3,3,4,4,5,5-octafluorohexoxy]phenyl]prop-2-enoic acid

(E)-3-[4-[6-(2,4-dinitrophenoxy)-2,2,3,3,4,4,5,5-octafluorohexoxy]phenyl]prop-2-enoic acid (PubChem CID 18546641) has the molecular formula C21H14F8N2O8 and a molecular weight of 574.33 g/mol. Its IUPAC name is (E)-3-[4-[6-(2,4-dinitrophenoxy)-2,2,3,3,4,4,5,5-octafluorohexoxy]phenyl]prop-2-enoic acid.

Molecular Properties

Compound Name(E)-3-[4-[6-(2,4-dinitrophenoxy)-2,2,3,3,4,4,5,5-octafluorohexoxy]phenyl]prop-2-enoic acid
PubChem CID18546641
Molecular FormulaC21H14F8N2O8
Molecular Weight574.33 g/mol
Exact Mass574.06
IUPAC Name(E)-3-[4-[6-(2,4-dinitrophenoxy)-2,2,3,3,4,4,5,5-octafluorohexoxy]phenyl]prop-2-enoic acid
SMILESO=C(O)/C=C/c1ccc(OCC(F)(F)C(F)(F)C(F)(F)C(F)(F)COc2ccc([N+](=O)[O-])cc2[N+](=O)[O-])cc1
InChIInChI=1S/C21H14F8N2O8/c22-18(23,10-38-14-5-1-12(2-6-14)3-8-17(32)33)20(26,27)21(28,29)19(24,25)11-39-16-7-4-13(30(34)35)9-15(16)31(36)37/h1-9H,10-11H2,(H,32,33)/b8-3+
InChIKeyFFDSPFRVVMINGK-FPYGCLRLSA-N
XLogP5.60
TPSA142.04 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds13
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500574.33
LogP ≤ 55.60
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'Perfluorinated_chain', 'substructure': 'N/A'}

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Related Compounds

4-[6-(2,4-dinitrophenoxy)-2,2,3,3,4,4,5,5-octafluorohexoxy]benzaldehyde
CID 18546637
(4-cyanophenyl) 4-[6-(2,4-dinitrophenoxy)-2,2,3,3,4,4,5,5-octafluorohexoxy]benzoate
CID 18546635
(E)-3-[4-(2-fluoroethoxy)-3-nitrophenyl]prop-2-enoic acid
CID 80694288
(E)-3-[4-(3-fluoropropoxy)-3-nitrophenyl]prop-2-enoic acid
CID 81114819
(E)-3-[4-(2,2-difluoroethoxy)-3-nitrophenyl]prop-2-enoic acid
CID 54939622
(Z)-3-(3-nitro-4-prop-2-enoxyphenyl)prop-2-enoic acid
CID 82152605
(Z)-3-(3-nitro-4-phenylmethoxyphenyl)prop-2-enoic acid
CID 82152609
2-(2,4-dinitrophenoxy)acetyl chloride
CID 15133534
(E)-3-[4-(3-amino-2-methyl-3-oxopropoxy)-3-nitrophenyl]prop-2-enoic acid
CID 43312324
(E)-3-[3-(2-methylprop-2-enoxy)-4-nitrophenyl]prop-2-enoic acid
CID 62116112
(E)-3-[3-fluoro-4-(2,2,2-trifluoroethoxy)phenyl]prop-2-enoic acid
CID 29058103
(E)-3-(4-nitrophenyl)prop-2-enoic acid;piperazine
CID 54606193

Frequently Asked Questions

What is the IUPAC name of (E)-3-[4-[6-(2,4-dinitrophenoxy)-2,2,3,3,4,4,5,5-octafluorohexoxy]phenyl]prop-2-enoic acid?
The IUPAC name of (E)-3-[4-[6-(2,4-dinitrophenoxy)-2,2,3,3,4,4,5,5-octafluorohexoxy]phenyl]prop-2-enoic acid (CID 18546641) is (E)-3-[4-[6-(2,4-dinitrophenoxy)-2,2,3,3,4,4,5,5-octafluorohexoxy]phenyl]prop-2-enoic acid.
What is the SMILES notation for (E)-3-[4-[6-(2,4-dinitrophenoxy)-2,2,3,3,4,4,5,5-octafluorohexoxy]phenyl]prop-2-enoic acid?
The canonical SMILES for (E)-3-[4-[6-(2,4-dinitrophenoxy)-2,2,3,3,4,4,5,5-octafluorohexoxy]phenyl]prop-2-enoic acid is O=C(O)/C=C/c1ccc(OCC(F)(F)C(F)(F)C(F)(F)C(F)(F)COc2ccc([N+](=O)[O-])cc2[N+](=O)[O-])cc1.
What is the InChIKey of (E)-3-[4-[6-(2,4-dinitrophenoxy)-2,2,3,3,4,4,5,5-octafluorohexoxy]phenyl]prop-2-enoic acid?
The InChIKey is FFDSPFRVVMINGK-FPYGCLRLSA-N. The full InChI is InChI=1S/C21H14F8N2O8/c22-18(23,10-38-14-5-1-12(2-6-14)3-8-17(32)33)20(26,27)21(28,29)19(24,25)11-39-16-7-4-13(30(34)35)9-15(16)31(36)37/h1-9H,10-11H2,(H,32,33)/b8-3+.
What are the key properties of (E)-3-[4-[6-(2,4-dinitrophenoxy)-2,2,3,3,4,4,5,5-octafluorohexoxy]phenyl]prop-2-enoic acid?
(E)-3-[4-[6-(2,4-dinitrophenoxy)-2,2,3,3,4,4,5,5-octafluorohexoxy]phenyl]prop-2-enoic acid has a molecular weight of 574.33 g/mol, XLogP of 5.60, 13 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-3-[4-[6-(2,4-dinitrophenoxy)-2,2,3,3,4,4,5,5-octafluorohexoxy]phenyl]prop-2-enoic acid is sourced from PubChem (CID 18546641), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).