diethyl 2-[4-[[3-chloro-5-(trifluoromethyl)-2-pyridinyl]oxy]-2-nitrophenoxy]propanedioate

C19H16ClF3N2O8 — CID 19008611

IUPACdiethyl 2-[4-[[3-chloro-5-(trifluoromethyl)-2-pyridinyl]oxy]-2-nitrophenoxy]propanedioate
SMILESCCOC(=O)C(Oc1ccc(Oc2ncc(C(F)(F)F)cc2Cl)cc1[N+](=O)[O-])C(=O)OCC
InChIInChI=1S/C19H16ClF3N2O8/c1-3-30-17(26)15(18(27)31-4-2)33-14-6-5-11(8-13(14)25(28)29)32-16-12(20)7-10(9-24-16)19(21,22)23/h5-9,15H,3-4H2,1-2H3
InChIKeyWMQOYMFQDILUTQ-UHFFFAOYSA-N
MW492.79 g/mol
LogP4.33
Rot. Bonds9

About diethyl 2-[4-[[3-chloro-5-(trifluoromethyl)-2-pyridinyl]oxy]-2-nitrophenoxy]propanedioate

diethyl 2-[4-[[3-chloro-5-(trifluoromethyl)-2-pyridinyl]oxy]-2-nitrophenoxy]propanedioate (PubChem CID 19008611) has the molecular formula C19H16ClF3N2O8 and a molecular weight of 492.79 g/mol. Its IUPAC name is diethyl 2-[4-[[3-chloro-5-(trifluoromethyl)-2-pyridinyl]oxy]-2-nitrophenoxy]propanedioate.

Molecular Properties

Compound Namediethyl 2-[4-[[3-chloro-5-(trifluoromethyl)-2-pyridinyl]oxy]-2-nitrophenoxy]propanedioate
PubChem CID19008611
Molecular FormulaC19H16ClF3N2O8
Molecular Weight492.79 g/mol
Exact Mass492.05
IUPAC Namediethyl 2-[4-[[3-chloro-5-(trifluoromethyl)-2-pyridinyl]oxy]-2-nitrophenoxy]propanedioate
SMILESCCOC(=O)C(Oc1ccc(Oc2ncc(C(F)(F)F)cc2Cl)cc1[N+](=O)[O-])C(=O)OCC
InChIInChI=1S/C19H16ClF3N2O8/c1-3-30-17(26)15(18(27)31-4-2)33-14-6-5-11(8-13(14)25(28)29)32-16-12(20)7-10(9-24-16)19(21,22)23/h5-9,15H,3-4H2,1-2H3
InChIKeyWMQOYMFQDILUTQ-UHFFFAOYSA-N
XLogP4.33
TPSA127.09 Ų
H-Bond Donors
H-Bond Acceptors9
Rotatable Bonds9
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500492.79
LogP ≤ 54.33
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of diethyl 2-[4-[[3-chloro-5-(trifluoromethyl)-2-pyridinyl]oxy]-2-nitrophenoxy]propanedioate?
The IUPAC name of diethyl 2-[4-[[3-chloro-5-(trifluoromethyl)-2-pyridinyl]oxy]-2-nitrophenoxy]propanedioate (CID 19008611) is diethyl 2-[4-[[3-chloro-5-(trifluoromethyl)-2-pyridinyl]oxy]-2-nitrophenoxy]propanedioate.
What is the SMILES notation for diethyl 2-[4-[[3-chloro-5-(trifluoromethyl)-2-pyridinyl]oxy]-2-nitrophenoxy]propanedioate?
The canonical SMILES for diethyl 2-[4-[[3-chloro-5-(trifluoromethyl)-2-pyridinyl]oxy]-2-nitrophenoxy]propanedioate is CCOC(=O)C(Oc1ccc(Oc2ncc(C(F)(F)F)cc2Cl)cc1[N+](=O)[O-])C(=O)OCC.
What is the InChIKey of diethyl 2-[4-[[3-chloro-5-(trifluoromethyl)-2-pyridinyl]oxy]-2-nitrophenoxy]propanedioate?
The InChIKey is WMQOYMFQDILUTQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H16ClF3N2O8/c1-3-30-17(26)15(18(27)31-4-2)33-14-6-5-11(8-13(14)25(28)29)32-16-12(20)7-10(9-24-16)19(21,22)23/h5-9,15H,3-4H2,1-2H3.
What are the key properties of diethyl 2-[4-[[3-chloro-5-(trifluoromethyl)-2-pyridinyl]oxy]-2-nitrophenoxy]propanedioate?
diethyl 2-[4-[[3-chloro-5-(trifluoromethyl)-2-pyridinyl]oxy]-2-nitrophenoxy]propanedioate has a molecular weight of 492.79 g/mol, XLogP of 4.33, 9 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for diethyl 2-[4-[[3-chloro-5-(trifluoromethyl)-2-pyridinyl]oxy]-2-nitrophenoxy]propanedioate is sourced from PubChem (CID 19008611), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).