fluoro 3-chloro-2-ethoxy-5-fluoro-6-phenoxy-4-(pyridine-3-carbonyl)benzoate

C21H14ClF2NO5 — CID 141476663

IUPACfluoro 3-chloro-2-ethoxy-5-fluoro-6-phenoxy-4-(pyridine-3-carbonyl)benzoate
SMILESCCOc1c(Cl)c(C(=O)c2cccnc2)c(F)c(Oc2ccccc2)c1C(=O)OF
InChIInChI=1S/C21H14ClF2NO5/c1-2-28-19-15(21(27)30-24)20(29-13-8-4-3-5-9-13)17(23)14(16(19)22)18(26)12-7-6-10-25-11-12/h3-11H,2H2,1H3
InChIKeyTUEVXZKPMNKKCA-UHFFFAOYSA-N
MW433.79 g/mol
LogP5.34
Rot. Bonds7

About fluoro 3-chloro-2-ethoxy-5-fluoro-6-phenoxy-4-(pyridine-3-carbonyl)benzoate

fluoro 3-chloro-2-ethoxy-5-fluoro-6-phenoxy-4-(pyridine-3-carbonyl)benzoate (PubChem CID 141476663) has the molecular formula C21H14ClF2NO5 and a molecular weight of 433.79 g/mol. Its IUPAC name is fluoro 3-chloro-2-ethoxy-5-fluoro-6-phenoxy-4-(pyridine-3-carbonyl)benzoate.

Molecular Properties

Compound Namefluoro 3-chloro-2-ethoxy-5-fluoro-6-phenoxy-4-(pyridine-3-carbonyl)benzoate
PubChem CID141476663
Molecular FormulaC21H14ClF2NO5
Molecular Weight433.79 g/mol
Exact Mass433.05
IUPAC Namefluoro 3-chloro-2-ethoxy-5-fluoro-6-phenoxy-4-(pyridine-3-carbonyl)benzoate
SMILESCCOc1c(Cl)c(C(=O)c2cccnc2)c(F)c(Oc2ccccc2)c1C(=O)OF
InChIInChI=1S/C21H14ClF2NO5/c1-2-28-19-15(21(27)30-24)20(29-13-8-4-3-5-9-13)17(23)14(16(19)22)18(26)12-7-6-10-25-11-12/h3-11H,2H2,1H3
InChIKeyTUEVXZKPMNKKCA-UHFFFAOYSA-N
XLogP5.34
TPSA74.72 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500433.79
LogP ≤ 55.34
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of fluoro 3-chloro-2-ethoxy-5-fluoro-6-phenoxy-4-(pyridine-3-carbonyl)benzoate?
The IUPAC name of fluoro 3-chloro-2-ethoxy-5-fluoro-6-phenoxy-4-(pyridine-3-carbonyl)benzoate (CID 141476663) is fluoro 3-chloro-2-ethoxy-5-fluoro-6-phenoxy-4-(pyridine-3-carbonyl)benzoate.
What is the SMILES notation for fluoro 3-chloro-2-ethoxy-5-fluoro-6-phenoxy-4-(pyridine-3-carbonyl)benzoate?
The canonical SMILES for fluoro 3-chloro-2-ethoxy-5-fluoro-6-phenoxy-4-(pyridine-3-carbonyl)benzoate is CCOc1c(Cl)c(C(=O)c2cccnc2)c(F)c(Oc2ccccc2)c1C(=O)OF.
What is the InChIKey of fluoro 3-chloro-2-ethoxy-5-fluoro-6-phenoxy-4-(pyridine-3-carbonyl)benzoate?
The InChIKey is TUEVXZKPMNKKCA-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H14ClF2NO5/c1-2-28-19-15(21(27)30-24)20(29-13-8-4-3-5-9-13)17(23)14(16(19)22)18(26)12-7-6-10-25-11-12/h3-11H,2H2,1H3.
What are the key properties of fluoro 3-chloro-2-ethoxy-5-fluoro-6-phenoxy-4-(pyridine-3-carbonyl)benzoate?
fluoro 3-chloro-2-ethoxy-5-fluoro-6-phenoxy-4-(pyridine-3-carbonyl)benzoate has a molecular weight of 433.79 g/mol, XLogP of 5.34, 7 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for fluoro 3-chloro-2-ethoxy-5-fluoro-6-phenoxy-4-(pyridine-3-carbonyl)benzoate is sourced from PubChem (CID 141476663), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).