sodium 2-[2-(4-chloro-3-fluorophenyl)-6-(4-fluorophenyl)pyrimidin-4-yl]oxyacetate

C18H10ClF2N2NaO3 — CID 58134330

IUPACsodium 2-[2-(4-chloro-3-fluorophenyl)-6-(4-fluorophenyl)pyrimidin-4-yl]oxyacetate
SMILESO=C([O-])COc1cc(-c2ccc(F)cc2)nc(-c2ccc(Cl)c(F)c2)n1.[Na+]
InChIInChI=1S/C18H11ClF2N2O3.Na/c19-13-6-3-11(7-14(13)21)18-22-15(10-1-4-12(20)5-2-10)8-16(23-18)26-9-17(24)25;/h1-8H,9H2,(H,24,25);/q;+1/p-1
InChIKeyPISILQPUUMCBFJ-UHFFFAOYSA-M
MW398.73 g/mol
LogP-0.13
Rot. Bonds5

About sodium 2-[2-(4-chloro-3-fluorophenyl)-6-(4-fluorophenyl)pyrimidin-4-yl]oxyacetate

sodium 2-[2-(4-chloro-3-fluorophenyl)-6-(4-fluorophenyl)pyrimidin-4-yl]oxyacetate (PubChem CID 58134330) has the molecular formula C18H10ClF2N2NaO3 and a molecular weight of 398.73 g/mol. Its IUPAC name is sodium 2-[2-(4-chloro-3-fluorophenyl)-6-(4-fluorophenyl)pyrimidin-4-yl]oxyacetate.

Molecular Properties

Compound Namesodium 2-[2-(4-chloro-3-fluorophenyl)-6-(4-fluorophenyl)pyrimidin-4-yl]oxyacetate
PubChem CID58134330
Molecular FormulaC18H10ClF2N2NaO3
Molecular Weight398.73 g/mol
Exact Mass398.02
IUPAC Namesodium 2-[2-(4-chloro-3-fluorophenyl)-6-(4-fluorophenyl)pyrimidin-4-yl]oxyacetate
SMILESO=C([O-])COc1cc(-c2ccc(F)cc2)nc(-c2ccc(Cl)c(F)c2)n1.[Na+]
InChIInChI=1S/C18H11ClF2N2O3.Na/c19-13-6-3-11(7-14(13)21)18-22-15(10-1-4-12(20)5-2-10)8-16(23-18)26-9-17(24)25;/h1-8H,9H2,(H,24,25);/q;+1/p-1
InChIKeyPISILQPUUMCBFJ-UHFFFAOYSA-M
XLogP-0.13
TPSA75.14 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500398.73
LogP ≤ 5-0.13
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of sodium 2-[2-(4-chloro-3-fluorophenyl)-6-(4-fluorophenyl)pyrimidin-4-yl]oxyacetate?
The IUPAC name of sodium 2-[2-(4-chloro-3-fluorophenyl)-6-(4-fluorophenyl)pyrimidin-4-yl]oxyacetate (CID 58134330) is sodium 2-[2-(4-chloro-3-fluorophenyl)-6-(4-fluorophenyl)pyrimidin-4-yl]oxyacetate.
What is the SMILES notation for sodium 2-[2-(4-chloro-3-fluorophenyl)-6-(4-fluorophenyl)pyrimidin-4-yl]oxyacetate?
The canonical SMILES for sodium 2-[2-(4-chloro-3-fluorophenyl)-6-(4-fluorophenyl)pyrimidin-4-yl]oxyacetate is O=C([O-])COc1cc(-c2ccc(F)cc2)nc(-c2ccc(Cl)c(F)c2)n1.[Na+].
What is the InChIKey of sodium 2-[2-(4-chloro-3-fluorophenyl)-6-(4-fluorophenyl)pyrimidin-4-yl]oxyacetate?
The InChIKey is PISILQPUUMCBFJ-UHFFFAOYSA-M. The full InChI is InChI=1S/C18H11ClF2N2O3.Na/c19-13-6-3-11(7-14(13)21)18-22-15(10-1-4-12(20)5-2-10)8-16(23-18)26-9-17(24)25;/h1-8H,9H2,(H,24,25);/q;+1/p-1.
What are the key properties of sodium 2-[2-(4-chloro-3-fluorophenyl)-6-(4-fluorophenyl)pyrimidin-4-yl]oxyacetate?
sodium 2-[2-(4-chloro-3-fluorophenyl)-6-(4-fluorophenyl)pyrimidin-4-yl]oxyacetate has a molecular weight of 398.73 g/mol, XLogP of -0.13, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for sodium 2-[2-(4-chloro-3-fluorophenyl)-6-(4-fluorophenyl)pyrimidin-4-yl]oxyacetate is sourced from PubChem (CID 58134330), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).