5-(2,2-difluoro-1,3-benzodioxol-5-yl)-3-(pyrimidin-2-ylmethoxy)-1,2-benzoxazole

C19H11F2N3O4 — CID 118161934

IUPAC5-(2,2-difluoro-1,3-benzodioxol-5-yl)-3-(pyrimidin-2-ylmethoxy)-1,2-benzoxazole
SMILESFC1(F)Oc2ccc(-c3ccc4onc(OCc5ncccn5)c4c3)cc2O1
InChIInChI=1S/C19H11F2N3O4/c20-19(21)26-15-5-3-12(9-16(15)27-19)11-2-4-14-13(8-11)18(24-28-14)25-10-17-22-6-1-7-23-17/h1-9H,10H2
InChIKeyVXGLJFGYMCZLRU-UHFFFAOYSA-N
MW383.31 g/mol
LogP4.19
Rot. Bonds4

About 5-(2,2-difluoro-1,3-benzodioxol-5-yl)-3-(pyrimidin-2-ylmethoxy)-1,2-benzoxazole

5-(2,2-difluoro-1,3-benzodioxol-5-yl)-3-(pyrimidin-2-ylmethoxy)-1,2-benzoxazole (PubChem CID 118161934) has the molecular formula C19H11F2N3O4 and a molecular weight of 383.31 g/mol. Its IUPAC name is 5-(2,2-difluoro-1,3-benzodioxol-5-yl)-3-(pyrimidin-2-ylmethoxy)-1,2-benzoxazole.

Molecular Properties

Compound Name5-(2,2-difluoro-1,3-benzodioxol-5-yl)-3-(pyrimidin-2-ylmethoxy)-1,2-benzoxazole
PubChem CID118161934
Molecular FormulaC19H11F2N3O4
Molecular Weight383.31 g/mol
Exact Mass383.07
IUPAC Name5-(2,2-difluoro-1,3-benzodioxol-5-yl)-3-(pyrimidin-2-ylmethoxy)-1,2-benzoxazole
SMILESFC1(F)Oc2ccc(-c3ccc4onc(OCc5ncccn5)c4c3)cc2O1
InChIInChI=1S/C19H11F2N3O4/c20-19(21)26-15-5-3-12(9-16(15)27-19)11-2-4-14-13(8-11)18(24-28-14)25-10-17-22-6-1-7-23-17/h1-9H,10H2
InChIKeyVXGLJFGYMCZLRU-UHFFFAOYSA-N
XLogP4.19
TPSA79.50 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500383.31
LogP ≤ 54.19
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 5-(2,2-difluoro-1,3-benzodioxol-5-yl)-3-(pyrimidin-2-ylmethoxy)-1,2-benzoxazole?
The IUPAC name of 5-(2,2-difluoro-1,3-benzodioxol-5-yl)-3-(pyrimidin-2-ylmethoxy)-1,2-benzoxazole (CID 118161934) is 5-(2,2-difluoro-1,3-benzodioxol-5-yl)-3-(pyrimidin-2-ylmethoxy)-1,2-benzoxazole.
What is the SMILES notation for 5-(2,2-difluoro-1,3-benzodioxol-5-yl)-3-(pyrimidin-2-ylmethoxy)-1,2-benzoxazole?
The canonical SMILES for 5-(2,2-difluoro-1,3-benzodioxol-5-yl)-3-(pyrimidin-2-ylmethoxy)-1,2-benzoxazole is FC1(F)Oc2ccc(-c3ccc4onc(OCc5ncccn5)c4c3)cc2O1.
What is the InChIKey of 5-(2,2-difluoro-1,3-benzodioxol-5-yl)-3-(pyrimidin-2-ylmethoxy)-1,2-benzoxazole?
The InChIKey is VXGLJFGYMCZLRU-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H11F2N3O4/c20-19(21)26-15-5-3-12(9-16(15)27-19)11-2-4-14-13(8-11)18(24-28-14)25-10-17-22-6-1-7-23-17/h1-9H,10H2.
What are the key properties of 5-(2,2-difluoro-1,3-benzodioxol-5-yl)-3-(pyrimidin-2-ylmethoxy)-1,2-benzoxazole?
5-(2,2-difluoro-1,3-benzodioxol-5-yl)-3-(pyrimidin-2-ylmethoxy)-1,2-benzoxazole has a molecular weight of 383.31 g/mol, XLogP of 4.19, 4 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(2,2-difluoro-1,3-benzodioxol-5-yl)-3-(pyrimidin-2-ylmethoxy)-1,2-benzoxazole is sourced from PubChem (CID 118161934), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).