7-methoxy-3-(pyrimidin-2-ylmethoxy)-5-[4-(trifluoromethoxy)phenyl]-1,2-benzoxazole

C20H14F3N3O4 — CID 118161955

IUPAC7-methoxy-3-(pyrimidin-2-ylmethoxy)-5-[4-(trifluoromethoxy)phenyl]-1,2-benzoxazole
SMILESCOc1cc(-c2ccc(OC(F)(F)F)cc2)cc2c(OCc3ncccn3)noc12
InChIInChI=1S/C20H14F3N3O4/c1-27-16-10-13(12-3-5-14(6-4-12)29-20(21,22)23)9-15-18(16)30-26-19(15)28-11-17-24-7-2-8-25-17/h2-10H,11H2,1H3
InChIKeyVVPSMODVKHMRIF-UHFFFAOYSA-N
MW417.34 g/mol
LogP4.77
Rot. Bonds6

About 7-methoxy-3-(pyrimidin-2-ylmethoxy)-5-[4-(trifluoromethoxy)phenyl]-1,2-benzoxazole

7-methoxy-3-(pyrimidin-2-ylmethoxy)-5-[4-(trifluoromethoxy)phenyl]-1,2-benzoxazole (PubChem CID 118161955) has the molecular formula C20H14F3N3O4 and a molecular weight of 417.34 g/mol. Its IUPAC name is 7-methoxy-3-(pyrimidin-2-ylmethoxy)-5-[4-(trifluoromethoxy)phenyl]-1,2-benzoxazole.

Molecular Properties

Compound Name7-methoxy-3-(pyrimidin-2-ylmethoxy)-5-[4-(trifluoromethoxy)phenyl]-1,2-benzoxazole
PubChem CID118161955
Molecular FormulaC20H14F3N3O4
Molecular Weight417.34 g/mol
Exact Mass417.09
IUPAC Name7-methoxy-3-(pyrimidin-2-ylmethoxy)-5-[4-(trifluoromethoxy)phenyl]-1,2-benzoxazole
SMILESCOc1cc(-c2ccc(OC(F)(F)F)cc2)cc2c(OCc3ncccn3)noc12
InChIInChI=1S/C20H14F3N3O4/c1-27-16-10-13(12-3-5-14(6-4-12)29-20(21,22)23)9-15-18(16)30-26-19(15)28-11-17-24-7-2-8-25-17/h2-10H,11H2,1H3
InChIKeyVVPSMODVKHMRIF-UHFFFAOYSA-N
XLogP4.77
TPSA79.50 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500417.34
LogP ≤ 54.77
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 7-methoxy-3-(pyrimidin-2-ylmethoxy)-5-[4-(trifluoromethoxy)phenyl]-1,2-benzoxazole?
The IUPAC name of 7-methoxy-3-(pyrimidin-2-ylmethoxy)-5-[4-(trifluoromethoxy)phenyl]-1,2-benzoxazole (CID 118161955) is 7-methoxy-3-(pyrimidin-2-ylmethoxy)-5-[4-(trifluoromethoxy)phenyl]-1,2-benzoxazole.
What is the SMILES notation for 7-methoxy-3-(pyrimidin-2-ylmethoxy)-5-[4-(trifluoromethoxy)phenyl]-1,2-benzoxazole?
The canonical SMILES for 7-methoxy-3-(pyrimidin-2-ylmethoxy)-5-[4-(trifluoromethoxy)phenyl]-1,2-benzoxazole is COc1cc(-c2ccc(OC(F)(F)F)cc2)cc2c(OCc3ncccn3)noc12.
What is the InChIKey of 7-methoxy-3-(pyrimidin-2-ylmethoxy)-5-[4-(trifluoromethoxy)phenyl]-1,2-benzoxazole?
The InChIKey is VVPSMODVKHMRIF-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H14F3N3O4/c1-27-16-10-13(12-3-5-14(6-4-12)29-20(21,22)23)9-15-18(16)30-26-19(15)28-11-17-24-7-2-8-25-17/h2-10H,11H2,1H3.
What are the key properties of 7-methoxy-3-(pyrimidin-2-ylmethoxy)-5-[4-(trifluoromethoxy)phenyl]-1,2-benzoxazole?
7-methoxy-3-(pyrimidin-2-ylmethoxy)-5-[4-(trifluoromethoxy)phenyl]-1,2-benzoxazole has a molecular weight of 417.34 g/mol, XLogP of 4.77, 6 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 7-methoxy-3-(pyrimidin-2-ylmethoxy)-5-[4-(trifluoromethoxy)phenyl]-1,2-benzoxazole is sourced from PubChem (CID 118161955), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).