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

C21H16F3N3O4 — CID 118161893

IUPAC6-methoxy-5-[3-methyl-4-(trifluoromethoxy)phenyl]-3-(pyrimidin-2-ylmethoxy)-1,2-benzoxazole
SMILESCOc1cc2onc(OCc3ncccn3)c2cc1-c1ccc(OC(F)(F)F)c(C)c1
InChIInChI=1S/C21H16F3N3O4/c1-12-8-13(4-5-16(12)30-21(22,23)24)14-9-15-18(10-17(14)28-2)31-27-20(15)29-11-19-25-6-3-7-26-19/h3-10H,11H2,1-2H3
InChIKeyYMPSQVMLBUYJGU-UHFFFAOYSA-N
MW431.37 g/mol
LogP5.08
Rot. Bonds6

About 6-methoxy-5-[3-methyl-4-(trifluoromethoxy)phenyl]-3-(pyrimidin-2-ylmethoxy)-1,2-benzoxazole

6-methoxy-5-[3-methyl-4-(trifluoromethoxy)phenyl]-3-(pyrimidin-2-ylmethoxy)-1,2-benzoxazole (PubChem CID 118161893) has the molecular formula C21H16F3N3O4 and a molecular weight of 431.37 g/mol. Its IUPAC name is 6-methoxy-5-[3-methyl-4-(trifluoromethoxy)phenyl]-3-(pyrimidin-2-ylmethoxy)-1,2-benzoxazole.

Molecular Properties

Compound Name6-methoxy-5-[3-methyl-4-(trifluoromethoxy)phenyl]-3-(pyrimidin-2-ylmethoxy)-1,2-benzoxazole
PubChem CID118161893
Molecular FormulaC21H16F3N3O4
Molecular Weight431.37 g/mol
Exact Mass431.11
IUPAC Name6-methoxy-5-[3-methyl-4-(trifluoromethoxy)phenyl]-3-(pyrimidin-2-ylmethoxy)-1,2-benzoxazole
SMILESCOc1cc2onc(OCc3ncccn3)c2cc1-c1ccc(OC(F)(F)F)c(C)c1
InChIInChI=1S/C21H16F3N3O4/c1-12-8-13(4-5-16(12)30-21(22,23)24)14-9-15-18(10-17(14)28-2)31-27-20(15)29-11-19-25-6-3-7-26-19/h3-10H,11H2,1-2H3
InChIKeyYMPSQVMLBUYJGU-UHFFFAOYSA-N
XLogP5.08
TPSA79.50 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500431.37
LogP ≤ 55.08
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 6-methoxy-5-[3-methyl-4-(trifluoromethoxy)phenyl]-3-(pyrimidin-2-ylmethoxy)-1,2-benzoxazole?
The IUPAC name of 6-methoxy-5-[3-methyl-4-(trifluoromethoxy)phenyl]-3-(pyrimidin-2-ylmethoxy)-1,2-benzoxazole (CID 118161893) is 6-methoxy-5-[3-methyl-4-(trifluoromethoxy)phenyl]-3-(pyrimidin-2-ylmethoxy)-1,2-benzoxazole.
What is the SMILES notation for 6-methoxy-5-[3-methyl-4-(trifluoromethoxy)phenyl]-3-(pyrimidin-2-ylmethoxy)-1,2-benzoxazole?
The canonical SMILES for 6-methoxy-5-[3-methyl-4-(trifluoromethoxy)phenyl]-3-(pyrimidin-2-ylmethoxy)-1,2-benzoxazole is COc1cc2onc(OCc3ncccn3)c2cc1-c1ccc(OC(F)(F)F)c(C)c1.
What is the InChIKey of 6-methoxy-5-[3-methyl-4-(trifluoromethoxy)phenyl]-3-(pyrimidin-2-ylmethoxy)-1,2-benzoxazole?
The InChIKey is YMPSQVMLBUYJGU-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H16F3N3O4/c1-12-8-13(4-5-16(12)30-21(22,23)24)14-9-15-18(10-17(14)28-2)31-27-20(15)29-11-19-25-6-3-7-26-19/h3-10H,11H2,1-2H3.
What are the key properties of 6-methoxy-5-[3-methyl-4-(trifluoromethoxy)phenyl]-3-(pyrimidin-2-ylmethoxy)-1,2-benzoxazole?
6-methoxy-5-[3-methyl-4-(trifluoromethoxy)phenyl]-3-(pyrimidin-2-ylmethoxy)-1,2-benzoxazole has a molecular weight of 431.37 g/mol, XLogP of 5.08, 6 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 6-methoxy-5-[3-methyl-4-(trifluoromethoxy)phenyl]-3-(pyrimidin-2-ylmethoxy)-1,2-benzoxazole is sourced from PubChem (CID 118161893), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).