3-[(4-methoxy-2-pyridinyl)methoxy]-5-[4-(trifluoromethoxy)phenyl]-1,2-benzoxazole

C21H15F3N2O4 — CID 118161862

IUPAC3-[(4-methoxy-2-pyridinyl)methoxy]-5-[4-(trifluoromethoxy)phenyl]-1,2-benzoxazole
SMILESCOc1ccnc(COc2noc3ccc(-c4ccc(OC(F)(F)F)cc4)cc23)c1
InChIInChI=1S/C21H15F3N2O4/c1-27-17-8-9-25-15(11-17)12-28-20-18-10-14(4-7-19(18)30-26-20)13-2-5-16(6-3-13)29-21(22,23)24/h2-11H,12H2,1H3
InChIKeyJEYBNVZNPDNUDS-UHFFFAOYSA-N
MW416.36 g/mol
LogP5.38
Rot. Bonds6

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

3-[(4-methoxy-2-pyridinyl)methoxy]-5-[4-(trifluoromethoxy)phenyl]-1,2-benzoxazole (PubChem CID 118161862) has the molecular formula C21H15F3N2O4 and a molecular weight of 416.36 g/mol. Its IUPAC name is 3-[(4-methoxy-2-pyridinyl)methoxy]-5-[4-(trifluoromethoxy)phenyl]-1,2-benzoxazole.

Molecular Properties

Compound Name3-[(4-methoxy-2-pyridinyl)methoxy]-5-[4-(trifluoromethoxy)phenyl]-1,2-benzoxazole
PubChem CID118161862
Molecular FormulaC21H15F3N2O4
Molecular Weight416.36 g/mol
Exact Mass416.10
IUPAC Name3-[(4-methoxy-2-pyridinyl)methoxy]-5-[4-(trifluoromethoxy)phenyl]-1,2-benzoxazole
SMILESCOc1ccnc(COc2noc3ccc(-c4ccc(OC(F)(F)F)cc4)cc23)c1
InChIInChI=1S/C21H15F3N2O4/c1-27-17-8-9-25-15(11-17)12-28-20-18-10-14(4-7-19(18)30-26-20)13-2-5-16(6-3-13)29-21(22,23)24/h2-11H,12H2,1H3
InChIKeyJEYBNVZNPDNUDS-UHFFFAOYSA-N
XLogP5.38
TPSA66.61 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500416.36
LogP ≤ 55.38
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 3-[(4-methoxy-2-pyridinyl)methoxy]-5-[4-(trifluoromethoxy)phenyl]-1,2-benzoxazole?
The IUPAC name of 3-[(4-methoxy-2-pyridinyl)methoxy]-5-[4-(trifluoromethoxy)phenyl]-1,2-benzoxazole (CID 118161862) is 3-[(4-methoxy-2-pyridinyl)methoxy]-5-[4-(trifluoromethoxy)phenyl]-1,2-benzoxazole.
What is the SMILES notation for 3-[(4-methoxy-2-pyridinyl)methoxy]-5-[4-(trifluoromethoxy)phenyl]-1,2-benzoxazole?
The canonical SMILES for 3-[(4-methoxy-2-pyridinyl)methoxy]-5-[4-(trifluoromethoxy)phenyl]-1,2-benzoxazole is COc1ccnc(COc2noc3ccc(-c4ccc(OC(F)(F)F)cc4)cc23)c1.
What is the InChIKey of 3-[(4-methoxy-2-pyridinyl)methoxy]-5-[4-(trifluoromethoxy)phenyl]-1,2-benzoxazole?
The InChIKey is JEYBNVZNPDNUDS-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H15F3N2O4/c1-27-17-8-9-25-15(11-17)12-28-20-18-10-14(4-7-19(18)30-26-20)13-2-5-16(6-3-13)29-21(22,23)24/h2-11H,12H2,1H3.
What are the key properties of 3-[(4-methoxy-2-pyridinyl)methoxy]-5-[4-(trifluoromethoxy)phenyl]-1,2-benzoxazole?
3-[(4-methoxy-2-pyridinyl)methoxy]-5-[4-(trifluoromethoxy)phenyl]-1,2-benzoxazole has a molecular weight of 416.36 g/mol, XLogP of 5.38, 6 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(4-methoxy-2-pyridinyl)methoxy]-5-[4-(trifluoromethoxy)phenyl]-1,2-benzoxazole is sourced from PubChem (CID 118161862), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).