3-[2-(2-methylpyrrol-1-yl)ethoxy]-5-[4-(trifluoromethoxy)phenyl]-1,2-benzoxazole

C21H17F3N2O3 — CID 118180301

IUPAC3-[2-(2-methylpyrrol-1-yl)ethoxy]-5-[4-(trifluoromethoxy)phenyl]-1,2-benzoxazole
SMILESCc1cccn1CCOc1noc2ccc(-c3ccc(OC(F)(F)F)cc3)cc12
InChIInChI=1S/C21H17F3N2O3/c1-14-3-2-10-26(14)11-12-27-20-18-13-16(6-9-19(18)29-25-20)15-4-7-17(8-5-15)28-21(22,23)24/h2-10,13H,11-12H2,1H3
InChIKeyWRCLBSBZDGGXFR-UHFFFAOYSA-N
MW402.37 g/mol
LogP5.58
Rot. Bonds6

About 3-[2-(2-methylpyrrol-1-yl)ethoxy]-5-[4-(trifluoromethoxy)phenyl]-1,2-benzoxazole

3-[2-(2-methylpyrrol-1-yl)ethoxy]-5-[4-(trifluoromethoxy)phenyl]-1,2-benzoxazole (PubChem CID 118180301) has the molecular formula C21H17F3N2O3 and a molecular weight of 402.37 g/mol. Its IUPAC name is 3-[2-(2-methylpyrrol-1-yl)ethoxy]-5-[4-(trifluoromethoxy)phenyl]-1,2-benzoxazole.

Molecular Properties

Compound Name3-[2-(2-methylpyrrol-1-yl)ethoxy]-5-[4-(trifluoromethoxy)phenyl]-1,2-benzoxazole
PubChem CID118180301
Molecular FormulaC21H17F3N2O3
Molecular Weight402.37 g/mol
Exact Mass402.12
IUPAC Name3-[2-(2-methylpyrrol-1-yl)ethoxy]-5-[4-(trifluoromethoxy)phenyl]-1,2-benzoxazole
SMILESCc1cccn1CCOc1noc2ccc(-c3ccc(OC(F)(F)F)cc3)cc12
InChIInChI=1S/C21H17F3N2O3/c1-14-3-2-10-26(14)11-12-27-20-18-13-16(6-9-19(18)29-25-20)15-4-7-17(8-5-15)28-21(22,23)24/h2-10,13H,11-12H2,1H3
InChIKeyWRCLBSBZDGGXFR-UHFFFAOYSA-N
XLogP5.58
TPSA49.42 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500402.37
LogP ≤ 55.58
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 3-[2-(2-methylpyrrol-1-yl)ethoxy]-5-[4-(trifluoromethoxy)phenyl]-1,2-benzoxazole?
The IUPAC name of 3-[2-(2-methylpyrrol-1-yl)ethoxy]-5-[4-(trifluoromethoxy)phenyl]-1,2-benzoxazole (CID 118180301) is 3-[2-(2-methylpyrrol-1-yl)ethoxy]-5-[4-(trifluoromethoxy)phenyl]-1,2-benzoxazole.
What is the SMILES notation for 3-[2-(2-methylpyrrol-1-yl)ethoxy]-5-[4-(trifluoromethoxy)phenyl]-1,2-benzoxazole?
The canonical SMILES for 3-[2-(2-methylpyrrol-1-yl)ethoxy]-5-[4-(trifluoromethoxy)phenyl]-1,2-benzoxazole is Cc1cccn1CCOc1noc2ccc(-c3ccc(OC(F)(F)F)cc3)cc12.
What is the InChIKey of 3-[2-(2-methylpyrrol-1-yl)ethoxy]-5-[4-(trifluoromethoxy)phenyl]-1,2-benzoxazole?
The InChIKey is WRCLBSBZDGGXFR-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H17F3N2O3/c1-14-3-2-10-26(14)11-12-27-20-18-13-16(6-9-19(18)29-25-20)15-4-7-17(8-5-15)28-21(22,23)24/h2-10,13H,11-12H2,1H3.
What are the key properties of 3-[2-(2-methylpyrrol-1-yl)ethoxy]-5-[4-(trifluoromethoxy)phenyl]-1,2-benzoxazole?
3-[2-(2-methylpyrrol-1-yl)ethoxy]-5-[4-(trifluoromethoxy)phenyl]-1,2-benzoxazole has a molecular weight of 402.37 g/mol, XLogP of 5.58, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[2-(2-methylpyrrol-1-yl)ethoxy]-5-[4-(trifluoromethoxy)phenyl]-1,2-benzoxazole is sourced from PubChem (CID 118180301), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).