3-[(1-propan-2-ylpyrrol-2-yl)methoxy]-5-[4-(trifluoromethoxy)phenyl]-1,2-benzoxazole

C22H19F3N2O3 — CID 118180293

IUPAC3-[(1-propan-2-ylpyrrol-2-yl)methoxy]-5-[4-(trifluoromethoxy)phenyl]-1,2-benzoxazole
SMILESCC(C)n1cccc1COc1noc2ccc(-c3ccc(OC(F)(F)F)cc3)cc12
InChIInChI=1S/C22H19F3N2O3/c1-14(2)27-11-3-4-17(27)13-28-21-19-12-16(7-10-20(19)30-26-21)15-5-8-18(9-6-15)29-22(23,24)25/h3-12,14H,13H2,1-2H3
InChIKeyCXRCWFYAVSNJMC-UHFFFAOYSA-N
MW416.40 g/mol
LogP6.35
Rot. Bonds6

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

3-[(1-propan-2-ylpyrrol-2-yl)methoxy]-5-[4-(trifluoromethoxy)phenyl]-1,2-benzoxazole (PubChem CID 118180293) has the molecular formula C22H19F3N2O3 and a molecular weight of 416.40 g/mol. Its IUPAC name is 3-[(1-propan-2-ylpyrrol-2-yl)methoxy]-5-[4-(trifluoromethoxy)phenyl]-1,2-benzoxazole.

Molecular Properties

Compound Name3-[(1-propan-2-ylpyrrol-2-yl)methoxy]-5-[4-(trifluoromethoxy)phenyl]-1,2-benzoxazole
PubChem CID118180293
Molecular FormulaC22H19F3N2O3
Molecular Weight416.40 g/mol
Exact Mass416.13
IUPAC Name3-[(1-propan-2-ylpyrrol-2-yl)methoxy]-5-[4-(trifluoromethoxy)phenyl]-1,2-benzoxazole
SMILESCC(C)n1cccc1COc1noc2ccc(-c3ccc(OC(F)(F)F)cc3)cc12
InChIInChI=1S/C22H19F3N2O3/c1-14(2)27-11-3-4-17(27)13-28-21-19-12-16(7-10-20(19)30-26-21)15-5-8-18(9-6-15)29-22(23,24)25/h3-12,14H,13H2,1-2H3
InChIKeyCXRCWFYAVSNJMC-UHFFFAOYSA-N
XLogP6.35
TPSA49.42 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500416.40
LogP ≤ 56.35
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 3-[(1-propan-2-ylpyrrol-2-yl)methoxy]-5-[4-(trifluoromethoxy)phenyl]-1,2-benzoxazole?
The IUPAC name of 3-[(1-propan-2-ylpyrrol-2-yl)methoxy]-5-[4-(trifluoromethoxy)phenyl]-1,2-benzoxazole (CID 118180293) is 3-[(1-propan-2-ylpyrrol-2-yl)methoxy]-5-[4-(trifluoromethoxy)phenyl]-1,2-benzoxazole.
What is the SMILES notation for 3-[(1-propan-2-ylpyrrol-2-yl)methoxy]-5-[4-(trifluoromethoxy)phenyl]-1,2-benzoxazole?
The canonical SMILES for 3-[(1-propan-2-ylpyrrol-2-yl)methoxy]-5-[4-(trifluoromethoxy)phenyl]-1,2-benzoxazole is CC(C)n1cccc1COc1noc2ccc(-c3ccc(OC(F)(F)F)cc3)cc12.
What is the InChIKey of 3-[(1-propan-2-ylpyrrol-2-yl)methoxy]-5-[4-(trifluoromethoxy)phenyl]-1,2-benzoxazole?
The InChIKey is CXRCWFYAVSNJMC-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H19F3N2O3/c1-14(2)27-11-3-4-17(27)13-28-21-19-12-16(7-10-20(19)30-26-21)15-5-8-18(9-6-15)29-22(23,24)25/h3-12,14H,13H2,1-2H3.
What are the key properties of 3-[(1-propan-2-ylpyrrol-2-yl)methoxy]-5-[4-(trifluoromethoxy)phenyl]-1,2-benzoxazole?
3-[(1-propan-2-ylpyrrol-2-yl)methoxy]-5-[4-(trifluoromethoxy)phenyl]-1,2-benzoxazole has a molecular weight of 416.40 g/mol, XLogP of 6.35, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(1-propan-2-ylpyrrol-2-yl)methoxy]-5-[4-(trifluoromethoxy)phenyl]-1,2-benzoxazole is sourced from PubChem (CID 118180293), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).