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

C20H15F3N2O3 — CID 118180298

IUPAC3-[(1-methylpyrrol-2-yl)methoxy]-5-[4-(trifluoromethoxy)phenyl]-1,2-benzoxazole
SMILESCn1cccc1COc1noc2ccc(-c3ccc(OC(F)(F)F)cc3)cc12
InChIInChI=1S/C20H15F3N2O3/c1-25-10-2-3-15(25)12-26-19-17-11-14(6-9-18(17)28-24-19)13-4-7-16(8-5-13)27-20(21,22)23/h2-11H,12H2,1H3
InChIKeyJYFJAYSDVWAJGC-UHFFFAOYSA-N
MW388.35 g/mol
LogP5.31
Rot. Bonds5

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

3-[(1-methylpyrrol-2-yl)methoxy]-5-[4-(trifluoromethoxy)phenyl]-1,2-benzoxazole (PubChem CID 118180298) has the molecular formula C20H15F3N2O3 and a molecular weight of 388.35 g/mol. Its IUPAC name is 3-[(1-methylpyrrol-2-yl)methoxy]-5-[4-(trifluoromethoxy)phenyl]-1,2-benzoxazole.

Molecular Properties

Compound Name3-[(1-methylpyrrol-2-yl)methoxy]-5-[4-(trifluoromethoxy)phenyl]-1,2-benzoxazole
PubChem CID118180298
Molecular FormulaC20H15F3N2O3
Molecular Weight388.35 g/mol
Exact Mass388.10
IUPAC Name3-[(1-methylpyrrol-2-yl)methoxy]-5-[4-(trifluoromethoxy)phenyl]-1,2-benzoxazole
SMILESCn1cccc1COc1noc2ccc(-c3ccc(OC(F)(F)F)cc3)cc12
InChIInChI=1S/C20H15F3N2O3/c1-25-10-2-3-15(25)12-26-19-17-11-14(6-9-18(17)28-24-19)13-4-7-16(8-5-13)27-20(21,22)23/h2-11H,12H2,1H3
InChIKeyJYFJAYSDVWAJGC-UHFFFAOYSA-N
XLogP5.31
TPSA49.42 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500388.35
LogP ≤ 55.31
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 3-[(1-methylpyrrol-2-yl)methoxy]-5-[4-(trifluoromethoxy)phenyl]-1,2-benzoxazole?
The IUPAC name of 3-[(1-methylpyrrol-2-yl)methoxy]-5-[4-(trifluoromethoxy)phenyl]-1,2-benzoxazole (CID 118180298) is 3-[(1-methylpyrrol-2-yl)methoxy]-5-[4-(trifluoromethoxy)phenyl]-1,2-benzoxazole.
What is the SMILES notation for 3-[(1-methylpyrrol-2-yl)methoxy]-5-[4-(trifluoromethoxy)phenyl]-1,2-benzoxazole?
The canonical SMILES for 3-[(1-methylpyrrol-2-yl)methoxy]-5-[4-(trifluoromethoxy)phenyl]-1,2-benzoxazole is Cn1cccc1COc1noc2ccc(-c3ccc(OC(F)(F)F)cc3)cc12.
What is the InChIKey of 3-[(1-methylpyrrol-2-yl)methoxy]-5-[4-(trifluoromethoxy)phenyl]-1,2-benzoxazole?
The InChIKey is JYFJAYSDVWAJGC-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H15F3N2O3/c1-25-10-2-3-15(25)12-26-19-17-11-14(6-9-18(17)28-24-19)13-4-7-16(8-5-13)27-20(21,22)23/h2-11H,12H2,1H3.
What are the key properties of 3-[(1-methylpyrrol-2-yl)methoxy]-5-[4-(trifluoromethoxy)phenyl]-1,2-benzoxazole?
3-[(1-methylpyrrol-2-yl)methoxy]-5-[4-(trifluoromethoxy)phenyl]-1,2-benzoxazole has a molecular weight of 388.35 g/mol, XLogP of 5.31, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(1-methylpyrrol-2-yl)methoxy]-5-[4-(trifluoromethoxy)phenyl]-1,2-benzoxazole is sourced from PubChem (CID 118180298), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).