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

C21H17F3N2O3 — CID 118180295

IUPAC3-[(1-ethylpyrrol-2-yl)methoxy]-5-[4-(trifluoromethoxy)phenyl]-1,2-benzoxazole
SMILESCCn1cccc1COc1noc2ccc(-c3ccc(OC(F)(F)F)cc3)cc12
InChIInChI=1S/C21H17F3N2O3/c1-2-26-11-3-4-16(26)13-27-20-18-12-15(7-10-19(18)29-25-20)14-5-8-17(9-6-14)28-21(22,23)24/h3-12H,2,13H2,1H3
InChIKeyYDPZWNGKJXBMJX-UHFFFAOYSA-N
MW402.37 g/mol
LogP5.79
Rot. Bonds6

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

3-[(1-ethylpyrrol-2-yl)methoxy]-5-[4-(trifluoromethoxy)phenyl]-1,2-benzoxazole (PubChem CID 118180295) has the molecular formula C21H17F3N2O3 and a molecular weight of 402.37 g/mol. Its IUPAC name is 3-[(1-ethylpyrrol-2-yl)methoxy]-5-[4-(trifluoromethoxy)phenyl]-1,2-benzoxazole.

Molecular Properties

Compound Name3-[(1-ethylpyrrol-2-yl)methoxy]-5-[4-(trifluoromethoxy)phenyl]-1,2-benzoxazole
PubChem CID118180295
Molecular FormulaC21H17F3N2O3
Molecular Weight402.37 g/mol
Exact Mass402.12
IUPAC Name3-[(1-ethylpyrrol-2-yl)methoxy]-5-[4-(trifluoromethoxy)phenyl]-1,2-benzoxazole
SMILESCCn1cccc1COc1noc2ccc(-c3ccc(OC(F)(F)F)cc3)cc12
InChIInChI=1S/C21H17F3N2O3/c1-2-26-11-3-4-16(26)13-27-20-18-12-15(7-10-19(18)29-25-20)14-5-8-17(9-6-14)28-21(22,23)24/h3-12H,2,13H2,1H3
InChIKeyYDPZWNGKJXBMJX-UHFFFAOYSA-N
XLogP5.79
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 ≤ 55.79
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 3-[(1-ethylpyrrol-2-yl)methoxy]-5-[4-(trifluoromethoxy)phenyl]-1,2-benzoxazole?
The IUPAC name of 3-[(1-ethylpyrrol-2-yl)methoxy]-5-[4-(trifluoromethoxy)phenyl]-1,2-benzoxazole (CID 118180295) is 3-[(1-ethylpyrrol-2-yl)methoxy]-5-[4-(trifluoromethoxy)phenyl]-1,2-benzoxazole.
What is the SMILES notation for 3-[(1-ethylpyrrol-2-yl)methoxy]-5-[4-(trifluoromethoxy)phenyl]-1,2-benzoxazole?
The canonical SMILES for 3-[(1-ethylpyrrol-2-yl)methoxy]-5-[4-(trifluoromethoxy)phenyl]-1,2-benzoxazole is CCn1cccc1COc1noc2ccc(-c3ccc(OC(F)(F)F)cc3)cc12.
What is the InChIKey of 3-[(1-ethylpyrrol-2-yl)methoxy]-5-[4-(trifluoromethoxy)phenyl]-1,2-benzoxazole?
The InChIKey is YDPZWNGKJXBMJX-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H17F3N2O3/c1-2-26-11-3-4-16(26)13-27-20-18-12-15(7-10-19(18)29-25-20)14-5-8-17(9-6-14)28-21(22,23)24/h3-12H,2,13H2,1H3.
What are the key properties of 3-[(1-ethylpyrrol-2-yl)methoxy]-5-[4-(trifluoromethoxy)phenyl]-1,2-benzoxazole?
3-[(1-ethylpyrrol-2-yl)methoxy]-5-[4-(trifluoromethoxy)phenyl]-1,2-benzoxazole has a molecular weight of 402.37 g/mol, XLogP of 5.79, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(1-ethylpyrrol-2-yl)methoxy]-5-[4-(trifluoromethoxy)phenyl]-1,2-benzoxazole is sourced from PubChem (CID 118180295), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).