2,6-bis[2-[4-(trifluoromethyl)phenyl]-1,3-oxazol-5-yl]-[1,3]oxazolo[5,4-f][1,3]benzoxazole

C28H12F6N4O4 — CID 102140066

IUPAC2,6-bis[2-[4-(trifluoromethyl)phenyl]-1,3-oxazol-5-yl]-[1,3]oxazolo[5,4-f][1,3]benzoxazole
SMILESFC(F)(F)c1ccc(-c2ncc(-c3nc4cc5oc(-c6cnc(-c7ccc(C(F)(F)F)cc7)o6)nc5cc4o3)o2)cc1
InChIInChI=1S/C28H12F6N4O4/c29-27(30,31)15-5-1-13(2-6-15)23-35-11-21(41-23)25-37-17-9-20-18(10-19(17)39-25)38-26(40-20)22-12-36-24(42-22)14-3-7-16(8-4-14)28(32,33)34/h1-12H
InChIKeyFFUUYCIKAXBNRA-UHFFFAOYSA-N
MW582.42 g/mol
LogP8.65
Rot. Bonds4

About 2,6-bis[2-[4-(trifluoromethyl)phenyl]-1,3-oxazol-5-yl]-[1,3]oxazolo[5,4-f][1,3]benzoxazole

2,6-bis[2-[4-(trifluoromethyl)phenyl]-1,3-oxazol-5-yl]-[1,3]oxazolo[5,4-f][1,3]benzoxazole (PubChem CID 102140066) has the molecular formula C28H12F6N4O4 and a molecular weight of 582.42 g/mol. Its IUPAC name is 2,6-bis[2-[4-(trifluoromethyl)phenyl]-1,3-oxazol-5-yl]-[1,3]oxazolo[5,4-f][1,3]benzoxazole.

Molecular Properties

Compound Name2,6-bis[2-[4-(trifluoromethyl)phenyl]-1,3-oxazol-5-yl]-[1,3]oxazolo[5,4-f][1,3]benzoxazole
PubChem CID102140066
Molecular FormulaC28H12F6N4O4
Molecular Weight582.42 g/mol
Exact Mass582.08
IUPAC Name2,6-bis[2-[4-(trifluoromethyl)phenyl]-1,3-oxazol-5-yl]-[1,3]oxazolo[5,4-f][1,3]benzoxazole
SMILESFC(F)(F)c1ccc(-c2ncc(-c3nc4cc5oc(-c6cnc(-c7ccc(C(F)(F)F)cc7)o6)nc5cc4o3)o2)cc1
InChIInChI=1S/C28H12F6N4O4/c29-27(30,31)15-5-1-13(2-6-15)23-35-11-21(41-23)25-37-17-9-20-18(10-19(17)39-25)38-26(40-20)22-12-36-24(42-22)14-3-7-16(8-4-14)28(32,33)34/h1-12H
InChIKeyFFUUYCIKAXBNRA-UHFFFAOYSA-N
XLogP8.65
TPSA104.12 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds4
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500582.42
LogP ≤ 58.65
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

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Related Compounds

5-phenyl-2-[4-(trifluoromethyl)phenyl]-1,3-oxazole
CID 102265146
2-(4-methoxyphenyl)-5-[4-(trifluoromethyl)phenyl]-1,3-oxazole
CID 102345414
2-(4-methylphenyl)-7-[2-[4-(trifluoromethyl)phenyl]-[1,3]benzoxazolo[6,5-f][1,3]benzoxazol-7-yl]-[1,3]benzoxazolo[6,5-f][1,3]benzoxazole
CID 170372832
6-chloro-2-[4-(trifluoromethyl)phenyl]-[1,3]oxazolo[5,4-b]pyridine
CID 82337728
2-[4-(trifluoromethyl)phenyl]-1,3-benzoxazole-5-carbaldehyde
CID 145125429
[2-[4-(trifluoromethyl)phenyl]-1,3-benzoxazol-5-yl]methanamine
CID 82357703
5-(3-nitrophenyl)-2-[4-(trifluoromethyl)phenyl]-1,3-oxazole
CID 175523591
2-chloro-5-[4-(trifluoromethyl)phenyl]-1,3-oxazole
CID 71060395
2-[9,10-dimethyl-6-[6-(trifluoromethyl)-1,3-benzoxazol-2-yl]anthracen-2-yl]-6-(trifluoromethyl)-1,3-benzoxazole
CID 58028242
5-(1,1,2,2,2-pentafluoroethyl)-2-pyridin-4-yl-1,3-benzoxazole
CID 86651046
5-(4-tert-butylphenyl)-2-(4-methylphenyl)-1,3-oxazole
CID 171457388
2-(4-ethylsulfinylphenyl)-5-(trifluoromethyl)-1,3-benzoxazole
CID 118035627

Frequently Asked Questions

What is the IUPAC name of 2,6-bis[2-[4-(trifluoromethyl)phenyl]-1,3-oxazol-5-yl]-[1,3]oxazolo[5,4-f][1,3]benzoxazole?
The IUPAC name of 2,6-bis[2-[4-(trifluoromethyl)phenyl]-1,3-oxazol-5-yl]-[1,3]oxazolo[5,4-f][1,3]benzoxazole (CID 102140066) is 2,6-bis[2-[4-(trifluoromethyl)phenyl]-1,3-oxazol-5-yl]-[1,3]oxazolo[5,4-f][1,3]benzoxazole.
What is the SMILES notation for 2,6-bis[2-[4-(trifluoromethyl)phenyl]-1,3-oxazol-5-yl]-[1,3]oxazolo[5,4-f][1,3]benzoxazole?
The canonical SMILES for 2,6-bis[2-[4-(trifluoromethyl)phenyl]-1,3-oxazol-5-yl]-[1,3]oxazolo[5,4-f][1,3]benzoxazole is FC(F)(F)c1ccc(-c2ncc(-c3nc4cc5oc(-c6cnc(-c7ccc(C(F)(F)F)cc7)o6)nc5cc4o3)o2)cc1.
What is the InChIKey of 2,6-bis[2-[4-(trifluoromethyl)phenyl]-1,3-oxazol-5-yl]-[1,3]oxazolo[5,4-f][1,3]benzoxazole?
The InChIKey is FFUUYCIKAXBNRA-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H12F6N4O4/c29-27(30,31)15-5-1-13(2-6-15)23-35-11-21(41-23)25-37-17-9-20-18(10-19(17)39-25)38-26(40-20)22-12-36-24(42-22)14-3-7-16(8-4-14)28(32,33)34/h1-12H.
What are the key properties of 2,6-bis[2-[4-(trifluoromethyl)phenyl]-1,3-oxazol-5-yl]-[1,3]oxazolo[5,4-f][1,3]benzoxazole?
2,6-bis[2-[4-(trifluoromethyl)phenyl]-1,3-oxazol-5-yl]-[1,3]oxazolo[5,4-f][1,3]benzoxazole has a molecular weight of 582.42 g/mol, XLogP of 8.65, 4 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2,6-bis[2-[4-(trifluoromethyl)phenyl]-1,3-oxazol-5-yl]-[1,3]oxazolo[5,4-f][1,3]benzoxazole is sourced from PubChem (CID 102140066), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).