4,5-bis(4-methoxyphenyl)-2-[3-[4-[2-(trifluoromethyl)phenyl]triazol-1-yl]phenyl]-1,3-oxazole

C32H23F3N4O3 — CID 134145813

IUPAC4,5-bis(4-methoxyphenyl)-2-[3-[4-[2-(trifluoromethyl)phenyl]triazol-1-yl]phenyl]-1,3-oxazole
SMILESCOc1ccc(-c2nc(-c3cccc(-n4cc(-c5ccccc5C(F)(F)F)nn4)c3)oc2-c2ccc(OC)cc2)cc1
InChIInChI=1S/C32H23F3N4O3/c1-40-24-14-10-20(11-15-24)29-30(21-12-16-25(41-2)17-13-21)42-31(36-29)22-6-5-7-23(18-22)39-19-28(37-38-39)26-8-3-4-9-27(26)32(33,34)35/h3-19H,1-2H3
InChIKeyKQTIDABWGQJHJO-UHFFFAOYSA-N
MW568.56 g/mol
LogP7.96
Rot. Bonds7

About 4,5-bis(4-methoxyphenyl)-2-[3-[4-[2-(trifluoromethyl)phenyl]triazol-1-yl]phenyl]-1,3-oxazole

4,5-bis(4-methoxyphenyl)-2-[3-[4-[2-(trifluoromethyl)phenyl]triazol-1-yl]phenyl]-1,3-oxazole (PubChem CID 134145813) has the molecular formula C32H23F3N4O3 and a molecular weight of 568.56 g/mol. Its IUPAC name is 4,5-bis(4-methoxyphenyl)-2-[3-[4-[2-(trifluoromethyl)phenyl]triazol-1-yl]phenyl]-1,3-oxazole.

Molecular Properties

Compound Name4,5-bis(4-methoxyphenyl)-2-[3-[4-[2-(trifluoromethyl)phenyl]triazol-1-yl]phenyl]-1,3-oxazole
PubChem CID134145813
Molecular FormulaC32H23F3N4O3
Molecular Weight568.56 g/mol
Exact Mass568.17
IUPAC Name4,5-bis(4-methoxyphenyl)-2-[3-[4-[2-(trifluoromethyl)phenyl]triazol-1-yl]phenyl]-1,3-oxazole
SMILESCOc1ccc(-c2nc(-c3cccc(-n4cc(-c5ccccc5C(F)(F)F)nn4)c3)oc2-c2ccc(OC)cc2)cc1
InChIInChI=1S/C32H23F3N4O3/c1-40-24-14-10-20(11-15-24)29-30(21-12-16-25(41-2)17-13-21)42-31(36-29)22-6-5-7-23(18-22)39-19-28(37-38-39)26-8-3-4-9-27(26)32(33,34)35/h3-19H,1-2H3
InChIKeyKQTIDABWGQJHJO-UHFFFAOYSA-N
XLogP7.96
TPSA75.20 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500568.56
LogP ≤ 57.96
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 4,5-bis(4-methoxyphenyl)-2-[3-[4-[2-(trifluoromethyl)phenyl]triazol-1-yl]phenyl]-1,3-oxazole?
The IUPAC name of 4,5-bis(4-methoxyphenyl)-2-[3-[4-[2-(trifluoromethyl)phenyl]triazol-1-yl]phenyl]-1,3-oxazole (CID 134145813) is 4,5-bis(4-methoxyphenyl)-2-[3-[4-[2-(trifluoromethyl)phenyl]triazol-1-yl]phenyl]-1,3-oxazole.
What is the SMILES notation for 4,5-bis(4-methoxyphenyl)-2-[3-[4-[2-(trifluoromethyl)phenyl]triazol-1-yl]phenyl]-1,3-oxazole?
The canonical SMILES for 4,5-bis(4-methoxyphenyl)-2-[3-[4-[2-(trifluoromethyl)phenyl]triazol-1-yl]phenyl]-1,3-oxazole is COc1ccc(-c2nc(-c3cccc(-n4cc(-c5ccccc5C(F)(F)F)nn4)c3)oc2-c2ccc(OC)cc2)cc1.
What is the InChIKey of 4,5-bis(4-methoxyphenyl)-2-[3-[4-[2-(trifluoromethyl)phenyl]triazol-1-yl]phenyl]-1,3-oxazole?
The InChIKey is KQTIDABWGQJHJO-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H23F3N4O3/c1-40-24-14-10-20(11-15-24)29-30(21-12-16-25(41-2)17-13-21)42-31(36-29)22-6-5-7-23(18-22)39-19-28(37-38-39)26-8-3-4-9-27(26)32(33,34)35/h3-19H,1-2H3.
What are the key properties of 4,5-bis(4-methoxyphenyl)-2-[3-[4-[2-(trifluoromethyl)phenyl]triazol-1-yl]phenyl]-1,3-oxazole?
4,5-bis(4-methoxyphenyl)-2-[3-[4-[2-(trifluoromethyl)phenyl]triazol-1-yl]phenyl]-1,3-oxazole has a molecular weight of 568.56 g/mol, XLogP of 7.96, 7 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4,5-bis(4-methoxyphenyl)-2-[3-[4-[2-(trifluoromethyl)phenyl]triazol-1-yl]phenyl]-1,3-oxazole is sourced from PubChem (CID 134145813), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).