5-[2-(1,3-benzoxazol-5-yl)-1,1,1,3,3,3-hexafluoropropan-2-yl]-2-(4-prop-2-enoxyphenyl)-1,3-benzoxazole

C26H16F6N2O3 — CID 155173770

IUPAC5-[2-(1,3-benzoxazol-5-yl)-1,1,1,3,3,3-hexafluoropropan-2-yl]-2-(4-prop-2-enoxyphenyl)-1,3-benzoxazole
SMILESC=CCOc1ccc(-c2nc3cc(C(c4ccc5ocnc5c4)(C(F)(F)F)C(F)(F)F)ccc3o2)cc1
InChIInChI=1S/C26H16F6N2O3/c1-2-11-35-18-7-3-15(4-8-18)23-34-20-13-17(6-10-22(20)37-23)24(25(27,28)29,26(30,31)32)16-5-9-21-19(12-16)33-14-36-21/h2-10,12-14H,1,11H2
InChIKeyJKYAJRMYGNZVMI-UHFFFAOYSA-N
MW518.41 g/mol
LogP7.61
Rot. Bonds6

About 5-[2-(1,3-benzoxazol-5-yl)-1,1,1,3,3,3-hexafluoropropan-2-yl]-2-(4-prop-2-enoxyphenyl)-1,3-benzoxazole

5-[2-(1,3-benzoxazol-5-yl)-1,1,1,3,3,3-hexafluoropropan-2-yl]-2-(4-prop-2-enoxyphenyl)-1,3-benzoxazole (PubChem CID 155173770) has the molecular formula C26H16F6N2O3 and a molecular weight of 518.41 g/mol. Its IUPAC name is 5-[2-(1,3-benzoxazol-5-yl)-1,1,1,3,3,3-hexafluoropropan-2-yl]-2-(4-prop-2-enoxyphenyl)-1,3-benzoxazole.

Molecular Properties

Compound Name5-[2-(1,3-benzoxazol-5-yl)-1,1,1,3,3,3-hexafluoropropan-2-yl]-2-(4-prop-2-enoxyphenyl)-1,3-benzoxazole
PubChem CID155173770
Molecular FormulaC26H16F6N2O3
Molecular Weight518.41 g/mol
Exact Mass518.11
IUPAC Name5-[2-(1,3-benzoxazol-5-yl)-1,1,1,3,3,3-hexafluoropropan-2-yl]-2-(4-prop-2-enoxyphenyl)-1,3-benzoxazole
SMILESC=CCOc1ccc(-c2nc3cc(C(c4ccc5ocnc5c4)(C(F)(F)F)C(F)(F)F)ccc3o2)cc1
InChIInChI=1S/C26H16F6N2O3/c1-2-11-35-18-7-3-15(4-8-18)23-34-20-13-17(6-10-22(20)37-23)24(25(27,28)29,26(30,31)32)16-5-9-21-19(12-16)33-14-36-21/h2-10,12-14H,1,11H2
InChIKeyJKYAJRMYGNZVMI-UHFFFAOYSA-N
XLogP7.61
TPSA61.29 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500518.41
LogP ≤ 57.61
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

Analyze 5-[2-(1,3-benzoxazol-5-yl)-1,1,1,3,3,3-hexafluoropropan-2-yl]-2-(4-prop-2-enoxyphenyl)-1,3-benzoxazole with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 5-[2-(1,3-benzoxazol-5-yl)-1,1,1,3,3,3-hexafluoropropan-2-yl]-2-(4-prop-2-enoxyphenyl)-1,3-benzoxazole?
The IUPAC name of 5-[2-(1,3-benzoxazol-5-yl)-1,1,1,3,3,3-hexafluoropropan-2-yl]-2-(4-prop-2-enoxyphenyl)-1,3-benzoxazole (CID 155173770) is 5-[2-(1,3-benzoxazol-5-yl)-1,1,1,3,3,3-hexafluoropropan-2-yl]-2-(4-prop-2-enoxyphenyl)-1,3-benzoxazole.
What is the SMILES notation for 5-[2-(1,3-benzoxazol-5-yl)-1,1,1,3,3,3-hexafluoropropan-2-yl]-2-(4-prop-2-enoxyphenyl)-1,3-benzoxazole?
The canonical SMILES for 5-[2-(1,3-benzoxazol-5-yl)-1,1,1,3,3,3-hexafluoropropan-2-yl]-2-(4-prop-2-enoxyphenyl)-1,3-benzoxazole is C=CCOc1ccc(-c2nc3cc(C(c4ccc5ocnc5c4)(C(F)(F)F)C(F)(F)F)ccc3o2)cc1.
What is the InChIKey of 5-[2-(1,3-benzoxazol-5-yl)-1,1,1,3,3,3-hexafluoropropan-2-yl]-2-(4-prop-2-enoxyphenyl)-1,3-benzoxazole?
The InChIKey is JKYAJRMYGNZVMI-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H16F6N2O3/c1-2-11-35-18-7-3-15(4-8-18)23-34-20-13-17(6-10-22(20)37-23)24(25(27,28)29,26(30,31)32)16-5-9-21-19(12-16)33-14-36-21/h2-10,12-14H,1,11H2.
What are the key properties of 5-[2-(1,3-benzoxazol-5-yl)-1,1,1,3,3,3-hexafluoropropan-2-yl]-2-(4-prop-2-enoxyphenyl)-1,3-benzoxazole?
5-[2-(1,3-benzoxazol-5-yl)-1,1,1,3,3,3-hexafluoropropan-2-yl]-2-(4-prop-2-enoxyphenyl)-1,3-benzoxazole has a molecular weight of 518.41 g/mol, XLogP of 7.61, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[2-(1,3-benzoxazol-5-yl)-1,1,1,3,3,3-hexafluoropropan-2-yl]-2-(4-prop-2-enoxyphenyl)-1,3-benzoxazole is sourced from PubChem (CID 155173770), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).