5-[1,1,1,3,3,3-hexafluoro-2-[2-(4-methylphenyl)-1,3-benzoxazol-5-yl]propan-2-yl]-2-phenyl-1,3-benzoxazole

C30H18F6N2O2 — CID 144938043

IUPAC5-[1,1,1,3,3,3-hexafluoro-2-[2-(4-methylphenyl)-1,3-benzoxazol-5-yl]propan-2-yl]-2-phenyl-1,3-benzoxazole
SMILESCc1ccc(-c2nc3cc(C(c4ccc5oc(-c6ccccc6)nc5c4)(C(F)(F)F)C(F)(F)F)ccc3o2)cc1
InChIInChI=1S/C30H18F6N2O2/c1-17-7-9-19(10-8-17)27-38-23-16-21(12-14-25(23)40-27)28(29(31,32)33,30(34,35)36)20-11-13-24-22(15-20)37-26(39-24)18-5-3-2-4-6-18/h2-16H,1H3
InChIKeyOWDRGEJFLWDYCT-UHFFFAOYSA-N
MW552.47 g/mol
LogP9.02
Rot. Bonds4

About 5-[1,1,1,3,3,3-hexafluoro-2-[2-(4-methylphenyl)-1,3-benzoxazol-5-yl]propan-2-yl]-2-phenyl-1,3-benzoxazole

5-[1,1,1,3,3,3-hexafluoro-2-[2-(4-methylphenyl)-1,3-benzoxazol-5-yl]propan-2-yl]-2-phenyl-1,3-benzoxazole (PubChem CID 144938043) has the molecular formula C30H18F6N2O2 and a molecular weight of 552.47 g/mol. Its IUPAC name is 5-[1,1,1,3,3,3-hexafluoro-2-[2-(4-methylphenyl)-1,3-benzoxazol-5-yl]propan-2-yl]-2-phenyl-1,3-benzoxazole.

Molecular Properties

Compound Name5-[1,1,1,3,3,3-hexafluoro-2-[2-(4-methylphenyl)-1,3-benzoxazol-5-yl]propan-2-yl]-2-phenyl-1,3-benzoxazole
PubChem CID144938043
Molecular FormulaC30H18F6N2O2
Molecular Weight552.47 g/mol
Exact Mass552.13
IUPAC Name5-[1,1,1,3,3,3-hexafluoro-2-[2-(4-methylphenyl)-1,3-benzoxazol-5-yl]propan-2-yl]-2-phenyl-1,3-benzoxazole
SMILESCc1ccc(-c2nc3cc(C(c4ccc5oc(-c6ccccc6)nc5c4)(C(F)(F)F)C(F)(F)F)ccc3o2)cc1
InChIInChI=1S/C30H18F6N2O2/c1-17-7-9-19(10-8-17)27-38-23-16-21(12-14-25(23)40-27)28(29(31,32)33,30(34,35)36)20-11-13-24-22(15-20)37-26(39-24)18-5-3-2-4-6-18/h2-16H,1H3
InChIKeyOWDRGEJFLWDYCT-UHFFFAOYSA-N
XLogP9.02
TPSA52.06 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500552.47
LogP ≤ 59.02
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

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
5-methyl-2-[4-(5-methyl-1,3-benzoxazol-2-yl)phenyl]-1,3-benzoxazole
CID 11588133
2-[4-[3,5-bis[4-(5-methyl-1,3-benzoxazol-2-yl)phenyl]phenyl]phenyl]-5-methyl-1,3-benzoxazole
CID 22960109
5-methyl-2-[3-(5-methyl-1,3-benzoxazol-2-yl)phenyl]-1,3-benzoxazole
CID 950413
2-pyridin-4-yl-5-(1,1,1,2-tetrafluoropropan-2-yl)-1,3-benzoxazole
CID 58148180
2-[4-(1,3-benzoxazol-2-yl)phenyl]-6-methyl-1,3-benzoxazole;methanamine;6-methyl-2-phenyl-1,3-benzoxazole;2-(4-methylphenyl)-6-phenyl-[1,3]oxazolo[5,4-f][1,3]benzoxazole
CID 162036197
5-(1,1,2,2,2-pentafluoroethyl)-2-pyridin-4-yl-1,3-benzoxazole
CID 86651046
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
2-[5-[2-(1,3-benzoxazol-5-yl)-1,1,1,3,3,3-hexafluoropropan-2-yl]-1,3-benzoxazol-2-yl]phenol
CID 136835633
2-[4-(trifluoromethyl)phenyl]-1,3-benzoxazole-5-carbaldehyde
CID 145125429
1-[1,1,1,3,3,3-hexafluoro-2-[4-(1,1,1,3,3,3-hexafluoro-2-phenylpropan-2-yl)phenyl]propan-2-yl]-4-methylbenzene
CID 143291553
4-(5-phenyl-1,3-benzoxazol-2-yl)aniline
CID 3933123

Frequently Asked Questions

What is the IUPAC name of 5-[1,1,1,3,3,3-hexafluoro-2-[2-(4-methylphenyl)-1,3-benzoxazol-5-yl]propan-2-yl]-2-phenyl-1,3-benzoxazole?
The IUPAC name of 5-[1,1,1,3,3,3-hexafluoro-2-[2-(4-methylphenyl)-1,3-benzoxazol-5-yl]propan-2-yl]-2-phenyl-1,3-benzoxazole (CID 144938043) is 5-[1,1,1,3,3,3-hexafluoro-2-[2-(4-methylphenyl)-1,3-benzoxazol-5-yl]propan-2-yl]-2-phenyl-1,3-benzoxazole.
What is the SMILES notation for 5-[1,1,1,3,3,3-hexafluoro-2-[2-(4-methylphenyl)-1,3-benzoxazol-5-yl]propan-2-yl]-2-phenyl-1,3-benzoxazole?
The canonical SMILES for 5-[1,1,1,3,3,3-hexafluoro-2-[2-(4-methylphenyl)-1,3-benzoxazol-5-yl]propan-2-yl]-2-phenyl-1,3-benzoxazole is Cc1ccc(-c2nc3cc(C(c4ccc5oc(-c6ccccc6)nc5c4)(C(F)(F)F)C(F)(F)F)ccc3o2)cc1.
What is the InChIKey of 5-[1,1,1,3,3,3-hexafluoro-2-[2-(4-methylphenyl)-1,3-benzoxazol-5-yl]propan-2-yl]-2-phenyl-1,3-benzoxazole?
The InChIKey is OWDRGEJFLWDYCT-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H18F6N2O2/c1-17-7-9-19(10-8-17)27-38-23-16-21(12-14-25(23)40-27)28(29(31,32)33,30(34,35)36)20-11-13-24-22(15-20)37-26(39-24)18-5-3-2-4-6-18/h2-16H,1H3.
What are the key properties of 5-[1,1,1,3,3,3-hexafluoro-2-[2-(4-methylphenyl)-1,3-benzoxazol-5-yl]propan-2-yl]-2-phenyl-1,3-benzoxazole?
5-[1,1,1,3,3,3-hexafluoro-2-[2-(4-methylphenyl)-1,3-benzoxazol-5-yl]propan-2-yl]-2-phenyl-1,3-benzoxazole has a molecular weight of 552.47 g/mol, XLogP of 9.02, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[1,1,1,3,3,3-hexafluoro-2-[2-(4-methylphenyl)-1,3-benzoxazol-5-yl]propan-2-yl]-2-phenyl-1,3-benzoxazole is sourced from PubChem (CID 144938043), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).