2-methyl-6-[2-[4-[4-methyl-2-(trifluoromethyl)phenyl]-3-(trifluoromethyl)phenyl]-1,3-benzoxazol-6-yl]-1,3-benzoxazole

C30H18F6N2O2 — CID 18739357

IUPAC2-methyl-6-[2-[4-[4-methyl-2-(trifluoromethyl)phenyl]-3-(trifluoromethyl)phenyl]-1,3-benzoxazol-6-yl]-1,3-benzoxazole
SMILESCc1ccc(-c2ccc(-c3nc4ccc(-c5ccc6nc(C)oc6c5)cc4o3)cc2C(F)(F)F)c(C(F)(F)F)c1
InChIInChI=1S/C30H18F6N2O2/c1-15-3-7-20(22(11-15)29(31,32)33)21-8-4-19(12-23(21)30(34,35)36)28-38-25-10-6-18(14-27(25)40-28)17-5-9-24-26(13-17)39-16(2)37-24/h3-14H,1-2H3
InChIKeyNGBMWETVKGOIBF-UHFFFAOYSA-N
MW552.47 g/mol
LogP9.62
Rot. Bonds3

About 2-methyl-6-[2-[4-[4-methyl-2-(trifluoromethyl)phenyl]-3-(trifluoromethyl)phenyl]-1,3-benzoxazol-6-yl]-1,3-benzoxazole

2-methyl-6-[2-[4-[4-methyl-2-(trifluoromethyl)phenyl]-3-(trifluoromethyl)phenyl]-1,3-benzoxazol-6-yl]-1,3-benzoxazole (PubChem CID 18739357) has the molecular formula C30H18F6N2O2 and a molecular weight of 552.47 g/mol. Its IUPAC name is 2-methyl-6-[2-[4-[4-methyl-2-(trifluoromethyl)phenyl]-3-(trifluoromethyl)phenyl]-1,3-benzoxazol-6-yl]-1,3-benzoxazole.

Molecular Properties

Compound Name2-methyl-6-[2-[4-[4-methyl-2-(trifluoromethyl)phenyl]-3-(trifluoromethyl)phenyl]-1,3-benzoxazol-6-yl]-1,3-benzoxazole
PubChem CID18739357
Molecular FormulaC30H18F6N2O2
Molecular Weight552.47 g/mol
Exact Mass552.13
IUPAC Name2-methyl-6-[2-[4-[4-methyl-2-(trifluoromethyl)phenyl]-3-(trifluoromethyl)phenyl]-1,3-benzoxazol-6-yl]-1,3-benzoxazole
SMILESCc1ccc(-c2ccc(-c3nc4ccc(-c5ccc6nc(C)oc6c5)cc4o3)cc2C(F)(F)F)c(C(F)(F)F)c1
InChIInChI=1S/C30H18F6N2O2/c1-15-3-7-20(22(11-15)29(31,32)33)21-8-4-19(12-23(21)30(34,35)36)28-38-25-10-6-18(14-27(25)40-28)17-5-9-24-26(13-17)39-16(2)37-24/h3-14H,1-2H3
InChIKeyNGBMWETVKGOIBF-UHFFFAOYSA-N
XLogP9.62
TPSA52.06 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500552.47
LogP ≤ 59.62
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

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2-(4-Biphenyl)-6-phenylbenzoxazole
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CID 154899
4,4'-Bis(2-benzoxazolyl)stilbene
CID 73744
US9714221, Example 192
CID 130233229
Benzoxazole, 2-(4-(2-(1,1'-biphenyl)-4-ylethenyl)phenyl)-5-(1,1-dimethylethyl)-
CID 85966
Benzoxazole, 2-(4-(2-(4-(2-benzoxazolyl)phenyl)ethenyl)phenyl)-5-methyl-
CID 5761588
4,4'-Bis(5-methyl-2-benzoxazolyl)stilbene
CID 6436901
2-Methylnaphth(2,1-d)oxazole
CID 88652
Boma
CID 10192854

Frequently Asked Questions

What is the IUPAC name of 2-methyl-6-[2-[4-[4-methyl-2-(trifluoromethyl)phenyl]-3-(trifluoromethyl)phenyl]-1,3-benzoxazol-6-yl]-1,3-benzoxazole?
The IUPAC name of 2-methyl-6-[2-[4-[4-methyl-2-(trifluoromethyl)phenyl]-3-(trifluoromethyl)phenyl]-1,3-benzoxazol-6-yl]-1,3-benzoxazole (CID 18739357) is 2-methyl-6-[2-[4-[4-methyl-2-(trifluoromethyl)phenyl]-3-(trifluoromethyl)phenyl]-1,3-benzoxazol-6-yl]-1,3-benzoxazole.
What is the SMILES notation for 2-methyl-6-[2-[4-[4-methyl-2-(trifluoromethyl)phenyl]-3-(trifluoromethyl)phenyl]-1,3-benzoxazol-6-yl]-1,3-benzoxazole?
The canonical SMILES for 2-methyl-6-[2-[4-[4-methyl-2-(trifluoromethyl)phenyl]-3-(trifluoromethyl)phenyl]-1,3-benzoxazol-6-yl]-1,3-benzoxazole is Cc1ccc(-c2ccc(-c3nc4ccc(-c5ccc6nc(C)oc6c5)cc4o3)cc2C(F)(F)F)c(C(F)(F)F)c1.
What is the InChIKey of 2-methyl-6-[2-[4-[4-methyl-2-(trifluoromethyl)phenyl]-3-(trifluoromethyl)phenyl]-1,3-benzoxazol-6-yl]-1,3-benzoxazole?
The InChIKey is NGBMWETVKGOIBF-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H18F6N2O2/c1-15-3-7-20(22(11-15)29(31,32)33)21-8-4-19(12-23(21)30(34,35)36)28-38-25-10-6-18(14-27(25)40-28)17-5-9-24-26(13-17)39-16(2)37-24/h3-14H,1-2H3.
What are the key properties of 2-methyl-6-[2-[4-[4-methyl-2-(trifluoromethyl)phenyl]-3-(trifluoromethyl)phenyl]-1,3-benzoxazol-6-yl]-1,3-benzoxazole?
2-methyl-6-[2-[4-[4-methyl-2-(trifluoromethyl)phenyl]-3-(trifluoromethyl)phenyl]-1,3-benzoxazol-6-yl]-1,3-benzoxazole has a molecular weight of 552.47 g/mol, XLogP of 9.62, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methyl-6-[2-[4-[4-methyl-2-(trifluoromethyl)phenyl]-3-(trifluoromethyl)phenyl]-1,3-benzoxazol-6-yl]-1,3-benzoxazole is sourced from PubChem (CID 18739357), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).