2-[4-[4-[4-[3-(trifluoromethyl)phenyl]phenyl]phenyl]naphthalen-1-yl]-1,3-benzoxazole

C36H22F3NO — CID 171056574

IUPAC2-[4-[4-[4-[3-(trifluoromethyl)phenyl]phenyl]phenyl]naphthalen-1-yl]-1,3-benzoxazole
SMILESFC(F)(F)c1cccc(-c2ccc(-c3ccc(-c4ccc(-c5nc6ccccc6o5)c5ccccc45)cc3)cc2)c1
InChIInChI=1S/C36H22F3NO/c37-36(38,39)28-7-5-6-27(22-28)25-14-12-23(13-15-25)24-16-18-26(19-17-24)29-20-21-32(31-9-2-1-8-30(29)31)35-40-33-10-3-4-11-34(33)41-35/h1-22H
InChIKeyAAQJDNRPKQOEKH-UHFFFAOYSA-N
MW541.57 g/mol
LogP10.67
Rot. Bonds4

About 2-[4-[4-[4-[3-(trifluoromethyl)phenyl]phenyl]phenyl]naphthalen-1-yl]-1,3-benzoxazole

2-[4-[4-[4-[3-(trifluoromethyl)phenyl]phenyl]phenyl]naphthalen-1-yl]-1,3-benzoxazole (PubChem CID 171056574) has the molecular formula C36H22F3NO and a molecular weight of 541.57 g/mol. Its IUPAC name is 2-[4-[4-[4-[3-(trifluoromethyl)phenyl]phenyl]phenyl]naphthalen-1-yl]-1,3-benzoxazole.

Molecular Properties

Compound Name2-[4-[4-[4-[3-(trifluoromethyl)phenyl]phenyl]phenyl]naphthalen-1-yl]-1,3-benzoxazole
PubChem CID171056574
Molecular FormulaC36H22F3NO
Molecular Weight541.57 g/mol
Exact Mass541.17
IUPAC Name2-[4-[4-[4-[3-(trifluoromethyl)phenyl]phenyl]phenyl]naphthalen-1-yl]-1,3-benzoxazole
SMILESFC(F)(F)c1cccc(-c2ccc(-c3ccc(-c4ccc(-c5nc6ccccc6o5)c5ccccc45)cc3)cc2)c1
InChIInChI=1S/C36H22F3NO/c37-36(38,39)28-7-5-6-27(22-28)25-14-12-23(13-15-25)24-16-18-26(19-17-24)29-20-21-32(31-9-2-1-8-30(29)31)35-40-33-10-3-4-11-34(33)41-35/h1-22H
InChIKeyAAQJDNRPKQOEKH-UHFFFAOYSA-N
XLogP10.67
TPSA26.03 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500541.57
LogP ≤ 510.67
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Related Compounds

2-[3-[4-[3,5-bis(trifluoromethyl)phenyl]phenyl]phenyl]-1,3-benzoxazole
CID 171056439
[3-[3-[4-(1,3-benzoxazol-2-yl)naphthalen-1-yl]phenyl]phenyl]-trimethylsilane
CID 171056589
2-[2-(4-phenylphenyl)phenyl]-1,3-benzoxazole
CID 19044929
2-[4-[3-[4-(1,3-benzoxazol-2-yl)naphthalen-1-yl]-5-[3-(9,9-dimethylfluoren-2-yl)phenyl]phenyl]naphthalen-1-yl]-1,3-benzoxazole
CID 164803943
2-[3-(4-fluorophenyl)phenyl]-1,3-benzoxazole
CID 171056346
2-[3-(1,3-benzoxazol-2-yl)phenyl]-1,3-benzoxazole
CID 762888
2-[2-(trifluoromethyl)phenyl]-1,3-benzoxazole
CID 58230863
2-[6-[4-(3-fluorophenyl)phenyl]naphthalen-2-yl]-1,3-benzoxazole
CID 171056538
2-[3-[4-[2-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]phenyl]phenyl]-1,3-benzoxazole
CID 170027959
6-[4-(trifluoromethyl)phenyl]-2-(2,3,4-trimethoxyphenyl)-1,3-benzoxazole
CID 46085735
2-[4-[4-phenyl-6-(3-phenylphenyl)-1,3,5-triazin-2-yl]phenyl]-1,3-benzoxazole
CID 170681641
2-[3-[4-(3-phenylphenyl)-6-(4-phenylphenyl)-1,3,5-triazin-2-yl]phenyl]-1,3-benzoxazole
CID 170681660

Frequently Asked Questions

What is the IUPAC name of 2-[4-[4-[4-[3-(trifluoromethyl)phenyl]phenyl]phenyl]naphthalen-1-yl]-1,3-benzoxazole?
The IUPAC name of 2-[4-[4-[4-[3-(trifluoromethyl)phenyl]phenyl]phenyl]naphthalen-1-yl]-1,3-benzoxazole (CID 171056574) is 2-[4-[4-[4-[3-(trifluoromethyl)phenyl]phenyl]phenyl]naphthalen-1-yl]-1,3-benzoxazole.
What is the SMILES notation for 2-[4-[4-[4-[3-(trifluoromethyl)phenyl]phenyl]phenyl]naphthalen-1-yl]-1,3-benzoxazole?
The canonical SMILES for 2-[4-[4-[4-[3-(trifluoromethyl)phenyl]phenyl]phenyl]naphthalen-1-yl]-1,3-benzoxazole is FC(F)(F)c1cccc(-c2ccc(-c3ccc(-c4ccc(-c5nc6ccccc6o5)c5ccccc45)cc3)cc2)c1.
What is the InChIKey of 2-[4-[4-[4-[3-(trifluoromethyl)phenyl]phenyl]phenyl]naphthalen-1-yl]-1,3-benzoxazole?
The InChIKey is AAQJDNRPKQOEKH-UHFFFAOYSA-N. The full InChI is InChI=1S/C36H22F3NO/c37-36(38,39)28-7-5-6-27(22-28)25-14-12-23(13-15-25)24-16-18-26(19-17-24)29-20-21-32(31-9-2-1-8-30(29)31)35-40-33-10-3-4-11-34(33)41-35/h1-22H.
What are the key properties of 2-[4-[4-[4-[3-(trifluoromethyl)phenyl]phenyl]phenyl]naphthalen-1-yl]-1,3-benzoxazole?
2-[4-[4-[4-[3-(trifluoromethyl)phenyl]phenyl]phenyl]naphthalen-1-yl]-1,3-benzoxazole has a molecular weight of 541.57 g/mol, XLogP of 10.67, 4 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[4-[4-[3-(trifluoromethyl)phenyl]phenyl]phenyl]naphthalen-1-yl]-1,3-benzoxazole is sourced from PubChem (CID 171056574), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).