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

C38H19F3N4O4 — CID 170372832

IUPAC2-(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
SMILESCc1ccc(-c2nc3cc4cc5oc(-c6nc7cc8cc9oc(-c%10ccc(C(F)(F)F)cc%10)nc9cc8cc7o6)nc5cc4cc3o2)cc1
InChIInChI=1S/C38H19F3N4O4/c1-18-2-4-19(5-3-18)34-42-26-10-21-16-32-28(12-23(21)14-30(26)46-34)44-36(48-32)37-45-29-13-24-15-31-27(11-22(24)17-33(29)49-37)43-35(47-31)20-6-8-25(9-7-20)38(39,40)41/h2-17H,1H3
InChIKeyYOJOULJTYGTNNB-UHFFFAOYSA-N
MW652.59 g/mol
LogP10.89
Rot. Bonds3

About 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

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 (PubChem CID 170372832) has the molecular formula C38H19F3N4O4 and a molecular weight of 652.59 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Name2-(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
PubChem CID170372832
Molecular FormulaC38H19F3N4O4
Molecular Weight652.59 g/mol
Exact Mass652.14
IUPAC Name2-(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
SMILESCc1ccc(-c2nc3cc4cc5oc(-c6nc7cc8cc9oc(-c%10ccc(C(F)(F)F)cc%10)nc9cc8cc7o6)nc5cc4cc3o2)cc1
InChIInChI=1S/C38H19F3N4O4/c1-18-2-4-19(5-3-18)34-42-26-10-21-16-32-28(12-23(21)14-30(26)46-34)44-36(48-32)37-45-29-13-24-15-31-27(11-22(24)17-33(29)49-37)43-35(47-31)20-6-8-25(9-7-20)38(39,40)41/h2-17H,1H3
InChIKeyYOJOULJTYGTNNB-UHFFFAOYSA-N
XLogP10.89
TPSA104.12 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds3
Heavy Atoms49
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500652.59
LogP ≤ 510.89
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Analyze 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 with MolForge

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Related Compounds

5-methyl-2-[4-(5-methyl-1,3-benzoxazol-2-yl)phenyl]-1,3-benzoxazole
CID 11588133
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
2-[4-(trifluoromethyl)phenyl]-1,3-benzoxazole-5-carbaldehyde
CID 145125429
[2-[4-(trifluoromethyl)phenyl]-1,3-benzoxazol-5-yl]methanamine
CID 82357703
4-chloro-6-methyl-2-[4-(trifluoromethyl)phenyl]-1,3-benzoxazole;ethane
CID 145013765
2,6-bis[2-[4-(trifluoromethyl)phenyl]-1,3-oxazol-5-yl]-[1,3]oxazolo[5,4-f][1,3]benzoxazole
CID 102140066
2-[4-[3,5-bis[4-(5-methyl-1,3-benzoxazol-2-yl)phenyl]phenyl]phenyl]-5-methyl-1,3-benzoxazole
CID 22960109
2-[9,10-dimethyl-6-[6-(trifluoromethyl)-1,3-benzoxazol-2-yl]anthracen-2-yl]-6-(trifluoromethyl)-1,3-benzoxazole
CID 58028242
2-(4-ethylsulfinylphenyl)-5-(trifluoromethyl)-1,3-benzoxazole
CID 118035627
2-(3,5-dimethylphenyl)-5-methyl-1,3-benzoxazole
CID 46089200
2-methyl-5-[5-[4-(trifluoromethyl)phenyl]-1,2,4-oxadiazol-3-yl]-1,3-benzoxazole
CID 53141075
2-pyridin-4-yl-5-(1,1,1,2-tetrafluoropropan-2-yl)-1,3-benzoxazole
CID 58148180

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is Cc1ccc(-c2nc3cc4cc5oc(-c6nc7cc8cc9oc(-c%10ccc(C(F)(F)F)cc%10)nc9cc8cc7o6)nc5cc4cc3o2)cc1.
What is the InChIKey of 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?
The InChIKey is YOJOULJTYGTNNB-UHFFFAOYSA-N. The full InChI is InChI=1S/C38H19F3N4O4/c1-18-2-4-19(5-3-18)34-42-26-10-21-16-32-28(12-23(21)14-30(26)46-34)44-36(48-32)37-45-29-13-24-15-31-27(11-22(24)17-33(29)49-37)43-35(47-31)20-6-8-25(9-7-20)38(39,40)41/h2-17H,1H3.
What are the key properties of 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?
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 has a molecular weight of 652.59 g/mol, XLogP of 10.89, 3 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 170372832), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).