2-methyl-5-[2-[4-[4-[6-[1,1,1-trifluoro-2-[2-[4-(4-methylphenyl)phenyl]-1,3-benzoxazol-6-yl]propan-2-yl]-1,3-benzoxazol-2-yl]phenyl]phenyl]-1,3-benzoxazol-5-yl]-1,3-benzoxazole

C57H37F3N4O4 — CID 58443984

IUPAC2-methyl-5-[2-[4-[4-[6-[1,1,1-trifluoro-2-[2-[4-(4-methylphenyl)phenyl]-1,3-benzoxazol-6-yl]propan-2-yl]-1,3-benzoxazol-2-yl]phenyl]phenyl]-1,3-benzoxazol-5-yl]-1,3-benzoxazole
SMILESCc1ccc(-c2ccc(-c3nc4ccc(C(C)(c5ccc6nc(-c7ccc(-c8ccc(-c9nc%10cc(-c%11ccc%12oc(C)nc%12c%11)ccc%10o9)cc8)cc7)oc6c5)C(F)(F)F)cc4o3)cc2)cc1
InChIInChI=1S/C57H37F3N4O4/c1-32-4-6-34(7-5-32)35-8-14-38(15-9-35)53-62-45-24-22-43(30-51(45)67-53)56(3,57(58,59)60)44-23-25-46-52(31-44)68-54(63-46)39-16-10-36(11-17-39)37-12-18-40(19-13-37)55-64-48-29-42(21-27-50(48)66-55)41-20-26-49-47(28-41)61-33(2)65-49/h4-31H,1-3H3
InChIKeyWCJUCPAEFHMRCP-UHFFFAOYSA-N
MW898.94 g/mol
LogP15.74
Rot. Bonds8

About 2-methyl-5-[2-[4-[4-[6-[1,1,1-trifluoro-2-[2-[4-(4-methylphenyl)phenyl]-1,3-benzoxazol-6-yl]propan-2-yl]-1,3-benzoxazol-2-yl]phenyl]phenyl]-1,3-benzoxazol-5-yl]-1,3-benzoxazole

2-methyl-5-[2-[4-[4-[6-[1,1,1-trifluoro-2-[2-[4-(4-methylphenyl)phenyl]-1,3-benzoxazol-6-yl]propan-2-yl]-1,3-benzoxazol-2-yl]phenyl]phenyl]-1,3-benzoxazol-5-yl]-1,3-benzoxazole (PubChem CID 58443984) has the molecular formula C57H37F3N4O4 and a molecular weight of 898.94 g/mol. Its IUPAC name is 2-methyl-5-[2-[4-[4-[6-[1,1,1-trifluoro-2-[2-[4-(4-methylphenyl)phenyl]-1,3-benzoxazol-6-yl]propan-2-yl]-1,3-benzoxazol-2-yl]phenyl]phenyl]-1,3-benzoxazol-5-yl]-1,3-benzoxazole.

Molecular Properties

Compound Name2-methyl-5-[2-[4-[4-[6-[1,1,1-trifluoro-2-[2-[4-(4-methylphenyl)phenyl]-1,3-benzoxazol-6-yl]propan-2-yl]-1,3-benzoxazol-2-yl]phenyl]phenyl]-1,3-benzoxazol-5-yl]-1,3-benzoxazole
PubChem CID58443984
Molecular FormulaC57H37F3N4O4
Molecular Weight898.94 g/mol
Exact Mass898.28
IUPAC Name2-methyl-5-[2-[4-[4-[6-[1,1,1-trifluoro-2-[2-[4-(4-methylphenyl)phenyl]-1,3-benzoxazol-6-yl]propan-2-yl]-1,3-benzoxazol-2-yl]phenyl]phenyl]-1,3-benzoxazol-5-yl]-1,3-benzoxazole
SMILESCc1ccc(-c2ccc(-c3nc4ccc(C(C)(c5ccc6nc(-c7ccc(-c8ccc(-c9nc%10cc(-c%11ccc%12oc(C)nc%12c%11)ccc%10o9)cc8)cc7)oc6c5)C(F)(F)F)cc4o3)cc2)cc1
InChIInChI=1S/C57H37F3N4O4/c1-32-4-6-34(7-5-32)35-8-14-38(15-9-35)53-62-45-24-22-43(30-51(45)67-53)56(3,57(58,59)60)44-23-25-46-52(31-44)68-54(63-46)39-16-10-36(11-17-39)37-12-18-40(19-13-37)55-64-48-29-42(21-27-50(48)66-55)41-20-26-49-47(28-41)61-33(2)65-49/h4-31H,1-3H3
InChIKeyWCJUCPAEFHMRCP-UHFFFAOYSA-N
XLogP15.74
TPSA104.12 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms68
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500898.94
LogP ≤ 515.74
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Analyze 2-methyl-5-[2-[4-[4-[6-[1,1,1-trifluoro-2-[2-[4-(4-methylphenyl)phenyl]-1,3-benzoxazol-6-yl]propan-2-yl]-1,3-benzoxazol-2-yl]phenyl]phenyl]-1,3-benzoxazol-5-yl]-1,3-benzoxazole with MolForge

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Frequently Asked Questions

What is the IUPAC name of 2-methyl-5-[2-[4-[4-[6-[1,1,1-trifluoro-2-[2-[4-(4-methylphenyl)phenyl]-1,3-benzoxazol-6-yl]propan-2-yl]-1,3-benzoxazol-2-yl]phenyl]phenyl]-1,3-benzoxazol-5-yl]-1,3-benzoxazole?
The IUPAC name of 2-methyl-5-[2-[4-[4-[6-[1,1,1-trifluoro-2-[2-[4-(4-methylphenyl)phenyl]-1,3-benzoxazol-6-yl]propan-2-yl]-1,3-benzoxazol-2-yl]phenyl]phenyl]-1,3-benzoxazol-5-yl]-1,3-benzoxazole (CID 58443984) is 2-methyl-5-[2-[4-[4-[6-[1,1,1-trifluoro-2-[2-[4-(4-methylphenyl)phenyl]-1,3-benzoxazol-6-yl]propan-2-yl]-1,3-benzoxazol-2-yl]phenyl]phenyl]-1,3-benzoxazol-5-yl]-1,3-benzoxazole.
What is the SMILES notation for 2-methyl-5-[2-[4-[4-[6-[1,1,1-trifluoro-2-[2-[4-(4-methylphenyl)phenyl]-1,3-benzoxazol-6-yl]propan-2-yl]-1,3-benzoxazol-2-yl]phenyl]phenyl]-1,3-benzoxazol-5-yl]-1,3-benzoxazole?
The canonical SMILES for 2-methyl-5-[2-[4-[4-[6-[1,1,1-trifluoro-2-[2-[4-(4-methylphenyl)phenyl]-1,3-benzoxazol-6-yl]propan-2-yl]-1,3-benzoxazol-2-yl]phenyl]phenyl]-1,3-benzoxazol-5-yl]-1,3-benzoxazole is Cc1ccc(-c2ccc(-c3nc4ccc(C(C)(c5ccc6nc(-c7ccc(-c8ccc(-c9nc%10cc(-c%11ccc%12oc(C)nc%12c%11)ccc%10o9)cc8)cc7)oc6c5)C(F)(F)F)cc4o3)cc2)cc1.
What is the InChIKey of 2-methyl-5-[2-[4-[4-[6-[1,1,1-trifluoro-2-[2-[4-(4-methylphenyl)phenyl]-1,3-benzoxazol-6-yl]propan-2-yl]-1,3-benzoxazol-2-yl]phenyl]phenyl]-1,3-benzoxazol-5-yl]-1,3-benzoxazole?
The InChIKey is WCJUCPAEFHMRCP-UHFFFAOYSA-N. The full InChI is InChI=1S/C57H37F3N4O4/c1-32-4-6-34(7-5-32)35-8-14-38(15-9-35)53-62-45-24-22-43(30-51(45)67-53)56(3,57(58,59)60)44-23-25-46-52(31-44)68-54(63-46)39-16-10-36(11-17-39)37-12-18-40(19-13-37)55-64-48-29-42(21-27-50(48)66-55)41-20-26-49-47(28-41)61-33(2)65-49/h4-31H,1-3H3.
What are the key properties of 2-methyl-5-[2-[4-[4-[6-[1,1,1-trifluoro-2-[2-[4-(4-methylphenyl)phenyl]-1,3-benzoxazol-6-yl]propan-2-yl]-1,3-benzoxazol-2-yl]phenyl]phenyl]-1,3-benzoxazol-5-yl]-1,3-benzoxazole?
2-methyl-5-[2-[4-[4-[6-[1,1,1-trifluoro-2-[2-[4-(4-methylphenyl)phenyl]-1,3-benzoxazol-6-yl]propan-2-yl]-1,3-benzoxazol-2-yl]phenyl]phenyl]-1,3-benzoxazol-5-yl]-1,3-benzoxazole has a molecular weight of 898.94 g/mol, XLogP of 15.74, 8 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methyl-5-[2-[4-[4-[6-[1,1,1-trifluoro-2-[2-[4-(4-methylphenyl)phenyl]-1,3-benzoxazol-6-yl]propan-2-yl]-1,3-benzoxazol-2-yl]phenyl]phenyl]-1,3-benzoxazol-5-yl]-1,3-benzoxazole is sourced from PubChem (CID 58443984), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).