3-methyl-5-[5-[1,1,1-trifluoro-2-(2-methyl-1,3-benzoxazol-5-yl)propan-2-yl]-1,3-benzoxazol-2-yl]phenol

C25H19F3N2O3 — CID 58516617

IUPAC3-methyl-5-[5-[1,1,1-trifluoro-2-(2-methyl-1,3-benzoxazol-5-yl)propan-2-yl]-1,3-benzoxazol-2-yl]phenol
SMILESCc1cc(O)cc(-c2nc3cc(C(C)(c4ccc5oc(C)nc5c4)C(F)(F)F)ccc3o2)c1
InChIInChI=1S/C25H19F3N2O3/c1-13-8-15(10-18(31)9-13)23-30-20-12-17(5-7-22(20)33-23)24(3,25(26,27)28)16-4-6-21-19(11-16)29-14(2)32-21/h4-12,31H,1-3H3
InChIKeyUASCKFUZBBGADP-UHFFFAOYSA-N
MW452.43 g/mol
LogP6.83
Rot. Bonds3

About 3-methyl-5-[5-[1,1,1-trifluoro-2-(2-methyl-1,3-benzoxazol-5-yl)propan-2-yl]-1,3-benzoxazol-2-yl]phenol

3-methyl-5-[5-[1,1,1-trifluoro-2-(2-methyl-1,3-benzoxazol-5-yl)propan-2-yl]-1,3-benzoxazol-2-yl]phenol (PubChem CID 58516617) has the molecular formula C25H19F3N2O3 and a molecular weight of 452.43 g/mol. Its IUPAC name is 3-methyl-5-[5-[1,1,1-trifluoro-2-(2-methyl-1,3-benzoxazol-5-yl)propan-2-yl]-1,3-benzoxazol-2-yl]phenol.

Molecular Properties

Compound Name3-methyl-5-[5-[1,1,1-trifluoro-2-(2-methyl-1,3-benzoxazol-5-yl)propan-2-yl]-1,3-benzoxazol-2-yl]phenol
PubChem CID58516617
Molecular FormulaC25H19F3N2O3
Molecular Weight452.43 g/mol
Exact Mass452.13
IUPAC Name3-methyl-5-[5-[1,1,1-trifluoro-2-(2-methyl-1,3-benzoxazol-5-yl)propan-2-yl]-1,3-benzoxazol-2-yl]phenol
SMILESCc1cc(O)cc(-c2nc3cc(C(C)(c4ccc5oc(C)nc5c4)C(F)(F)F)ccc3o2)c1
InChIInChI=1S/C25H19F3N2O3/c1-13-8-15(10-18(31)9-13)23-30-20-12-17(5-7-22(20)33-23)24(3,25(26,27)28)16-4-6-21-19(11-16)29-14(2)32-21/h4-12,31H,1-3H3
InChIKeyUASCKFUZBBGADP-UHFFFAOYSA-N
XLogP6.83
TPSA72.29 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500452.43
LogP ≤ 56.83
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 3-methyl-5-[5-[1,1,1-trifluoro-2-(2-methyl-1,3-benzoxazol-5-yl)propan-2-yl]-1,3-benzoxazol-2-yl]phenol?
The IUPAC name of 3-methyl-5-[5-[1,1,1-trifluoro-2-(2-methyl-1,3-benzoxazol-5-yl)propan-2-yl]-1,3-benzoxazol-2-yl]phenol (CID 58516617) is 3-methyl-5-[5-[1,1,1-trifluoro-2-(2-methyl-1,3-benzoxazol-5-yl)propan-2-yl]-1,3-benzoxazol-2-yl]phenol.
What is the SMILES notation for 3-methyl-5-[5-[1,1,1-trifluoro-2-(2-methyl-1,3-benzoxazol-5-yl)propan-2-yl]-1,3-benzoxazol-2-yl]phenol?
The canonical SMILES for 3-methyl-5-[5-[1,1,1-trifluoro-2-(2-methyl-1,3-benzoxazol-5-yl)propan-2-yl]-1,3-benzoxazol-2-yl]phenol is Cc1cc(O)cc(-c2nc3cc(C(C)(c4ccc5oc(C)nc5c4)C(F)(F)F)ccc3o2)c1.
What is the InChIKey of 3-methyl-5-[5-[1,1,1-trifluoro-2-(2-methyl-1,3-benzoxazol-5-yl)propan-2-yl]-1,3-benzoxazol-2-yl]phenol?
The InChIKey is UASCKFUZBBGADP-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H19F3N2O3/c1-13-8-15(10-18(31)9-13)23-30-20-12-17(5-7-22(20)33-23)24(3,25(26,27)28)16-4-6-21-19(11-16)29-14(2)32-21/h4-12,31H,1-3H3.
What are the key properties of 3-methyl-5-[5-[1,1,1-trifluoro-2-(2-methyl-1,3-benzoxazol-5-yl)propan-2-yl]-1,3-benzoxazol-2-yl]phenol?
3-methyl-5-[5-[1,1,1-trifluoro-2-(2-methyl-1,3-benzoxazol-5-yl)propan-2-yl]-1,3-benzoxazol-2-yl]phenol has a molecular weight of 452.43 g/mol, XLogP of 6.83, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-methyl-5-[5-[1,1,1-trifluoro-2-(2-methyl-1,3-benzoxazol-5-yl)propan-2-yl]-1,3-benzoxazol-2-yl]phenol is sourced from PubChem (CID 58516617), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).