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

C29H21F3N2O2 — CID 58443996

IUPAC2-methyl-5-[1,1,1-trifluoro-2-[2-(4-methylnaphthalen-1-yl)-1,3-benzoxazol-5-yl]propan-2-yl]-1,3-benzoxazole
SMILESCc1nc2cc(C(C)(c3ccc4oc(-c5ccc(C)c6ccccc56)nc4c3)C(F)(F)F)ccc2o1
InChIInChI=1S/C29H21F3N2O2/c1-16-8-11-22(21-7-5-4-6-20(16)21)27-34-24-15-19(10-13-26(24)36-27)28(3,29(30,31)32)18-9-12-25-23(14-18)33-17(2)35-25/h4-15H,1-3H3
InChIKeyFJKGZYRBZJVVGJ-UHFFFAOYSA-N
MW486.49 g/mol
LogP8.27
Rot. Bonds3

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

2-methyl-5-[1,1,1-trifluoro-2-[2-(4-methylnaphthalen-1-yl)-1,3-benzoxazol-5-yl]propan-2-yl]-1,3-benzoxazole (PubChem CID 58443996) has the molecular formula C29H21F3N2O2 and a molecular weight of 486.49 g/mol. Its IUPAC name is 2-methyl-5-[1,1,1-trifluoro-2-[2-(4-methylnaphthalen-1-yl)-1,3-benzoxazol-5-yl]propan-2-yl]-1,3-benzoxazole.

Molecular Properties

Compound Name2-methyl-5-[1,1,1-trifluoro-2-[2-(4-methylnaphthalen-1-yl)-1,3-benzoxazol-5-yl]propan-2-yl]-1,3-benzoxazole
PubChem CID58443996
Molecular FormulaC29H21F3N2O2
Molecular Weight486.49 g/mol
Exact Mass486.16
IUPAC Name2-methyl-5-[1,1,1-trifluoro-2-[2-(4-methylnaphthalen-1-yl)-1,3-benzoxazol-5-yl]propan-2-yl]-1,3-benzoxazole
SMILESCc1nc2cc(C(C)(c3ccc4oc(-c5ccc(C)c6ccccc56)nc4c3)C(F)(F)F)ccc2o1
InChIInChI=1S/C29H21F3N2O2/c1-16-8-11-22(21-7-5-4-6-20(16)21)27-34-24-15-19(10-13-26(24)36-27)28(3,29(30,31)32)18-9-12-25-23(14-18)33-17(2)35-25/h4-15H,1-3H3
InChIKeyFJKGZYRBZJVVGJ-UHFFFAOYSA-N
XLogP8.27
TPSA52.06 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500486.49
LogP ≤ 58.27
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 2-methyl-5-[1,1,1-trifluoro-2-[2-(4-methylnaphthalen-1-yl)-1,3-benzoxazol-5-yl]propan-2-yl]-1,3-benzoxazole?
The IUPAC name of 2-methyl-5-[1,1,1-trifluoro-2-[2-(4-methylnaphthalen-1-yl)-1,3-benzoxazol-5-yl]propan-2-yl]-1,3-benzoxazole (CID 58443996) is 2-methyl-5-[1,1,1-trifluoro-2-[2-(4-methylnaphthalen-1-yl)-1,3-benzoxazol-5-yl]propan-2-yl]-1,3-benzoxazole.
What is the SMILES notation for 2-methyl-5-[1,1,1-trifluoro-2-[2-(4-methylnaphthalen-1-yl)-1,3-benzoxazol-5-yl]propan-2-yl]-1,3-benzoxazole?
The canonical SMILES for 2-methyl-5-[1,1,1-trifluoro-2-[2-(4-methylnaphthalen-1-yl)-1,3-benzoxazol-5-yl]propan-2-yl]-1,3-benzoxazole is Cc1nc2cc(C(C)(c3ccc4oc(-c5ccc(C)c6ccccc56)nc4c3)C(F)(F)F)ccc2o1.
What is the InChIKey of 2-methyl-5-[1,1,1-trifluoro-2-[2-(4-methylnaphthalen-1-yl)-1,3-benzoxazol-5-yl]propan-2-yl]-1,3-benzoxazole?
The InChIKey is FJKGZYRBZJVVGJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H21F3N2O2/c1-16-8-11-22(21-7-5-4-6-20(16)21)27-34-24-15-19(10-13-26(24)36-27)28(3,29(30,31)32)18-9-12-25-23(14-18)33-17(2)35-25/h4-15H,1-3H3.
What are the key properties of 2-methyl-5-[1,1,1-trifluoro-2-[2-(4-methylnaphthalen-1-yl)-1,3-benzoxazol-5-yl]propan-2-yl]-1,3-benzoxazole?
2-methyl-5-[1,1,1-trifluoro-2-[2-(4-methylnaphthalen-1-yl)-1,3-benzoxazol-5-yl]propan-2-yl]-1,3-benzoxazole has a molecular weight of 486.49 g/mol, XLogP of 8.27, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methyl-5-[1,1,1-trifluoro-2-[2-(4-methylnaphthalen-1-yl)-1,3-benzoxazol-5-yl]propan-2-yl]-1,3-benzoxazole is sourced from PubChem (CID 58443996), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).