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

C29H18F6N2O2 — CID 59287906

IUPAC5-[1,1,1,3,3,3-hexafluoro-2-(2-methyl-1,3-benzoxazol-5-yl)propan-2-yl]-2-(4-methylnaphthalen-1-yl)-1,3-benzoxazole
SMILESCc1nc2cc(C(c3ccc4oc(-c5ccc(C)c6ccccc56)nc4c3)(C(F)(F)F)C(F)(F)F)ccc2o1
InChIInChI=1S/C29H18F6N2O2/c1-15-7-10-21(20-6-4-3-5-19(15)20)26-37-23-14-18(9-12-25(23)39-26)27(28(30,31)32,29(33,34)35)17-8-11-24-22(13-17)36-16(2)38-24/h3-14H,1-2H3
InChIKeyNZCJWZPVFPSQRZ-UHFFFAOYSA-N
MW540.46 g/mol
LogP8.82
Rot. Bonds3

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

5-[1,1,1,3,3,3-hexafluoro-2-(2-methyl-1,3-benzoxazol-5-yl)propan-2-yl]-2-(4-methylnaphthalen-1-yl)-1,3-benzoxazole (PubChem CID 59287906) has the molecular formula C29H18F6N2O2 and a molecular weight of 540.46 g/mol. Its IUPAC name is 5-[1,1,1,3,3,3-hexafluoro-2-(2-methyl-1,3-benzoxazol-5-yl)propan-2-yl]-2-(4-methylnaphthalen-1-yl)-1,3-benzoxazole.

Molecular Properties

Compound Name5-[1,1,1,3,3,3-hexafluoro-2-(2-methyl-1,3-benzoxazol-5-yl)propan-2-yl]-2-(4-methylnaphthalen-1-yl)-1,3-benzoxazole
PubChem CID59287906
Molecular FormulaC29H18F6N2O2
Molecular Weight540.46 g/mol
Exact Mass540.13
IUPAC Name5-[1,1,1,3,3,3-hexafluoro-2-(2-methyl-1,3-benzoxazol-5-yl)propan-2-yl]-2-(4-methylnaphthalen-1-yl)-1,3-benzoxazole
SMILESCc1nc2cc(C(c3ccc4oc(-c5ccc(C)c6ccccc56)nc4c3)(C(F)(F)F)C(F)(F)F)ccc2o1
InChIInChI=1S/C29H18F6N2O2/c1-15-7-10-21(20-6-4-3-5-19(15)20)26-37-23-14-18(9-12-25(23)39-26)27(28(30,31)32,29(33,34)35)17-8-11-24-22(13-17)36-16(2)38-24/h3-14H,1-2H3
InChIKeyNZCJWZPVFPSQRZ-UHFFFAOYSA-N
XLogP8.82
TPSA52.06 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500540.46
LogP ≤ 58.82
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Analyze 5-[1,1,1,3,3,3-hexafluoro-2-(2-methyl-1,3-benzoxazol-5-yl)propan-2-yl]-2-(4-methylnaphthalen-1-yl)-1,3-benzoxazole with MolForge

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Frequently Asked Questions

What is the IUPAC name of 5-[1,1,1,3,3,3-hexafluoro-2-(2-methyl-1,3-benzoxazol-5-yl)propan-2-yl]-2-(4-methylnaphthalen-1-yl)-1,3-benzoxazole?
The IUPAC name of 5-[1,1,1,3,3,3-hexafluoro-2-(2-methyl-1,3-benzoxazol-5-yl)propan-2-yl]-2-(4-methylnaphthalen-1-yl)-1,3-benzoxazole (CID 59287906) is 5-[1,1,1,3,3,3-hexafluoro-2-(2-methyl-1,3-benzoxazol-5-yl)propan-2-yl]-2-(4-methylnaphthalen-1-yl)-1,3-benzoxazole.
What is the SMILES notation for 5-[1,1,1,3,3,3-hexafluoro-2-(2-methyl-1,3-benzoxazol-5-yl)propan-2-yl]-2-(4-methylnaphthalen-1-yl)-1,3-benzoxazole?
The canonical SMILES for 5-[1,1,1,3,3,3-hexafluoro-2-(2-methyl-1,3-benzoxazol-5-yl)propan-2-yl]-2-(4-methylnaphthalen-1-yl)-1,3-benzoxazole is Cc1nc2cc(C(c3ccc4oc(-c5ccc(C)c6ccccc56)nc4c3)(C(F)(F)F)C(F)(F)F)ccc2o1.
What is the InChIKey of 5-[1,1,1,3,3,3-hexafluoro-2-(2-methyl-1,3-benzoxazol-5-yl)propan-2-yl]-2-(4-methylnaphthalen-1-yl)-1,3-benzoxazole?
The InChIKey is NZCJWZPVFPSQRZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H18F6N2O2/c1-15-7-10-21(20-6-4-3-5-19(15)20)26-37-23-14-18(9-12-25(23)39-26)27(28(30,31)32,29(33,34)35)17-8-11-24-22(13-17)36-16(2)38-24/h3-14H,1-2H3.
What are the key properties of 5-[1,1,1,3,3,3-hexafluoro-2-(2-methyl-1,3-benzoxazol-5-yl)propan-2-yl]-2-(4-methylnaphthalen-1-yl)-1,3-benzoxazole?
5-[1,1,1,3,3,3-hexafluoro-2-(2-methyl-1,3-benzoxazol-5-yl)propan-2-yl]-2-(4-methylnaphthalen-1-yl)-1,3-benzoxazole has a molecular weight of 540.46 g/mol, XLogP of 8.82, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[1,1,1,3,3,3-hexafluoro-2-(2-methyl-1,3-benzoxazol-5-yl)propan-2-yl]-2-(4-methylnaphthalen-1-yl)-1,3-benzoxazole is sourced from PubChem (CID 59287906), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).