3-[2-[6-ethenyl-7-[2-(4,4,4-trifluoro-3-hydroxy-3-methylbutan-2-yl)oxypropan-2-yl]naphthalen-1-yl]propan-2-yloxy]-1,1,1-trifluoro-2-(trifluoromethyl)butan-2-ol

C28H33F9O4 — CID 129145399

IUPAC3-[2-[6-ethenyl-7-[2-(4,4,4-trifluoro-3-hydroxy-3-methylbutan-2-yl)oxypropan-2-yl]naphthalen-1-yl]propan-2-yloxy]-1,1,1-trifluoro-2-(trifluoromethyl)butan-2-ol
SMILESC=Cc1cc2cccc(C(C)(C)OC(C)C(O)(C(F)(F)F)C(F)(F)F)c2cc1C(C)(C)OC(C)C(C)(O)C(F)(F)F
InChIInChI=1S/C28H33F9O4/c1-9-17-13-18-11-10-12-20(22(4,5)41-16(3)25(39,27(32,33)34)28(35,36)37)19(18)14-21(17)23(6,7)40-15(2)24(8,38)26(29,30)31/h9-16,38-39H,1H2,2-8H3
InChIKeyRURAQCFYFKDRBX-UHFFFAOYSA-N
MW604.55 g/mol
LogP7.93
Rot. Bonds9

About 3-[2-[6-ethenyl-7-[2-(4,4,4-trifluoro-3-hydroxy-3-methylbutan-2-yl)oxypropan-2-yl]naphthalen-1-yl]propan-2-yloxy]-1,1,1-trifluoro-2-(trifluoromethyl)butan-2-ol

3-[2-[6-ethenyl-7-[2-(4,4,4-trifluoro-3-hydroxy-3-methylbutan-2-yl)oxypropan-2-yl]naphthalen-1-yl]propan-2-yloxy]-1,1,1-trifluoro-2-(trifluoromethyl)butan-2-ol (PubChem CID 129145399) has the molecular formula C28H33F9O4 and a molecular weight of 604.55 g/mol. Its IUPAC name is 3-[2-[6-ethenyl-7-[2-(4,4,4-trifluoro-3-hydroxy-3-methylbutan-2-yl)oxypropan-2-yl]naphthalen-1-yl]propan-2-yloxy]-1,1,1-trifluoro-2-(trifluoromethyl)butan-2-ol.

Molecular Properties

Compound Name3-[2-[6-ethenyl-7-[2-(4,4,4-trifluoro-3-hydroxy-3-methylbutan-2-yl)oxypropan-2-yl]naphthalen-1-yl]propan-2-yloxy]-1,1,1-trifluoro-2-(trifluoromethyl)butan-2-ol
PubChem CID129145399
Molecular FormulaC28H33F9O4
Molecular Weight604.55 g/mol
Exact Mass604.22
IUPAC Name3-[2-[6-ethenyl-7-[2-(4,4,4-trifluoro-3-hydroxy-3-methylbutan-2-yl)oxypropan-2-yl]naphthalen-1-yl]propan-2-yloxy]-1,1,1-trifluoro-2-(trifluoromethyl)butan-2-ol
SMILESC=Cc1cc2cccc(C(C)(C)OC(C)C(O)(C(F)(F)F)C(F)(F)F)c2cc1C(C)(C)OC(C)C(C)(O)C(F)(F)F
InChIInChI=1S/C28H33F9O4/c1-9-17-13-18-11-10-12-20(22(4,5)41-16(3)25(39,27(32,33)34)28(35,36)37)19(18)14-21(17)23(6,7)40-15(2)24(8,38)26(29,30)31/h9-16,38-39H,1H2,2-8H3
InChIKeyRURAQCFYFKDRBX-UHFFFAOYSA-N
XLogP7.93
TPSA58.92 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500604.55
LogP ≤ 57.93
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Analyze 3-[2-[6-ethenyl-7-[2-(4,4,4-trifluoro-3-hydroxy-3-methylbutan-2-yl)oxypropan-2-yl]naphthalen-1-yl]propan-2-yloxy]-1,1,1-trifluoro-2-(trifluoromethyl)butan-2-ol with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 3-[2-[6-ethenyl-7-[2-(4,4,4-trifluoro-3-hydroxy-3-methylbutan-2-yl)oxypropan-2-yl]naphthalen-1-yl]propan-2-yloxy]-1,1,1-trifluoro-2-(trifluoromethyl)butan-2-ol?
The IUPAC name of 3-[2-[6-ethenyl-7-[2-(4,4,4-trifluoro-3-hydroxy-3-methylbutan-2-yl)oxypropan-2-yl]naphthalen-1-yl]propan-2-yloxy]-1,1,1-trifluoro-2-(trifluoromethyl)butan-2-ol (CID 129145399) is 3-[2-[6-ethenyl-7-[2-(4,4,4-trifluoro-3-hydroxy-3-methylbutan-2-yl)oxypropan-2-yl]naphthalen-1-yl]propan-2-yloxy]-1,1,1-trifluoro-2-(trifluoromethyl)butan-2-ol.
What is the SMILES notation for 3-[2-[6-ethenyl-7-[2-(4,4,4-trifluoro-3-hydroxy-3-methylbutan-2-yl)oxypropan-2-yl]naphthalen-1-yl]propan-2-yloxy]-1,1,1-trifluoro-2-(trifluoromethyl)butan-2-ol?
The canonical SMILES for 3-[2-[6-ethenyl-7-[2-(4,4,4-trifluoro-3-hydroxy-3-methylbutan-2-yl)oxypropan-2-yl]naphthalen-1-yl]propan-2-yloxy]-1,1,1-trifluoro-2-(trifluoromethyl)butan-2-ol is C=Cc1cc2cccc(C(C)(C)OC(C)C(O)(C(F)(F)F)C(F)(F)F)c2cc1C(C)(C)OC(C)C(C)(O)C(F)(F)F.
What is the InChIKey of 3-[2-[6-ethenyl-7-[2-(4,4,4-trifluoro-3-hydroxy-3-methylbutan-2-yl)oxypropan-2-yl]naphthalen-1-yl]propan-2-yloxy]-1,1,1-trifluoro-2-(trifluoromethyl)butan-2-ol?
The InChIKey is RURAQCFYFKDRBX-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H33F9O4/c1-9-17-13-18-11-10-12-20(22(4,5)41-16(3)25(39,27(32,33)34)28(35,36)37)19(18)14-21(17)23(6,7)40-15(2)24(8,38)26(29,30)31/h9-16,38-39H,1H2,2-8H3.
What are the key properties of 3-[2-[6-ethenyl-7-[2-(4,4,4-trifluoro-3-hydroxy-3-methylbutan-2-yl)oxypropan-2-yl]naphthalen-1-yl]propan-2-yloxy]-1,1,1-trifluoro-2-(trifluoromethyl)butan-2-ol?
3-[2-[6-ethenyl-7-[2-(4,4,4-trifluoro-3-hydroxy-3-methylbutan-2-yl)oxypropan-2-yl]naphthalen-1-yl]propan-2-yloxy]-1,1,1-trifluoro-2-(trifluoromethyl)butan-2-ol has a molecular weight of 604.55 g/mol, XLogP of 7.93, 9 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[2-[6-ethenyl-7-[2-(4,4,4-trifluoro-3-hydroxy-3-methylbutan-2-yl)oxypropan-2-yl]naphthalen-1-yl]propan-2-yloxy]-1,1,1-trifluoro-2-(trifluoromethyl)butan-2-ol is sourced from PubChem (CID 129145399), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).