2,2,2-trifluoroethyl 6-(4-hydroxyphenyl)-2,2-dimethyl-4,4-diphenyloctanoate

C30H33F3O3 — CID 122594488

IUPAC2,2,2-trifluoroethyl 6-(4-hydroxyphenyl)-2,2-dimethyl-4,4-diphenyloctanoate
SMILESCCC(CC(CC(C)(C)C(=O)OCC(F)(F)F)(c1ccccc1)c1ccccc1)c1ccc(O)cc1
InChIInChI=1S/C30H33F3O3/c1-4-22(23-15-17-26(34)18-16-23)19-29(24-11-7-5-8-12-24,25-13-9-6-10-14-25)20-28(2,3)27(35)36-21-30(31,32)33/h5-18,22,34H,4,19-21H2,1-3H3
InChIKeyGKIKEANGVCBNJI-UHFFFAOYSA-N
MW498.59 g/mol
LogP7.78
Rot. Bonds10

About 2,2,2-trifluoroethyl 6-(4-hydroxyphenyl)-2,2-dimethyl-4,4-diphenyloctanoate

2,2,2-trifluoroethyl 6-(4-hydroxyphenyl)-2,2-dimethyl-4,4-diphenyloctanoate (PubChem CID 122594488) has the molecular formula C30H33F3O3 and a molecular weight of 498.59 g/mol. Its IUPAC name is 2,2,2-trifluoroethyl 6-(4-hydroxyphenyl)-2,2-dimethyl-4,4-diphenyloctanoate.

Molecular Properties

Compound Name2,2,2-trifluoroethyl 6-(4-hydroxyphenyl)-2,2-dimethyl-4,4-diphenyloctanoate
PubChem CID122594488
Molecular FormulaC30H33F3O3
Molecular Weight498.59 g/mol
Exact Mass498.24
IUPAC Name2,2,2-trifluoroethyl 6-(4-hydroxyphenyl)-2,2-dimethyl-4,4-diphenyloctanoate
SMILESCCC(CC(CC(C)(C)C(=O)OCC(F)(F)F)(c1ccccc1)c1ccccc1)c1ccc(O)cc1
InChIInChI=1S/C30H33F3O3/c1-4-22(23-15-17-26(34)18-16-23)19-29(24-11-7-5-8-12-24,25-13-9-6-10-14-25)20-28(2,3)27(35)36-21-30(31,32)33/h5-18,22,34H,4,19-21H2,1-3H3
InChIKeyGKIKEANGVCBNJI-UHFFFAOYSA-N
XLogP7.78
TPSA46.53 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds10
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500498.59
LogP ≤ 57.78
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Analyze 2,2,2-trifluoroethyl 6-(4-hydroxyphenyl)-2,2-dimethyl-4,4-diphenyloctanoate with MolForge

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Related Compounds

Antioxidant 1010
CID 64819
4,4'-Bis(4-hydroxyphenyl)valeric acid
CID 67174
Hexamethylene glycol bis(3,5-di-tert-butyl-4-hydroxyhydrocinnamate)
CID 64870
Butyric acid, 3,3-bis(3-tert-butyl-4-hydroxyphenyl)ethylene ester
CID 122891
Benzeneacetic acid, 4-hydroxy-alpha-(4-hydroxyphenyl)-, methyl ester
CID 78805
Harbinatic acid
CID 44566339
Benzenepropanoic acid, 3,5-bis(1,1-dimethylethyl)-4-hydroxy-, 2-ethylhexyl ester
CID 11486113
Benzenepropanoic acid, 3,5-bis(1,1-dimethylethyl)-4-hydroxy-, butyl ester
CID 12137778
4-OH-Bifenthrin
CID 129865537
3-(4-Butoxyphenyl)-3-[3-(trifluoromethyl)phenyl]propanoic acid
CID 16737175
3-Phenyl-3-[4-(4,4,4-trifluorobutoxy)phenyl]propanoic acid
CID 16737843
2-[4-[(E)-1-(4-hydroxyphenyl)-2-phenylbut-1-enyl]phenyl]acetic acid
CID 10832249

Frequently Asked Questions

What is the IUPAC name of 2,2,2-trifluoroethyl 6-(4-hydroxyphenyl)-2,2-dimethyl-4,4-diphenyloctanoate?
The IUPAC name of 2,2,2-trifluoroethyl 6-(4-hydroxyphenyl)-2,2-dimethyl-4,4-diphenyloctanoate (CID 122594488) is 2,2,2-trifluoroethyl 6-(4-hydroxyphenyl)-2,2-dimethyl-4,4-diphenyloctanoate.
What is the SMILES notation for 2,2,2-trifluoroethyl 6-(4-hydroxyphenyl)-2,2-dimethyl-4,4-diphenyloctanoate?
The canonical SMILES for 2,2,2-trifluoroethyl 6-(4-hydroxyphenyl)-2,2-dimethyl-4,4-diphenyloctanoate is CCC(CC(CC(C)(C)C(=O)OCC(F)(F)F)(c1ccccc1)c1ccccc1)c1ccc(O)cc1.
What is the InChIKey of 2,2,2-trifluoroethyl 6-(4-hydroxyphenyl)-2,2-dimethyl-4,4-diphenyloctanoate?
The InChIKey is GKIKEANGVCBNJI-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H33F3O3/c1-4-22(23-15-17-26(34)18-16-23)19-29(24-11-7-5-8-12-24,25-13-9-6-10-14-25)20-28(2,3)27(35)36-21-30(31,32)33/h5-18,22,34H,4,19-21H2,1-3H3.
What are the key properties of 2,2,2-trifluoroethyl 6-(4-hydroxyphenyl)-2,2-dimethyl-4,4-diphenyloctanoate?
2,2,2-trifluoroethyl 6-(4-hydroxyphenyl)-2,2-dimethyl-4,4-diphenyloctanoate has a molecular weight of 498.59 g/mol, XLogP of 7.78, 10 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2,2,2-trifluoroethyl 6-(4-hydroxyphenyl)-2,2-dimethyl-4,4-diphenyloctanoate is sourced from PubChem (CID 122594488), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).