(5-methyl-2-propan-2-ylcyclohexyl) 2-[2-chloro-5-(trifluoromethyl)phenyl]-2-methoxy-2-phenylacetate

C26H30ClF3O3 — CID 174530617

IUPAC(5-methyl-2-propan-2-ylcyclohexyl) 2-[2-chloro-5-(trifluoromethyl)phenyl]-2-methoxy-2-phenylacetate
SMILESCOC(C(=O)OC1CC(C)CCC1C(C)C)(c1ccccc1)c1cc(C(F)(F)F)ccc1Cl
InChIInChI=1S/C26H30ClF3O3/c1-16(2)20-12-10-17(3)14-23(20)33-24(31)25(32-4,18-8-6-5-7-9-18)21-15-19(26(28,29)30)11-13-22(21)27/h5-9,11,13,15-17,20,23H,10,12,14H2,1-4H3
InChIKeyZRJLACKTTZGFQD-UHFFFAOYSA-N
MW482.97 g/mol
LogP7.25
Rot. Bonds6

About (5-methyl-2-propan-2-ylcyclohexyl) 2-[2-chloro-5-(trifluoromethyl)phenyl]-2-methoxy-2-phenylacetate

(5-methyl-2-propan-2-ylcyclohexyl) 2-[2-chloro-5-(trifluoromethyl)phenyl]-2-methoxy-2-phenylacetate (PubChem CID 174530617) has the molecular formula C26H30ClF3O3 and a molecular weight of 482.97 g/mol. Its IUPAC name is (5-methyl-2-propan-2-ylcyclohexyl) 2-[2-chloro-5-(trifluoromethyl)phenyl]-2-methoxy-2-phenylacetate.

Molecular Properties

Compound Name(5-methyl-2-propan-2-ylcyclohexyl) 2-[2-chloro-5-(trifluoromethyl)phenyl]-2-methoxy-2-phenylacetate
PubChem CID174530617
Molecular FormulaC26H30ClF3O3
Molecular Weight482.97 g/mol
Exact Mass482.18
IUPAC Name(5-methyl-2-propan-2-ylcyclohexyl) 2-[2-chloro-5-(trifluoromethyl)phenyl]-2-methoxy-2-phenylacetate
SMILESCOC(C(=O)OC1CC(C)CCC1C(C)C)(c1ccccc1)c1cc(C(F)(F)F)ccc1Cl
InChIInChI=1S/C26H30ClF3O3/c1-16(2)20-12-10-17(3)14-23(20)33-24(31)25(32-4,18-8-6-5-7-9-18)21-15-19(26(28,29)30)11-13-22(21)27/h5-9,11,13,15-17,20,23H,10,12,14H2,1-4H3
InChIKeyZRJLACKTTZGFQD-UHFFFAOYSA-N
XLogP7.25
TPSA35.53 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500482.97
LogP ≤ 57.25
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

[(1S,2R,5S)-5-methyl-2-propan-2-ylcyclohexyl] 2,2-difluoro-3-oxo-3-phenylpropanoate
CID 162536847
[(1R,2S,5R)-5-methyl-2-propan-2-ylcyclohexyl] 2-methoxy-2-naphthalen-2-ylpropanoate
CID 102076287
[(1S,2S,5S)-5-methyl-2-propan-2-ylcyclohexyl] 2,2,2-trifluoroacetate
CID 26791163
[(1R,2S,5R)-5-methyl-2-propan-2-ylcyclohexyl] 2-methoxy-2-(4-methoxyphenyl)propanoate
CID 102076289
[(1R,2S,5R)-5-methyl-2-propan-2-ylcyclohexyl] 2,2-difluoro-6-phenylhexanoate
CID 164676063
[(1R,2S)-5-methyl-2-propan-2-ylcyclohexyl] 3-hydroxy-3-phenylbutanoate
CID 149190489
[(1R,2R,5S)-5-methyl-2-propan-2-ylcyclohexyl] benzoate
CID 11086510
[(1R)-5-methyl-2-propan-2-ylcyclohexyl] benzoate
CID 12641355
(5-methyl-2-propan-2-ylcyclohexyl) 3-phenylprop-2-ynoate
CID 2750811
[(1R,2S,5R)-5-methyl-2-propan-2-ylcyclohexyl] 2-[1-benzyl-5-(trifluoromethyl)benzimidazol-2-yl]sulfanylacetate
CID 51672963
[(1R)-5-methyl-2-propan-2-ylcyclohexyl] 2-[2-[3-(trifluoromethyl)phenyl]benzimidazol-1-yl]acetate
CID 129230422
(5-methyl-2-propan-2-ylcyclohexyl) 2-hydroxy-2-(6-methoxynaphthalen-2-yl)propanoate
CID 84820404

Frequently Asked Questions

What is the IUPAC name of (5-methyl-2-propan-2-ylcyclohexyl) 2-[2-chloro-5-(trifluoromethyl)phenyl]-2-methoxy-2-phenylacetate?
The IUPAC name of (5-methyl-2-propan-2-ylcyclohexyl) 2-[2-chloro-5-(trifluoromethyl)phenyl]-2-methoxy-2-phenylacetate (CID 174530617) is (5-methyl-2-propan-2-ylcyclohexyl) 2-[2-chloro-5-(trifluoromethyl)phenyl]-2-methoxy-2-phenylacetate.
What is the SMILES notation for (5-methyl-2-propan-2-ylcyclohexyl) 2-[2-chloro-5-(trifluoromethyl)phenyl]-2-methoxy-2-phenylacetate?
The canonical SMILES for (5-methyl-2-propan-2-ylcyclohexyl) 2-[2-chloro-5-(trifluoromethyl)phenyl]-2-methoxy-2-phenylacetate is COC(C(=O)OC1CC(C)CCC1C(C)C)(c1ccccc1)c1cc(C(F)(F)F)ccc1Cl.
What is the InChIKey of (5-methyl-2-propan-2-ylcyclohexyl) 2-[2-chloro-5-(trifluoromethyl)phenyl]-2-methoxy-2-phenylacetate?
The InChIKey is ZRJLACKTTZGFQD-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H30ClF3O3/c1-16(2)20-12-10-17(3)14-23(20)33-24(31)25(32-4,18-8-6-5-7-9-18)21-15-19(26(28,29)30)11-13-22(21)27/h5-9,11,13,15-17,20,23H,10,12,14H2,1-4H3.
What are the key properties of (5-methyl-2-propan-2-ylcyclohexyl) 2-[2-chloro-5-(trifluoromethyl)phenyl]-2-methoxy-2-phenylacetate?
(5-methyl-2-propan-2-ylcyclohexyl) 2-[2-chloro-5-(trifluoromethyl)phenyl]-2-methoxy-2-phenylacetate has a molecular weight of 482.97 g/mol, XLogP of 7.25, 6 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (5-methyl-2-propan-2-ylcyclohexyl) 2-[2-chloro-5-(trifluoromethyl)phenyl]-2-methoxy-2-phenylacetate is sourced from PubChem (CID 174530617), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).