methyl 6-[4-chloro-3-(trifluoromethyl)phenyl]-6-methyl-4-[(2-methylpropan-2-yl)oxymethyl]cyclohexene-1-carboxylate

C21H26ClF3O3 — CID 86653600

IUPACmethyl 6-[4-chloro-3-(trifluoromethyl)phenyl]-6-methyl-4-[(2-methylpropan-2-yl)oxymethyl]cyclohexene-1-carboxylate
SMILESCOC(=O)C1=CCC(COC(C)(C)C)CC1(C)c1ccc(Cl)c(C(F)(F)F)c1
InChIInChI=1S/C21H26ClF3O3/c1-19(2,3)28-12-13-6-8-15(18(26)27-5)20(4,11-13)14-7-9-17(22)16(10-14)21(23,24)25/h7-10,13H,6,11-12H2,1-5H3
InChIKeyDIXHXHLQJGXSTD-UHFFFAOYSA-N
MW418.88 g/mol
LogP5.94
Rot. Bonds4

About methyl 6-[4-chloro-3-(trifluoromethyl)phenyl]-6-methyl-4-[(2-methylpropan-2-yl)oxymethyl]cyclohexene-1-carboxylate

methyl 6-[4-chloro-3-(trifluoromethyl)phenyl]-6-methyl-4-[(2-methylpropan-2-yl)oxymethyl]cyclohexene-1-carboxylate (PubChem CID 86653600) has the molecular formula C21H26ClF3O3 and a molecular weight of 418.88 g/mol. Its IUPAC name is methyl 6-[4-chloro-3-(trifluoromethyl)phenyl]-6-methyl-4-[(2-methylpropan-2-yl)oxymethyl]cyclohexene-1-carboxylate.

Molecular Properties

Compound Namemethyl 6-[4-chloro-3-(trifluoromethyl)phenyl]-6-methyl-4-[(2-methylpropan-2-yl)oxymethyl]cyclohexene-1-carboxylate
PubChem CID86653600
Molecular FormulaC21H26ClF3O3
Molecular Weight418.88 g/mol
Exact Mass418.15
IUPAC Namemethyl 6-[4-chloro-3-(trifluoromethyl)phenyl]-6-methyl-4-[(2-methylpropan-2-yl)oxymethyl]cyclohexene-1-carboxylate
SMILESCOC(=O)C1=CCC(COC(C)(C)C)CC1(C)c1ccc(Cl)c(C(F)(F)F)c1
InChIInChI=1S/C21H26ClF3O3/c1-19(2,3)28-12-13-6-8-15(18(26)27-5)20(4,11-13)14-7-9-17(22)16(10-14)21(23,24)25/h7-10,13H,6,11-12H2,1-5H3
InChIKeyDIXHXHLQJGXSTD-UHFFFAOYSA-N
XLogP5.94
TPSA35.53 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500418.88
LogP ≤ 55.94
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of methyl 6-[4-chloro-3-(trifluoromethyl)phenyl]-6-methyl-4-[(2-methylpropan-2-yl)oxymethyl]cyclohexene-1-carboxylate?
The IUPAC name of methyl 6-[4-chloro-3-(trifluoromethyl)phenyl]-6-methyl-4-[(2-methylpropan-2-yl)oxymethyl]cyclohexene-1-carboxylate (CID 86653600) is methyl 6-[4-chloro-3-(trifluoromethyl)phenyl]-6-methyl-4-[(2-methylpropan-2-yl)oxymethyl]cyclohexene-1-carboxylate.
What is the SMILES notation for methyl 6-[4-chloro-3-(trifluoromethyl)phenyl]-6-methyl-4-[(2-methylpropan-2-yl)oxymethyl]cyclohexene-1-carboxylate?
The canonical SMILES for methyl 6-[4-chloro-3-(trifluoromethyl)phenyl]-6-methyl-4-[(2-methylpropan-2-yl)oxymethyl]cyclohexene-1-carboxylate is COC(=O)C1=CCC(COC(C)(C)C)CC1(C)c1ccc(Cl)c(C(F)(F)F)c1.
What is the InChIKey of methyl 6-[4-chloro-3-(trifluoromethyl)phenyl]-6-methyl-4-[(2-methylpropan-2-yl)oxymethyl]cyclohexene-1-carboxylate?
The InChIKey is DIXHXHLQJGXSTD-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H26ClF3O3/c1-19(2,3)28-12-13-6-8-15(18(26)27-5)20(4,11-13)14-7-9-17(22)16(10-14)21(23,24)25/h7-10,13H,6,11-12H2,1-5H3.
What are the key properties of methyl 6-[4-chloro-3-(trifluoromethyl)phenyl]-6-methyl-4-[(2-methylpropan-2-yl)oxymethyl]cyclohexene-1-carboxylate?
methyl 6-[4-chloro-3-(trifluoromethyl)phenyl]-6-methyl-4-[(2-methylpropan-2-yl)oxymethyl]cyclohexene-1-carboxylate has a molecular weight of 418.88 g/mol, XLogP of 5.94, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 6-[4-chloro-3-(trifluoromethyl)phenyl]-6-methyl-4-[(2-methylpropan-2-yl)oxymethyl]cyclohexene-1-carboxylate is sourced from PubChem (CID 86653600), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).