ethyl 2-[2,5-dimethyl-4-[4-(trifluoromethyl)cyclohexen-1-yl]thiophen-3-yl]-2-[(2-methylpropan-2-yl)oxy]acetate

C21H29F3O3S — CID 70818742

IUPACethyl 2-[2,5-dimethyl-4-[4-(trifluoromethyl)cyclohexen-1-yl]thiophen-3-yl]-2-[(2-methylpropan-2-yl)oxy]acetate
SMILESCCOC(=O)C(OC(C)(C)C)c1c(C)sc(C)c1C1=CCC(C(F)(F)F)CC1
InChIInChI=1S/C21H29F3O3S/c1-7-26-19(25)18(27-20(4,5)6)17-13(3)28-12(2)16(17)14-8-10-15(11-9-14)21(22,23)24/h8,15,18H,7,9-11H2,1-6H3
InChIKeyFWUJXAQDQCUEOF-UHFFFAOYSA-N
MW418.52 g/mol
LogP6.53
Rot. Bonds5

About ethyl 2-[2,5-dimethyl-4-[4-(trifluoromethyl)cyclohexen-1-yl]thiophen-3-yl]-2-[(2-methylpropan-2-yl)oxy]acetate

ethyl 2-[2,5-dimethyl-4-[4-(trifluoromethyl)cyclohexen-1-yl]thiophen-3-yl]-2-[(2-methylpropan-2-yl)oxy]acetate (PubChem CID 70818742) has the molecular formula C21H29F3O3S and a molecular weight of 418.52 g/mol. Its IUPAC name is ethyl 2-[2,5-dimethyl-4-[4-(trifluoromethyl)cyclohexen-1-yl]thiophen-3-yl]-2-[(2-methylpropan-2-yl)oxy]acetate.

Molecular Properties

Compound Nameethyl 2-[2,5-dimethyl-4-[4-(trifluoromethyl)cyclohexen-1-yl]thiophen-3-yl]-2-[(2-methylpropan-2-yl)oxy]acetate
PubChem CID70818742
Molecular FormulaC21H29F3O3S
Molecular Weight418.52 g/mol
Exact Mass418.18
IUPAC Nameethyl 2-[2,5-dimethyl-4-[4-(trifluoromethyl)cyclohexen-1-yl]thiophen-3-yl]-2-[(2-methylpropan-2-yl)oxy]acetate
SMILESCCOC(=O)C(OC(C)(C)C)c1c(C)sc(C)c1C1=CCC(C(F)(F)F)CC1
InChIInChI=1S/C21H29F3O3S/c1-7-26-19(25)18(27-20(4,5)6)17-13(3)28-12(2)16(17)14-8-10-15(11-9-14)21(22,23)24/h8,15,18H,7,9-11H2,1-6H3
InChIKeyFWUJXAQDQCUEOF-UHFFFAOYSA-N
XLogP6.53
TPSA35.53 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500418.52
LogP ≤ 56.53
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of ethyl 2-[2,5-dimethyl-4-[4-(trifluoromethyl)cyclohexen-1-yl]thiophen-3-yl]-2-[(2-methylpropan-2-yl)oxy]acetate?
The IUPAC name of ethyl 2-[2,5-dimethyl-4-[4-(trifluoromethyl)cyclohexen-1-yl]thiophen-3-yl]-2-[(2-methylpropan-2-yl)oxy]acetate (CID 70818742) is ethyl 2-[2,5-dimethyl-4-[4-(trifluoromethyl)cyclohexen-1-yl]thiophen-3-yl]-2-[(2-methylpropan-2-yl)oxy]acetate.
What is the SMILES notation for ethyl 2-[2,5-dimethyl-4-[4-(trifluoromethyl)cyclohexen-1-yl]thiophen-3-yl]-2-[(2-methylpropan-2-yl)oxy]acetate?
The canonical SMILES for ethyl 2-[2,5-dimethyl-4-[4-(trifluoromethyl)cyclohexen-1-yl]thiophen-3-yl]-2-[(2-methylpropan-2-yl)oxy]acetate is CCOC(=O)C(OC(C)(C)C)c1c(C)sc(C)c1C1=CCC(C(F)(F)F)CC1.
What is the InChIKey of ethyl 2-[2,5-dimethyl-4-[4-(trifluoromethyl)cyclohexen-1-yl]thiophen-3-yl]-2-[(2-methylpropan-2-yl)oxy]acetate?
The InChIKey is FWUJXAQDQCUEOF-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H29F3O3S/c1-7-26-19(25)18(27-20(4,5)6)17-13(3)28-12(2)16(17)14-8-10-15(11-9-14)21(22,23)24/h8,15,18H,7,9-11H2,1-6H3.
What are the key properties of ethyl 2-[2,5-dimethyl-4-[4-(trifluoromethyl)cyclohexen-1-yl]thiophen-3-yl]-2-[(2-methylpropan-2-yl)oxy]acetate?
ethyl 2-[2,5-dimethyl-4-[4-(trifluoromethyl)cyclohexen-1-yl]thiophen-3-yl]-2-[(2-methylpropan-2-yl)oxy]acetate has a molecular weight of 418.52 g/mol, XLogP of 6.53, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-[2,5-dimethyl-4-[4-(trifluoromethyl)cyclohexen-1-yl]thiophen-3-yl]-2-[(2-methylpropan-2-yl)oxy]acetate is sourced from PubChem (CID 70818742), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).