ethyl 2-[2-methyl-4-[2-methyl-4-[[4-(trifluoromethyl)cyclohex-3-en-1-yl]methoxy]phenyl]sulfanylphenoxy]acetate

C26H29F3O4S — CID 163844793

IUPACethyl 2-[2-methyl-4-[2-methyl-4-[[4-(trifluoromethyl)cyclohex-3-en-1-yl]methoxy]phenyl]sulfanylphenoxy]acetate
SMILESCCOC(=O)COc1ccc(Sc2ccc(OCC3CC=C(C(F)(F)F)CC3)cc2C)cc1C
InChIInChI=1S/C26H29F3O4S/c1-4-31-25(30)16-33-23-11-10-22(14-17(23)2)34-24-12-9-21(13-18(24)3)32-15-19-5-7-20(8-6-19)26(27,28)29/h7,9-14,19H,4-6,8,15-16H2,1-3H3
InChIKeyOPELZLSIDYGAJB-UHFFFAOYSA-N
MW494.58 g/mol
LogP7.06
Rot. Bonds9

About ethyl 2-[2-methyl-4-[2-methyl-4-[[4-(trifluoromethyl)cyclohex-3-en-1-yl]methoxy]phenyl]sulfanylphenoxy]acetate

ethyl 2-[2-methyl-4-[2-methyl-4-[[4-(trifluoromethyl)cyclohex-3-en-1-yl]methoxy]phenyl]sulfanylphenoxy]acetate (PubChem CID 163844793) has the molecular formula C26H29F3O4S and a molecular weight of 494.58 g/mol. Its IUPAC name is ethyl 2-[2-methyl-4-[2-methyl-4-[[4-(trifluoromethyl)cyclohex-3-en-1-yl]methoxy]phenyl]sulfanylphenoxy]acetate.

Molecular Properties

Compound Nameethyl 2-[2-methyl-4-[2-methyl-4-[[4-(trifluoromethyl)cyclohex-3-en-1-yl]methoxy]phenyl]sulfanylphenoxy]acetate
PubChem CID163844793
Molecular FormulaC26H29F3O4S
Molecular Weight494.58 g/mol
Exact Mass494.17
IUPAC Nameethyl 2-[2-methyl-4-[2-methyl-4-[[4-(trifluoromethyl)cyclohex-3-en-1-yl]methoxy]phenyl]sulfanylphenoxy]acetate
SMILESCCOC(=O)COc1ccc(Sc2ccc(OCC3CC=C(C(F)(F)F)CC3)cc2C)cc1C
InChIInChI=1S/C26H29F3O4S/c1-4-31-25(30)16-33-23-11-10-22(14-17(23)2)34-24-12-9-21(13-18(24)3)32-15-19-5-7-20(8-6-19)26(27,28)29/h7,9-14,19H,4-6,8,15-16H2,1-3H3
InChIKeyOPELZLSIDYGAJB-UHFFFAOYSA-N
XLogP7.06
TPSA44.76 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500494.58
LogP ≤ 57.06
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of ethyl 2-[2-methyl-4-[2-methyl-4-[[4-(trifluoromethyl)cyclohex-3-en-1-yl]methoxy]phenyl]sulfanylphenoxy]acetate?
The IUPAC name of ethyl 2-[2-methyl-4-[2-methyl-4-[[4-(trifluoromethyl)cyclohex-3-en-1-yl]methoxy]phenyl]sulfanylphenoxy]acetate (CID 163844793) is ethyl 2-[2-methyl-4-[2-methyl-4-[[4-(trifluoromethyl)cyclohex-3-en-1-yl]methoxy]phenyl]sulfanylphenoxy]acetate.
What is the SMILES notation for ethyl 2-[2-methyl-4-[2-methyl-4-[[4-(trifluoromethyl)cyclohex-3-en-1-yl]methoxy]phenyl]sulfanylphenoxy]acetate?
The canonical SMILES for ethyl 2-[2-methyl-4-[2-methyl-4-[[4-(trifluoromethyl)cyclohex-3-en-1-yl]methoxy]phenyl]sulfanylphenoxy]acetate is CCOC(=O)COc1ccc(Sc2ccc(OCC3CC=C(C(F)(F)F)CC3)cc2C)cc1C.
What is the InChIKey of ethyl 2-[2-methyl-4-[2-methyl-4-[[4-(trifluoromethyl)cyclohex-3-en-1-yl]methoxy]phenyl]sulfanylphenoxy]acetate?
The InChIKey is OPELZLSIDYGAJB-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H29F3O4S/c1-4-31-25(30)16-33-23-11-10-22(14-17(23)2)34-24-12-9-21(13-18(24)3)32-15-19-5-7-20(8-6-19)26(27,28)29/h7,9-14,19H,4-6,8,15-16H2,1-3H3.
What are the key properties of ethyl 2-[2-methyl-4-[2-methyl-4-[[4-(trifluoromethyl)cyclohex-3-en-1-yl]methoxy]phenyl]sulfanylphenoxy]acetate?
ethyl 2-[2-methyl-4-[2-methyl-4-[[4-(trifluoromethyl)cyclohex-3-en-1-yl]methoxy]phenyl]sulfanylphenoxy]acetate has a molecular weight of 494.58 g/mol, XLogP of 7.06, 9 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-[2-methyl-4-[2-methyl-4-[[4-(trifluoromethyl)cyclohex-3-en-1-yl]methoxy]phenyl]sulfanylphenoxy]acetate is sourced from PubChem (CID 163844793), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).