methyl 2-[5-methoxy-2-methyl-4-[2-[4-phenyl-1-(trifluoromethyl)cyclohexa-2,5-dien-1-yl]ethylsulfanyl]phenoxy]acetate

C26H27F3O4S — CID 69468711

IUPACmethyl 2-[5-methoxy-2-methyl-4-[2-[4-phenyl-1-(trifluoromethyl)cyclohexa-2,5-dien-1-yl]ethylsulfanyl]phenoxy]acetate
SMILESCOC(=O)COc1cc(OC)c(SCCC2(C(F)(F)F)C=CC(c3ccccc3)C=C2)cc1C
InChIInChI=1S/C26H27F3O4S/c1-18-15-23(22(31-2)16-21(18)33-17-24(30)32-3)34-14-13-25(26(27,28)29)11-9-20(10-12-25)19-7-5-4-6-8-19/h4-12,15-16,20H,13-14,17H2,1-3H3
InChIKeyMOEXQCKXTXDLPG-UHFFFAOYSA-N
MW492.56 g/mol
LogP6.50
Rot. Bonds9

About methyl 2-[5-methoxy-2-methyl-4-[2-[4-phenyl-1-(trifluoromethyl)cyclohexa-2,5-dien-1-yl]ethylsulfanyl]phenoxy]acetate

methyl 2-[5-methoxy-2-methyl-4-[2-[4-phenyl-1-(trifluoromethyl)cyclohexa-2,5-dien-1-yl]ethylsulfanyl]phenoxy]acetate (PubChem CID 69468711) has the molecular formula C26H27F3O4S and a molecular weight of 492.56 g/mol. Its IUPAC name is methyl 2-[5-methoxy-2-methyl-4-[2-[4-phenyl-1-(trifluoromethyl)cyclohexa-2,5-dien-1-yl]ethylsulfanyl]phenoxy]acetate.

Molecular Properties

Compound Namemethyl 2-[5-methoxy-2-methyl-4-[2-[4-phenyl-1-(trifluoromethyl)cyclohexa-2,5-dien-1-yl]ethylsulfanyl]phenoxy]acetate
PubChem CID69468711
Molecular FormulaC26H27F3O4S
Molecular Weight492.56 g/mol
Exact Mass492.16
IUPAC Namemethyl 2-[5-methoxy-2-methyl-4-[2-[4-phenyl-1-(trifluoromethyl)cyclohexa-2,5-dien-1-yl]ethylsulfanyl]phenoxy]acetate
SMILESCOC(=O)COc1cc(OC)c(SCCC2(C(F)(F)F)C=CC(c3ccccc3)C=C2)cc1C
InChIInChI=1S/C26H27F3O4S/c1-18-15-23(22(31-2)16-21(18)33-17-24(30)32-3)34-14-13-25(26(27,28)29)11-9-20(10-12-25)19-7-5-4-6-8-19/h4-12,15-16,20H,13-14,17H2,1-3H3
InChIKeyMOEXQCKXTXDLPG-UHFFFAOYSA-N
XLogP6.50
TPSA44.76 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500492.56
LogP ≤ 56.50
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

methyl 2-[5-methoxy-2-methyl-4-[[2-[[4-(trifluoromethyl)phenyl]methoxy]phenyl]methylsulfanyl]phenoxy]acetate
CID 20827045
2-[4-[2-(1H-indol-3-yl)ethylsulfanyl]-5-methoxy-2-methylphenoxy]acetic acid
CID 22280168
2-[4-[[2-(3-fluorophenyl)-2,3-dihydro-1,3-benzoxazol-5-yl]methylsulfanyl]-5-methoxy-2-methylphenoxy]acetic acid
CID 142951627
2-[4-[2-(2,4-dichlorophenoxy)ethylsulfanyl]-5-methoxy-2-methylphenoxy]acetic acid
CID 22504785
methyl 2-(2,5-dimethylphenoxy)acetate
CID 729953
methyl 2-[5-fluoro-2-methyl-4-[[4-methyl-2-[4-(trifluoromethyl)phenyl]-4,5-dihydro-1,3-thiazol-5-yl]methylsulfanyl]phenoxy]acetate
CID 71069826
2-[4-[[2-(4-fluorophenyl)-2,3-dihydro-1,3-benzoxazol-5-yl]methylsulfanyl]-5-methoxy-2-methylphenoxy]acetic acid
CID 142951662
2-[4-[[4-[2-(3-fluorophenyl)ethenyl]phenyl]methylsulfanyl]-5-methoxy-2-methylphenoxy]acetic acid
CID 68800042
2-[5-methoxy-2-methyl-4-[[5-[4-(trifluoromethyl)phenyl]-1,2-oxazol-3-yl]methylsulfanyl]phenoxy]acetic acid
CID 10310542
methyl 2-[4-[(1R)-1-(benzenesulfonamido)-2,2,2-trichloroethyl]-2-methylphenoxy]acetate
CID 1117502
methyl 2-(5-amino-2-methylphenoxy)acetate
CID 43520245
methyl 3,4,4,4-tetrafluoro-3-(2-methylphenyl)butanoate
CID 146013735

Frequently Asked Questions

What is the IUPAC name of methyl 2-[5-methoxy-2-methyl-4-[2-[4-phenyl-1-(trifluoromethyl)cyclohexa-2,5-dien-1-yl]ethylsulfanyl]phenoxy]acetate?
The IUPAC name of methyl 2-[5-methoxy-2-methyl-4-[2-[4-phenyl-1-(trifluoromethyl)cyclohexa-2,5-dien-1-yl]ethylsulfanyl]phenoxy]acetate (CID 69468711) is methyl 2-[5-methoxy-2-methyl-4-[2-[4-phenyl-1-(trifluoromethyl)cyclohexa-2,5-dien-1-yl]ethylsulfanyl]phenoxy]acetate.
What is the SMILES notation for methyl 2-[5-methoxy-2-methyl-4-[2-[4-phenyl-1-(trifluoromethyl)cyclohexa-2,5-dien-1-yl]ethylsulfanyl]phenoxy]acetate?
The canonical SMILES for methyl 2-[5-methoxy-2-methyl-4-[2-[4-phenyl-1-(trifluoromethyl)cyclohexa-2,5-dien-1-yl]ethylsulfanyl]phenoxy]acetate is COC(=O)COc1cc(OC)c(SCCC2(C(F)(F)F)C=CC(c3ccccc3)C=C2)cc1C.
What is the InChIKey of methyl 2-[5-methoxy-2-methyl-4-[2-[4-phenyl-1-(trifluoromethyl)cyclohexa-2,5-dien-1-yl]ethylsulfanyl]phenoxy]acetate?
The InChIKey is MOEXQCKXTXDLPG-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H27F3O4S/c1-18-15-23(22(31-2)16-21(18)33-17-24(30)32-3)34-14-13-25(26(27,28)29)11-9-20(10-12-25)19-7-5-4-6-8-19/h4-12,15-16,20H,13-14,17H2,1-3H3.
What are the key properties of methyl 2-[5-methoxy-2-methyl-4-[2-[4-phenyl-1-(trifluoromethyl)cyclohexa-2,5-dien-1-yl]ethylsulfanyl]phenoxy]acetate?
methyl 2-[5-methoxy-2-methyl-4-[2-[4-phenyl-1-(trifluoromethyl)cyclohexa-2,5-dien-1-yl]ethylsulfanyl]phenoxy]acetate has a molecular weight of 492.56 g/mol, XLogP of 6.50, 9 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[5-methoxy-2-methyl-4-[2-[4-phenyl-1-(trifluoromethyl)cyclohexa-2,5-dien-1-yl]ethylsulfanyl]phenoxy]acetate is sourced from PubChem (CID 69468711), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).