2-[4-[(4S)-4-ethoxy-5-[4-(trifluoromethyl)phenoxy]pent-2-enyl]sulfinyl-2-methylphenoxy]acetic acid

C23H25F3O6S — CID 178136983

IUPAC2-[4-[(4S)-4-ethoxy-5-[4-(trifluoromethyl)phenoxy]pent-2-enyl]sulfinyl-2-methylphenoxy]acetic acid
SMILESCCO[C@@H](C=CCS(=O)c1ccc(OCC(=O)O)c(C)c1)COc1ccc(C(F)(F)F)cc1
InChIInChI=1S/C23H25F3O6S/c1-3-30-19(14-31-18-8-6-17(7-9-18)23(24,25)26)5-4-12-33(29)20-10-11-21(16(2)13-20)32-15-22(27)28/h4-11,13,19H,3,12,14-15H2,1-2H3,(H,27,28)/t19-,33?/m0/s1
InChIKeyOHQFOEFPXQRPCO-LPEGZLAKSA-N
MW486.51 g/mol
LogP4.63
Rot. Bonds12

About 2-[4-[(4S)-4-ethoxy-5-[4-(trifluoromethyl)phenoxy]pent-2-enyl]sulfinyl-2-methylphenoxy]acetic acid

2-[4-[(4S)-4-ethoxy-5-[4-(trifluoromethyl)phenoxy]pent-2-enyl]sulfinyl-2-methylphenoxy]acetic acid (PubChem CID 178136983) has the molecular formula C23H25F3O6S and a molecular weight of 486.51 g/mol. Its IUPAC name is 2-[4-[(4S)-4-ethoxy-5-[4-(trifluoromethyl)phenoxy]pent-2-enyl]sulfinyl-2-methylphenoxy]acetic acid.

Molecular Properties

Compound Name2-[4-[(4S)-4-ethoxy-5-[4-(trifluoromethyl)phenoxy]pent-2-enyl]sulfinyl-2-methylphenoxy]acetic acid
PubChem CID178136983
Molecular FormulaC23H25F3O6S
Molecular Weight486.51 g/mol
Exact Mass486.13
IUPAC Name2-[4-[(4S)-4-ethoxy-5-[4-(trifluoromethyl)phenoxy]pent-2-enyl]sulfinyl-2-methylphenoxy]acetic acid
SMILESCCO[C@@H](C=CCS(=O)c1ccc(OCC(=O)O)c(C)c1)COc1ccc(C(F)(F)F)cc1
InChIInChI=1S/C23H25F3O6S/c1-3-30-19(14-31-18-8-6-17(7-9-18)23(24,25)26)5-4-12-33(29)20-10-11-21(16(2)13-20)32-15-22(27)28/h4-11,13,19H,3,12,14-15H2,1-2H3,(H,27,28)/t19-,33?/m0/s1
InChIKeyOHQFOEFPXQRPCO-LPEGZLAKSA-N
XLogP4.63
TPSA82.06 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds12
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500486.51
LogP ≤ 54.63
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

2-[2-methyl-4-[(2R)-2-[[4-(trifluoromethyl)phenoxy]methyl]butyl]sulfanylphenoxy]acetic acid
CID 16726113
2-[4-[(2R)-2-(ethoxymethyl)-3-[4-(trifluoromethyl)phenoxy]propyl]sulfanyl-2-methylphenoxy]acetic acid
CID 162616262
2-[2-methyl-4-[[4-methyl-2-[4-(trifluoromethyl)phenyl]-1,3-thiazol-5-yl]methylsulfinyl]phenoxy]acetic acid
CID 71464601
1-methoxy-2-methyl-4-[2-[[4-(trifluoromethyl)phenoxy]methyl]prop-2-enylsulfinyl]benzene
CID 70657644
2-[4-[3-(4-bromophenyl)-3-[4-(trifluoromethyl)phenyl]prop-2-enoxy]-2-methylphenoxy]acetic acid
CID 69004195
ethyl 2-[4-[(2S)-2-ethoxy-3-[4-(trifluoromethyl)phenoxy]propyl]sulfanyl-2-methylphenoxy]acetate
CID 59001940
ethyl 2-[4-[2-(2-methoxy-2-oxoethoxy)-3-[4-(trifluoromethyl)phenoxy]propyl]sulfanyl-2-methylphenoxy]acetate
CID 59001936
2-[1-[4-(2-hydroperoxyethoxy)-3-methylphenyl]sulfanyl-3-[4-(trifluoromethyl)phenoxy]propan-2-yl]oxyacetic acid
CID 59001989
2-[2-methyl-4-[[3-methyl-5-[4-(trifluoromethyl)phenyl]thiophen-2-yl]methoxy]phenoxy]acetic acid
CID 10113892
ethyl 2-[2-methyl-4-[2-(methylsulfanylmethoxy)-3-[4-(trifluoromethyl)phenoxy]propyl]sulfanylphenoxy]acetate
CID 59001946
2-[2-methyl-4-[1-[3-methyl-5-[4-(trifluoromethyl)phenyl]thiophen-2-yl]ethoxy]phenoxy]acetic acid
CID 10161080
2-[4-[(Z)-3-(4-fluorophenyl)-3-[4-[4-(trifluoromethyl)phenyl]phenyl]prop-2-enyl]sulfanyl-2-methylphenoxy]acetic acid
CID 10392856

Frequently Asked Questions

What is the IUPAC name of 2-[4-[(4S)-4-ethoxy-5-[4-(trifluoromethyl)phenoxy]pent-2-enyl]sulfinyl-2-methylphenoxy]acetic acid?
The IUPAC name of 2-[4-[(4S)-4-ethoxy-5-[4-(trifluoromethyl)phenoxy]pent-2-enyl]sulfinyl-2-methylphenoxy]acetic acid (CID 178136983) is 2-[4-[(4S)-4-ethoxy-5-[4-(trifluoromethyl)phenoxy]pent-2-enyl]sulfinyl-2-methylphenoxy]acetic acid.
What is the SMILES notation for 2-[4-[(4S)-4-ethoxy-5-[4-(trifluoromethyl)phenoxy]pent-2-enyl]sulfinyl-2-methylphenoxy]acetic acid?
The canonical SMILES for 2-[4-[(4S)-4-ethoxy-5-[4-(trifluoromethyl)phenoxy]pent-2-enyl]sulfinyl-2-methylphenoxy]acetic acid is CCO[C@@H](C=CCS(=O)c1ccc(OCC(=O)O)c(C)c1)COc1ccc(C(F)(F)F)cc1.
What is the InChIKey of 2-[4-[(4S)-4-ethoxy-5-[4-(trifluoromethyl)phenoxy]pent-2-enyl]sulfinyl-2-methylphenoxy]acetic acid?
The InChIKey is OHQFOEFPXQRPCO-LPEGZLAKSA-N. The full InChI is InChI=1S/C23H25F3O6S/c1-3-30-19(14-31-18-8-6-17(7-9-18)23(24,25)26)5-4-12-33(29)20-10-11-21(16(2)13-20)32-15-22(27)28/h4-11,13,19H,3,12,14-15H2,1-2H3,(H,27,28)/t19-,33?/m0/s1.
What are the key properties of 2-[4-[(4S)-4-ethoxy-5-[4-(trifluoromethyl)phenoxy]pent-2-enyl]sulfinyl-2-methylphenoxy]acetic acid?
2-[4-[(4S)-4-ethoxy-5-[4-(trifluoromethyl)phenoxy]pent-2-enyl]sulfinyl-2-methylphenoxy]acetic acid has a molecular weight of 486.51 g/mol, XLogP of 4.63, 12 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[(4S)-4-ethoxy-5-[4-(trifluoromethyl)phenoxy]pent-2-enyl]sulfinyl-2-methylphenoxy]acetic acid is sourced from PubChem (CID 178136983), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).