2-[4-[(E)-3-cyano-2-[[4-(trifluoromethyl)phenoxy]methyl]prop-2-enyl]sulfanyl-2-methylphenoxy]acetic acid

C21H18F3NO4S — CID 11316534

IUPAC2-[4-[(E)-3-cyano-2-[[4-(trifluoromethyl)phenoxy]methyl]prop-2-enyl]sulfanyl-2-methylphenoxy]acetic acid
SMILESCc1cc(SC/C(=C/C#N)COc2ccc(C(F)(F)F)cc2)ccc1OCC(=O)O
InChIInChI=1S/C21H18F3NO4S/c1-14-10-18(6-7-19(14)29-12-20(26)27)30-13-15(8-9-25)11-28-17-4-2-16(3-5-17)21(22,23)24/h2-8,10H,11-13H2,1H3,(H,26,27)/b15-8+
InChIKeyHKAXGDWKRBVNPB-OVCLIPMQSA-N
MW437.44 g/mol
LogP5.10
Rot. Bonds9

About 2-[4-[(E)-3-cyano-2-[[4-(trifluoromethyl)phenoxy]methyl]prop-2-enyl]sulfanyl-2-methylphenoxy]acetic acid

2-[4-[(E)-3-cyano-2-[[4-(trifluoromethyl)phenoxy]methyl]prop-2-enyl]sulfanyl-2-methylphenoxy]acetic acid (PubChem CID 11316534) has the molecular formula C21H18F3NO4S and a molecular weight of 437.44 g/mol. Its IUPAC name is 2-[4-[(E)-3-cyano-2-[[4-(trifluoromethyl)phenoxy]methyl]prop-2-enyl]sulfanyl-2-methylphenoxy]acetic acid.

Molecular Properties

Compound Name2-[4-[(E)-3-cyano-2-[[4-(trifluoromethyl)phenoxy]methyl]prop-2-enyl]sulfanyl-2-methylphenoxy]acetic acid
PubChem CID11316534
Molecular FormulaC21H18F3NO4S
Molecular Weight437.44 g/mol
Exact Mass437.09
IUPAC Name2-[4-[(E)-3-cyano-2-[[4-(trifluoromethyl)phenoxy]methyl]prop-2-enyl]sulfanyl-2-methylphenoxy]acetic acid
SMILESCc1cc(SC/C(=C/C#N)COc2ccc(C(F)(F)F)cc2)ccc1OCC(=O)O
InChIInChI=1S/C21H18F3NO4S/c1-14-10-18(6-7-19(14)29-12-20(26)27)30-13-15(8-9-25)11-28-17-4-2-16(3-5-17)21(22,23)24/h2-8,10H,11-13H2,1H3,(H,26,27)/b15-8+
InChIKeyHKAXGDWKRBVNPB-OVCLIPMQSA-N
XLogP5.10
TPSA79.55 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500437.44
LogP ≤ 55.10
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze 2-[4-[(E)-3-cyano-2-[[4-(trifluoromethyl)phenoxy]methyl]prop-2-enyl]sulfanyl-2-methylphenoxy]acetic acid with MolForge

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Related Compounds

Seladelpar
CID 11236126
2-(2-Methyl-4-(2-((4-(trifluoromethyl)phenoxy)methyl)butylthio)phenoxy)acetic acid
CID 11418941
(R)-2-(2-methyl-4-(2-((4-(trifluoromethyl)phenoxy)methyl)butylthio)phenoxy)acetic acid
CID 16726113
2-(4''-(Ethylsulfonyl)-2''-methyl-5-(trifluoromethyl)biphenyl-2-yloxy)acetic acid
CID 53359023
Phenoxyacetic acid-ether, 12
CID 44143319
2-[2-methyl-4-[(1R)-2-phenyl-1-[4-[4-(trifluoromethyl)phenyl]phenyl]ethyl]sulfanylphenoxy]acetic acid
CID 145984841
2-(4-(4-(4-(Trifluoromethyl)benzyloxy)benzylthio)-5-methoxy-2-methylphenoxy)acetic acid
CID 10174350
2-(4-(2-(Ethoxymethyl)-3-(4-(trifluoromethyl)phenoxy)propylthio)-2-methylphenoxy)acetic acid
CID 11155356
2-(2-Methyl-4-(2-(methylthiomethoxy)-4-(4-(trifluoromethyl)phenyl)butylthio)phenoxy)acetic acid
CID 11190685
2-(4-(2-(Benzyloxy)-3-(4-(trifluoromethyl)phenoxy)propylthio)-2-methylphenoxy)acetic acid
CID 11225910
2-[2-Methyl-4-({2-methylidene-4-[4-(trifluoromethyl)phenyl]butyl}sulfanyl)phenoxy]acetic acid
CID 11246863
2-[4-[2-[(4-Methoxyphenoxy)methyl]prop-2-enylsulfanyl]-2-methylphenoxy]acetic acid
CID 11280270

Frequently Asked Questions

What is the IUPAC name of 2-[4-[(E)-3-cyano-2-[[4-(trifluoromethyl)phenoxy]methyl]prop-2-enyl]sulfanyl-2-methylphenoxy]acetic acid?
The IUPAC name of 2-[4-[(E)-3-cyano-2-[[4-(trifluoromethyl)phenoxy]methyl]prop-2-enyl]sulfanyl-2-methylphenoxy]acetic acid (CID 11316534) is 2-[4-[(E)-3-cyano-2-[[4-(trifluoromethyl)phenoxy]methyl]prop-2-enyl]sulfanyl-2-methylphenoxy]acetic acid.
What is the SMILES notation for 2-[4-[(E)-3-cyano-2-[[4-(trifluoromethyl)phenoxy]methyl]prop-2-enyl]sulfanyl-2-methylphenoxy]acetic acid?
The canonical SMILES for 2-[4-[(E)-3-cyano-2-[[4-(trifluoromethyl)phenoxy]methyl]prop-2-enyl]sulfanyl-2-methylphenoxy]acetic acid is Cc1cc(SC/C(=C/C#N)COc2ccc(C(F)(F)F)cc2)ccc1OCC(=O)O.
What is the InChIKey of 2-[4-[(E)-3-cyano-2-[[4-(trifluoromethyl)phenoxy]methyl]prop-2-enyl]sulfanyl-2-methylphenoxy]acetic acid?
The InChIKey is HKAXGDWKRBVNPB-OVCLIPMQSA-N. The full InChI is InChI=1S/C21H18F3NO4S/c1-14-10-18(6-7-19(14)29-12-20(26)27)30-13-15(8-9-25)11-28-17-4-2-16(3-5-17)21(22,23)24/h2-8,10H,11-13H2,1H3,(H,26,27)/b15-8+.
What are the key properties of 2-[4-[(E)-3-cyano-2-[[4-(trifluoromethyl)phenoxy]methyl]prop-2-enyl]sulfanyl-2-methylphenoxy]acetic acid?
2-[4-[(E)-3-cyano-2-[[4-(trifluoromethyl)phenoxy]methyl]prop-2-enyl]sulfanyl-2-methylphenoxy]acetic acid has a molecular weight of 437.44 g/mol, XLogP of 5.10, 9 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[(E)-3-cyano-2-[[4-(trifluoromethyl)phenoxy]methyl]prop-2-enyl]sulfanyl-2-methylphenoxy]acetic acid is sourced from PubChem (CID 11316534), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).