2-[[2-methoxy-5-[(E)-3-[2-(trifluoromethyl)phenyl]prop-2-enoyl]phenyl]methylsulfanyl]acetic acid

C20H17F3O4S — CID 9037385

IUPAC2-[[2-methoxy-5-[(E)-3-[2-(trifluoromethyl)phenyl]prop-2-enoyl]phenyl]methylsulfanyl]acetic acid
SMILESCOc1ccc(C(=O)/C=C/c2ccccc2C(F)(F)F)cc1CSCC(=O)O
InChIInChI=1S/C20H17F3O4S/c1-27-18-9-7-14(10-15(18)11-28-12-19(25)26)17(24)8-6-13-4-2-3-5-16(13)20(21,22)23/h2-10H,11-12H2,1H3,(H,25,26)/b8-6+
InChIKeyXYXRQEIKNJHIPN-SOFGYWHQSA-N
MW410.41 g/mol
LogP4.93
Rot. Bonds8

About 2-[[2-methoxy-5-[(E)-3-[2-(trifluoromethyl)phenyl]prop-2-enoyl]phenyl]methylsulfanyl]acetic acid

2-[[2-methoxy-5-[(E)-3-[2-(trifluoromethyl)phenyl]prop-2-enoyl]phenyl]methylsulfanyl]acetic acid (PubChem CID 9037385) has the molecular formula C20H17F3O4S and a molecular weight of 410.41 g/mol. Its IUPAC name is 2-[[2-methoxy-5-[(E)-3-[2-(trifluoromethyl)phenyl]prop-2-enoyl]phenyl]methylsulfanyl]acetic acid.

Molecular Properties

Compound Name2-[[2-methoxy-5-[(E)-3-[2-(trifluoromethyl)phenyl]prop-2-enoyl]phenyl]methylsulfanyl]acetic acid
PubChem CID9037385
Molecular FormulaC20H17F3O4S
Molecular Weight410.41 g/mol
Exact Mass410.08
IUPAC Name2-[[2-methoxy-5-[(E)-3-[2-(trifluoromethyl)phenyl]prop-2-enoyl]phenyl]methylsulfanyl]acetic acid
SMILESCOc1ccc(C(=O)/C=C/c2ccccc2C(F)(F)F)cc1CSCC(=O)O
InChIInChI=1S/C20H17F3O4S/c1-27-18-9-7-14(10-15(18)11-28-12-19(25)26)17(24)8-6-13-4-2-3-5-16(13)20(21,22)23/h2-10H,11-12H2,1H3,(H,25,26)/b8-6+
InChIKeyXYXRQEIKNJHIPN-SOFGYWHQSA-N
XLogP4.93
TPSA63.60 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500410.41
LogP ≤ 54.93
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

2-[[2-methoxy-5-[(E)-3-[2-(trifluoromethyl)phenyl]prop-2-enoyl]phenyl]methylsulfanyl]acetate
CID 9037384
2-[[2-methoxy-5-[(E)-3-(2-phenylmethoxyphenyl)prop-2-enoyl]phenyl]methylsulfanyl]acetic acid
CID 16560822
2-[[5-[(E)-3-(3-hydroxy-4-methoxyphenyl)prop-2-enoyl]-2-methoxyphenyl]methylsulfanyl]acetic acid
CID 7598215
(E)-1-(3-methoxy-4-methylphenyl)-3-[2-(trifluoromethyl)phenyl]prop-2-en-1-one
CID 90228087
2-[[5-[(E)-3-(3-bromophenyl)prop-2-enoyl]-2-methoxyphenyl]methylsulfanyl]acetic acid
CID 18271783
2-[[2-methoxy-5-[(E)-3-(4-prop-2-enoxyphenyl)prop-2-enoyl]phenyl]methylsulfanyl]acetic acid
CID 16560821
2-[[5-[(E)-3-(3-butoxy-4-methoxyphenyl)prop-2-enoyl]-2-methoxyphenyl]methylsulfanyl]acetic acid
CID 16564086
2-[[2-methoxy-5-[(E)-3-(4-methoxyphenyl)prop-2-enoyl]phenyl]methylsulfanyl]acetate
CID 7504593
2-[2-methoxy-4-[(E)-3-(2-methoxyphenyl)prop-2-enoyl]phenoxy]acetic acid
CID 9448707
[3-[3-[2-(trifluoromethyl)phenyl]prop-2-enoyl]phenyl] N,N-dimethylcarbamate
CID 68874990
2-[[2-methoxy-5-[(E)-3-thiophen-3-ylprop-2-enoyl]phenyl]methylsulfanyl]acetate
CID 7598200
2-[[2-methoxy-5-[(E)-3-(3-methylthiophen-2-yl)prop-2-enoyl]phenyl]methylsulfanyl]acetate
CID 9037408

Frequently Asked Questions

What is the IUPAC name of 2-[[2-methoxy-5-[(E)-3-[2-(trifluoromethyl)phenyl]prop-2-enoyl]phenyl]methylsulfanyl]acetic acid?
The IUPAC name of 2-[[2-methoxy-5-[(E)-3-[2-(trifluoromethyl)phenyl]prop-2-enoyl]phenyl]methylsulfanyl]acetic acid (CID 9037385) is 2-[[2-methoxy-5-[(E)-3-[2-(trifluoromethyl)phenyl]prop-2-enoyl]phenyl]methylsulfanyl]acetic acid.
What is the SMILES notation for 2-[[2-methoxy-5-[(E)-3-[2-(trifluoromethyl)phenyl]prop-2-enoyl]phenyl]methylsulfanyl]acetic acid?
The canonical SMILES for 2-[[2-methoxy-5-[(E)-3-[2-(trifluoromethyl)phenyl]prop-2-enoyl]phenyl]methylsulfanyl]acetic acid is COc1ccc(C(=O)/C=C/c2ccccc2C(F)(F)F)cc1CSCC(=O)O.
What is the InChIKey of 2-[[2-methoxy-5-[(E)-3-[2-(trifluoromethyl)phenyl]prop-2-enoyl]phenyl]methylsulfanyl]acetic acid?
The InChIKey is XYXRQEIKNJHIPN-SOFGYWHQSA-N. The full InChI is InChI=1S/C20H17F3O4S/c1-27-18-9-7-14(10-15(18)11-28-12-19(25)26)17(24)8-6-13-4-2-3-5-16(13)20(21,22)23/h2-10H,11-12H2,1H3,(H,25,26)/b8-6+.
What are the key properties of 2-[[2-methoxy-5-[(E)-3-[2-(trifluoromethyl)phenyl]prop-2-enoyl]phenyl]methylsulfanyl]acetic acid?
2-[[2-methoxy-5-[(E)-3-[2-(trifluoromethyl)phenyl]prop-2-enoyl]phenyl]methylsulfanyl]acetic acid has a molecular weight of 410.41 g/mol, XLogP of 4.93, 8 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[2-methoxy-5-[(E)-3-[2-(trifluoromethyl)phenyl]prop-2-enoyl]phenyl]methylsulfanyl]acetic acid is sourced from PubChem (CID 9037385), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).