2-[2-methyl-4-[(Z)-3-phenyl-3-[4-(1,1,2-trifluoroethyl)phenyl]prop-2-enyl]sulfanylphenoxy]acetic acid

C26H23F3O3S — CID 68577089

IUPAC2-[2-methyl-4-[(Z)-3-phenyl-3-[4-(1,1,2-trifluoroethyl)phenyl]prop-2-enyl]sulfanylphenoxy]acetic acid
SMILESCc1cc(SC/C=C(/c2ccccc2)c2ccc(C(F)(F)CF)cc2)ccc1OCC(=O)O
InChIInChI=1S/C26H23F3O3S/c1-18-15-22(11-12-24(18)32-16-25(30)31)33-14-13-23(19-5-3-2-4-6-19)20-7-9-21(10-8-20)26(28,29)17-27/h2-13,15H,14,16-17H2,1H3,(H,30,31)/b23-13-
InChIKeyXCZWVKZOPQVVHZ-QRVIBDJDSA-N
MW472.53 g/mol
LogP6.74
Rot. Bonds10

About 2-[2-methyl-4-[(Z)-3-phenyl-3-[4-(1,1,2-trifluoroethyl)phenyl]prop-2-enyl]sulfanylphenoxy]acetic acid

2-[2-methyl-4-[(Z)-3-phenyl-3-[4-(1,1,2-trifluoroethyl)phenyl]prop-2-enyl]sulfanylphenoxy]acetic acid (PubChem CID 68577089) has the molecular formula C26H23F3O3S and a molecular weight of 472.53 g/mol. Its IUPAC name is 2-[2-methyl-4-[(Z)-3-phenyl-3-[4-(1,1,2-trifluoroethyl)phenyl]prop-2-enyl]sulfanylphenoxy]acetic acid.

Molecular Properties

Compound Name2-[2-methyl-4-[(Z)-3-phenyl-3-[4-(1,1,2-trifluoroethyl)phenyl]prop-2-enyl]sulfanylphenoxy]acetic acid
PubChem CID68577089
Molecular FormulaC26H23F3O3S
Molecular Weight472.53 g/mol
Exact Mass472.13
IUPAC Name2-[2-methyl-4-[(Z)-3-phenyl-3-[4-(1,1,2-trifluoroethyl)phenyl]prop-2-enyl]sulfanylphenoxy]acetic acid
SMILESCc1cc(SC/C=C(/c2ccccc2)c2ccc(C(F)(F)CF)cc2)ccc1OCC(=O)O
InChIInChI=1S/C26H23F3O3S/c1-18-15-22(11-12-24(18)32-16-25(30)31)33-14-13-23(19-5-3-2-4-6-19)20-7-9-21(10-8-20)26(28,29)17-27/h2-13,15H,14,16-17H2,1H3,(H,30,31)/b23-13-
InChIKeyXCZWVKZOPQVVHZ-QRVIBDJDSA-N
XLogP6.74
TPSA46.53 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds10
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500472.53
LogP ≤ 56.74
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

2-[2-iodo-4-[(Z)-3-phenyl-3-[4-(1,1,2-trifluoroethyl)phenyl]prop-2-enyl]sulfanylphenoxy]acetic acid
CID 68578318
2-[4-[(Z)-3-(4-fluorophenyl)-3-[4-[4-(trifluoromethyl)phenyl]phenyl]prop-2-enyl]sulfanyl-2-methylphenoxy]acetic acid
CID 10392856
2-[2-methyl-4-[3-phenyl-3-[3-(2,2,2-trifluoroethyl)phenyl]prop-2-enyl]sulfanylphenoxy]acetic acid
CID 68576314
2-[4-[(Z)-3-(4-bromophenyl)-3-[4-(4-phenylphenyl)phenyl]prop-2-enyl]sulfanyl-2-methylphenoxy]acetic acid
CID 10348941
2-[4-[3-(2-chlorophenyl)-3-phenylprop-2-enyl]sulfanyl-2-methylphenoxy]acetic acid
CID 68574914
2-[4-[3-(2-methoxyphenyl)-3-phenylprop-2-enyl]sulfanyl-2-methylphenoxy]acetic acid
CID 68575782
2-[4-[3,3-bis[4-(3-fluorophenyl)phenyl]prop-2-enylsulfanyl]-2-methylphenoxy]acetic acid
CID 10257598
2-[4-[(E)-3-(4-bromophenyl)-3-[4-[2-(trifluoromethyl)phenyl]phenyl]prop-2-enyl]sulfanyl-2-methylphenoxy]acetic acid
CID 10008920
2-[3-chloro-4-[(Z)-3-phenyl-3-[4-(1,1,2-trifluoroethyl)phenyl]prop-2-enyl]sulfanylphenoxy]acetic acid
CID 68576443
2-[4-[(Z)-3-phenyl-3-[4-(trifluoromethyl)phenyl]prop-2-enyl]sulfanylphenoxy]acetic acid
CID 10388736
2-[4-[3-(4-bromophenyl)-3-[4-(4-chlorophenyl)phenyl]prop-2-enyl]sulfanyl-2-methylphenoxy]acetic acid
CID 66759699
2-[2-iodo-4-[(Z)-3-(3-methylphenyl)-3-phenylprop-2-enyl]sulfanylphenoxy]acetic acid
CID 68575587

Frequently Asked Questions

What is the IUPAC name of 2-[2-methyl-4-[(Z)-3-phenyl-3-[4-(1,1,2-trifluoroethyl)phenyl]prop-2-enyl]sulfanylphenoxy]acetic acid?
The IUPAC name of 2-[2-methyl-4-[(Z)-3-phenyl-3-[4-(1,1,2-trifluoroethyl)phenyl]prop-2-enyl]sulfanylphenoxy]acetic acid (CID 68577089) is 2-[2-methyl-4-[(Z)-3-phenyl-3-[4-(1,1,2-trifluoroethyl)phenyl]prop-2-enyl]sulfanylphenoxy]acetic acid.
What is the SMILES notation for 2-[2-methyl-4-[(Z)-3-phenyl-3-[4-(1,1,2-trifluoroethyl)phenyl]prop-2-enyl]sulfanylphenoxy]acetic acid?
The canonical SMILES for 2-[2-methyl-4-[(Z)-3-phenyl-3-[4-(1,1,2-trifluoroethyl)phenyl]prop-2-enyl]sulfanylphenoxy]acetic acid is Cc1cc(SC/C=C(/c2ccccc2)c2ccc(C(F)(F)CF)cc2)ccc1OCC(=O)O.
What is the InChIKey of 2-[2-methyl-4-[(Z)-3-phenyl-3-[4-(1,1,2-trifluoroethyl)phenyl]prop-2-enyl]sulfanylphenoxy]acetic acid?
The InChIKey is XCZWVKZOPQVVHZ-QRVIBDJDSA-N. The full InChI is InChI=1S/C26H23F3O3S/c1-18-15-22(11-12-24(18)32-16-25(30)31)33-14-13-23(19-5-3-2-4-6-19)20-7-9-21(10-8-20)26(28,29)17-27/h2-13,15H,14,16-17H2,1H3,(H,30,31)/b23-13-.
What are the key properties of 2-[2-methyl-4-[(Z)-3-phenyl-3-[4-(1,1,2-trifluoroethyl)phenyl]prop-2-enyl]sulfanylphenoxy]acetic acid?
2-[2-methyl-4-[(Z)-3-phenyl-3-[4-(1,1,2-trifluoroethyl)phenyl]prop-2-enyl]sulfanylphenoxy]acetic acid has a molecular weight of 472.53 g/mol, XLogP of 6.74, 10 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-methyl-4-[(Z)-3-phenyl-3-[4-(1,1,2-trifluoroethyl)phenyl]prop-2-enyl]sulfanylphenoxy]acetic acid is sourced from PubChem (CID 68577089), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).