2-[4-[(Z)-3-phenyl-3-[4-(trifluoromethyl)phenyl]prop-2-enyl]sulfanylphenoxy]acetic acid

C24H19F3O3S — CID 10388736

IUPAC2-[4-[(Z)-3-phenyl-3-[4-(trifluoromethyl)phenyl]prop-2-enyl]sulfanylphenoxy]acetic acid
SMILESO=C(O)COc1ccc(SC/C=C(/c2ccccc2)c2ccc(C(F)(F)F)cc2)cc1
InChIInChI=1S/C24H19F3O3S/c25-24(26,27)19-8-6-18(7-9-19)22(17-4-2-1-3-5-17)14-15-31-21-12-10-20(11-13-21)30-16-23(28)29/h1-14H,15-16H2,(H,28,29)/b22-14-
InChIKeyUKPPOZOELPOECV-HMAPJEAMSA-N
MW444.47 g/mol
LogP6.39
Rot. Bonds8

About 2-[4-[(Z)-3-phenyl-3-[4-(trifluoromethyl)phenyl]prop-2-enyl]sulfanylphenoxy]acetic acid

2-[4-[(Z)-3-phenyl-3-[4-(trifluoromethyl)phenyl]prop-2-enyl]sulfanylphenoxy]acetic acid (PubChem CID 10388736) has the molecular formula C24H19F3O3S and a molecular weight of 444.47 g/mol. Its IUPAC name is 2-[4-[(Z)-3-phenyl-3-[4-(trifluoromethyl)phenyl]prop-2-enyl]sulfanylphenoxy]acetic acid.

Molecular Properties

Compound Name2-[4-[(Z)-3-phenyl-3-[4-(trifluoromethyl)phenyl]prop-2-enyl]sulfanylphenoxy]acetic acid
PubChem CID10388736
Molecular FormulaC24H19F3O3S
Molecular Weight444.47 g/mol
Exact Mass444.10
IUPAC Name2-[4-[(Z)-3-phenyl-3-[4-(trifluoromethyl)phenyl]prop-2-enyl]sulfanylphenoxy]acetic acid
SMILESO=C(O)COc1ccc(SC/C=C(/c2ccccc2)c2ccc(C(F)(F)F)cc2)cc1
InChIInChI=1S/C24H19F3O3S/c25-24(26,27)19-8-6-18(7-9-19)22(17-4-2-1-3-5-17)14-15-31-21-12-10-20(11-13-21)30-16-23(28)29/h1-14H,15-16H2,(H,28,29)/b22-14-
InChIKeyUKPPOZOELPOECV-HMAPJEAMSA-N
XLogP6.39
TPSA46.53 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500444.47
LogP ≤ 56.39
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 2-[4-[(Z)-3-phenyl-3-[4-(trifluoromethyl)phenyl]prop-2-enyl]sulfanylphenoxy]acetic acid?
The IUPAC name of 2-[4-[(Z)-3-phenyl-3-[4-(trifluoromethyl)phenyl]prop-2-enyl]sulfanylphenoxy]acetic acid (CID 10388736) is 2-[4-[(Z)-3-phenyl-3-[4-(trifluoromethyl)phenyl]prop-2-enyl]sulfanylphenoxy]acetic acid.
What is the SMILES notation for 2-[4-[(Z)-3-phenyl-3-[4-(trifluoromethyl)phenyl]prop-2-enyl]sulfanylphenoxy]acetic acid?
The canonical SMILES for 2-[4-[(Z)-3-phenyl-3-[4-(trifluoromethyl)phenyl]prop-2-enyl]sulfanylphenoxy]acetic acid is O=C(O)COc1ccc(SC/C=C(/c2ccccc2)c2ccc(C(F)(F)F)cc2)cc1.
What is the InChIKey of 2-[4-[(Z)-3-phenyl-3-[4-(trifluoromethyl)phenyl]prop-2-enyl]sulfanylphenoxy]acetic acid?
The InChIKey is UKPPOZOELPOECV-HMAPJEAMSA-N. The full InChI is InChI=1S/C24H19F3O3S/c25-24(26,27)19-8-6-18(7-9-19)22(17-4-2-1-3-5-17)14-15-31-21-12-10-20(11-13-21)30-16-23(28)29/h1-14H,15-16H2,(H,28,29)/b22-14-.
What are the key properties of 2-[4-[(Z)-3-phenyl-3-[4-(trifluoromethyl)phenyl]prop-2-enyl]sulfanylphenoxy]acetic acid?
2-[4-[(Z)-3-phenyl-3-[4-(trifluoromethyl)phenyl]prop-2-enyl]sulfanylphenoxy]acetic acid has a molecular weight of 444.47 g/mol, XLogP of 6.39, 8 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[(Z)-3-phenyl-3-[4-(trifluoromethyl)phenyl]prop-2-enyl]sulfanylphenoxy]acetic acid is sourced from PubChem (CID 10388736), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).