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

C24H19F3O4S — CID 10322003

IUPAC2-[4-[(Z)-3-phenyl-3-[3-(trifluoromethoxy)phenyl]prop-2-enyl]sulfanylphenoxy]acetic acid
SMILESO=C(O)COc1ccc(SC/C=C(/c2ccccc2)c2cccc(OC(F)(F)F)c2)cc1
InChIInChI=1S/C24H19F3O4S/c25-24(26,27)31-20-8-4-7-18(15-20)22(17-5-2-1-3-6-17)13-14-32-21-11-9-19(10-12-21)30-16-23(28)29/h1-13,15H,14,16H2,(H,28,29)/b22-13-
InChIKeyDJWJMEDAWLZXCK-XKZIYDEJSA-N
MW460.47 g/mol
LogP6.27
Rot. Bonds9

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

2-[4-[(Z)-3-phenyl-3-[3-(trifluoromethoxy)phenyl]prop-2-enyl]sulfanylphenoxy]acetic acid (PubChem CID 10322003) has the molecular formula C24H19F3O4S and a molecular weight of 460.47 g/mol. Its IUPAC name is 2-[4-[(Z)-3-phenyl-3-[3-(trifluoromethoxy)phenyl]prop-2-enyl]sulfanylphenoxy]acetic acid.

Molecular Properties

Compound Name2-[4-[(Z)-3-phenyl-3-[3-(trifluoromethoxy)phenyl]prop-2-enyl]sulfanylphenoxy]acetic acid
PubChem CID10322003
Molecular FormulaC24H19F3O4S
Molecular Weight460.47 g/mol
Exact Mass460.10
IUPAC Name2-[4-[(Z)-3-phenyl-3-[3-(trifluoromethoxy)phenyl]prop-2-enyl]sulfanylphenoxy]acetic acid
SMILESO=C(O)COc1ccc(SC/C=C(/c2ccccc2)c2cccc(OC(F)(F)F)c2)cc1
InChIInChI=1S/C24H19F3O4S/c25-24(26,27)31-20-8-4-7-18(15-20)22(17-5-2-1-3-6-17)13-14-32-21-11-9-19(10-12-21)30-16-23(28)29/h1-13,15H,14,16H2,(H,28,29)/b22-13-
InChIKeyDJWJMEDAWLZXCK-XKZIYDEJSA-N
XLogP6.27
TPSA55.76 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500460.47
LogP ≤ 56.27
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 2-[4-[(Z)-3-phenyl-3-[3-(trifluoromethoxy)phenyl]prop-2-enyl]sulfanylphenoxy]acetic acid?
The IUPAC name of 2-[4-[(Z)-3-phenyl-3-[3-(trifluoromethoxy)phenyl]prop-2-enyl]sulfanylphenoxy]acetic acid (CID 10322003) is 2-[4-[(Z)-3-phenyl-3-[3-(trifluoromethoxy)phenyl]prop-2-enyl]sulfanylphenoxy]acetic acid.
What is the SMILES notation for 2-[4-[(Z)-3-phenyl-3-[3-(trifluoromethoxy)phenyl]prop-2-enyl]sulfanylphenoxy]acetic acid?
The canonical SMILES for 2-[4-[(Z)-3-phenyl-3-[3-(trifluoromethoxy)phenyl]prop-2-enyl]sulfanylphenoxy]acetic acid is O=C(O)COc1ccc(SC/C=C(/c2ccccc2)c2cccc(OC(F)(F)F)c2)cc1.
What is the InChIKey of 2-[4-[(Z)-3-phenyl-3-[3-(trifluoromethoxy)phenyl]prop-2-enyl]sulfanylphenoxy]acetic acid?
The InChIKey is DJWJMEDAWLZXCK-XKZIYDEJSA-N. The full InChI is InChI=1S/C24H19F3O4S/c25-24(26,27)31-20-8-4-7-18(15-20)22(17-5-2-1-3-6-17)13-14-32-21-11-9-19(10-12-21)30-16-23(28)29/h1-13,15H,14,16H2,(H,28,29)/b22-13-.
What are the key properties of 2-[4-[(Z)-3-phenyl-3-[3-(trifluoromethoxy)phenyl]prop-2-enyl]sulfanylphenoxy]acetic acid?
2-[4-[(Z)-3-phenyl-3-[3-(trifluoromethoxy)phenyl]prop-2-enyl]sulfanylphenoxy]acetic acid has a molecular weight of 460.47 g/mol, XLogP of 6.27, 9 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[(Z)-3-phenyl-3-[3-(trifluoromethoxy)phenyl]prop-2-enyl]sulfanylphenoxy]acetic acid is sourced from PubChem (CID 10322003), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).