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

C30H23F3O4S — CID 10052893

IUPAC2-[4-[(E)-3-(4-phenylphenyl)-3-[2-(trifluoromethoxy)phenyl]prop-2-enyl]sulfanylphenoxy]acetic acid
SMILESO=C(O)COc1ccc(SC/C=C(\c2ccc(-c3ccccc3)cc2)c2ccccc2OC(F)(F)F)cc1
InChIInChI=1S/C30H23F3O4S/c31-30(32,33)37-28-9-5-4-8-27(28)26(23-12-10-22(11-13-23)21-6-2-1-3-7-21)18-19-38-25-16-14-24(15-17-25)36-20-29(34)35/h1-18H,19-20H2,(H,34,35)/b26-18+
InChIKeyDAZXDEPQZVESKL-NLRVBDNBSA-N
MW536.57 g/mol
LogP7.94
Rot. Bonds10

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

2-[4-[(E)-3-(4-phenylphenyl)-3-[2-(trifluoromethoxy)phenyl]prop-2-enyl]sulfanylphenoxy]acetic acid (PubChem CID 10052893) has the molecular formula C30H23F3O4S and a molecular weight of 536.57 g/mol. Its IUPAC name is 2-[4-[(E)-3-(4-phenylphenyl)-3-[2-(trifluoromethoxy)phenyl]prop-2-enyl]sulfanylphenoxy]acetic acid.

Molecular Properties

Compound Name2-[4-[(E)-3-(4-phenylphenyl)-3-[2-(trifluoromethoxy)phenyl]prop-2-enyl]sulfanylphenoxy]acetic acid
PubChem CID10052893
Molecular FormulaC30H23F3O4S
Molecular Weight536.57 g/mol
Exact Mass536.13
IUPAC Name2-[4-[(E)-3-(4-phenylphenyl)-3-[2-(trifluoromethoxy)phenyl]prop-2-enyl]sulfanylphenoxy]acetic acid
SMILESO=C(O)COc1ccc(SC/C=C(\c2ccc(-c3ccccc3)cc2)c2ccccc2OC(F)(F)F)cc1
InChIInChI=1S/C30H23F3O4S/c31-30(32,33)37-28-9-5-4-8-27(28)26(23-12-10-22(11-13-23)21-6-2-1-3-7-21)18-19-38-25-16-14-24(15-17-25)36-20-29(34)35/h1-18H,19-20H2,(H,34,35)/b26-18+
InChIKeyDAZXDEPQZVESKL-NLRVBDNBSA-N
XLogP7.94
TPSA55.76 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds10
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500536.57
LogP ≤ 57.94
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 2-[4-[(E)-3-(4-phenylphenyl)-3-[2-(trifluoromethoxy)phenyl]prop-2-enyl]sulfanylphenoxy]acetic acid?
The IUPAC name of 2-[4-[(E)-3-(4-phenylphenyl)-3-[2-(trifluoromethoxy)phenyl]prop-2-enyl]sulfanylphenoxy]acetic acid (CID 10052893) is 2-[4-[(E)-3-(4-phenylphenyl)-3-[2-(trifluoromethoxy)phenyl]prop-2-enyl]sulfanylphenoxy]acetic acid.
What is the SMILES notation for 2-[4-[(E)-3-(4-phenylphenyl)-3-[2-(trifluoromethoxy)phenyl]prop-2-enyl]sulfanylphenoxy]acetic acid?
The canonical SMILES for 2-[4-[(E)-3-(4-phenylphenyl)-3-[2-(trifluoromethoxy)phenyl]prop-2-enyl]sulfanylphenoxy]acetic acid is O=C(O)COc1ccc(SC/C=C(\c2ccc(-c3ccccc3)cc2)c2ccccc2OC(F)(F)F)cc1.
What is the InChIKey of 2-[4-[(E)-3-(4-phenylphenyl)-3-[2-(trifluoromethoxy)phenyl]prop-2-enyl]sulfanylphenoxy]acetic acid?
The InChIKey is DAZXDEPQZVESKL-NLRVBDNBSA-N. The full InChI is InChI=1S/C30H23F3O4S/c31-30(32,33)37-28-9-5-4-8-27(28)26(23-12-10-22(11-13-23)21-6-2-1-3-7-21)18-19-38-25-16-14-24(15-17-25)36-20-29(34)35/h1-18H,19-20H2,(H,34,35)/b26-18+.
What are the key properties of 2-[4-[(E)-3-(4-phenylphenyl)-3-[2-(trifluoromethoxy)phenyl]prop-2-enyl]sulfanylphenoxy]acetic acid?
2-[4-[(E)-3-(4-phenylphenyl)-3-[2-(trifluoromethoxy)phenyl]prop-2-enyl]sulfanylphenoxy]acetic acid has a molecular weight of 536.57 g/mol, XLogP of 7.94, 10 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[(E)-3-(4-phenylphenyl)-3-[2-(trifluoromethoxy)phenyl]prop-2-enyl]sulfanylphenoxy]acetic acid is sourced from PubChem (CID 10052893), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).