2-[4-[3,3-bis(4-pyridin-3-ylphenyl)prop-2-enylsulfanyl]-2-(trifluoromethyl)phenoxy]acetic acid

C34H25F3N2O3S — CID 10326212

IUPAC2-[4-[3,3-bis(4-pyridin-3-ylphenyl)prop-2-enylsulfanyl]-2-(trifluoromethyl)phenoxy]acetic acid
SMILESO=C(O)COc1ccc(SCC=C(c2ccc(-c3cccnc3)cc2)c2ccc(-c3cccnc3)cc2)cc1C(F)(F)F
InChIInChI=1S/C34H25F3N2O3S/c35-34(36,37)31-19-29(13-14-32(31)42-22-33(40)41)43-18-15-30(25-9-5-23(6-10-25)27-3-1-16-38-20-27)26-11-7-24(8-12-26)28-4-2-17-39-21-28/h1-17,19-21H,18,22H2,(H,40,41)
InChIKeyLADPPGNXPRGHFJ-UHFFFAOYSA-N
MW598.65 g/mol
LogP8.52
Rot. Bonds10

About 2-[4-[3,3-bis(4-pyridin-3-ylphenyl)prop-2-enylsulfanyl]-2-(trifluoromethyl)phenoxy]acetic acid

2-[4-[3,3-bis(4-pyridin-3-ylphenyl)prop-2-enylsulfanyl]-2-(trifluoromethyl)phenoxy]acetic acid (PubChem CID 10326212) has the molecular formula C34H25F3N2O3S and a molecular weight of 598.65 g/mol. Its IUPAC name is 2-[4-[3,3-bis(4-pyridin-3-ylphenyl)prop-2-enylsulfanyl]-2-(trifluoromethyl)phenoxy]acetic acid.

Molecular Properties

Compound Name2-[4-[3,3-bis(4-pyridin-3-ylphenyl)prop-2-enylsulfanyl]-2-(trifluoromethyl)phenoxy]acetic acid
PubChem CID10326212
Molecular FormulaC34H25F3N2O3S
Molecular Weight598.65 g/mol
Exact Mass598.15
IUPAC Name2-[4-[3,3-bis(4-pyridin-3-ylphenyl)prop-2-enylsulfanyl]-2-(trifluoromethyl)phenoxy]acetic acid
SMILESO=C(O)COc1ccc(SCC=C(c2ccc(-c3cccnc3)cc2)c2ccc(-c3cccnc3)cc2)cc1C(F)(F)F
InChIInChI=1S/C34H25F3N2O3S/c35-34(36,37)31-19-29(13-14-32(31)42-22-33(40)41)43-18-15-30(25-9-5-23(6-10-25)27-3-1-16-38-20-27)26-11-7-24(8-12-26)28-4-2-17-39-21-28/h1-17,19-21H,18,22H2,(H,40,41)
InChIKeyLADPPGNXPRGHFJ-UHFFFAOYSA-N
XLogP8.52
TPSA72.31 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds10
Heavy Atoms43
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500598.65
LogP ≤ 58.52
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 2-[4-[3,3-bis(4-pyridin-3-ylphenyl)prop-2-enylsulfanyl]-2-(trifluoromethyl)phenoxy]acetic acid?
The IUPAC name of 2-[4-[3,3-bis(4-pyridin-3-ylphenyl)prop-2-enylsulfanyl]-2-(trifluoromethyl)phenoxy]acetic acid (CID 10326212) is 2-[4-[3,3-bis(4-pyridin-3-ylphenyl)prop-2-enylsulfanyl]-2-(trifluoromethyl)phenoxy]acetic acid.
What is the SMILES notation for 2-[4-[3,3-bis(4-pyridin-3-ylphenyl)prop-2-enylsulfanyl]-2-(trifluoromethyl)phenoxy]acetic acid?
The canonical SMILES for 2-[4-[3,3-bis(4-pyridin-3-ylphenyl)prop-2-enylsulfanyl]-2-(trifluoromethyl)phenoxy]acetic acid is O=C(O)COc1ccc(SCC=C(c2ccc(-c3cccnc3)cc2)c2ccc(-c3cccnc3)cc2)cc1C(F)(F)F.
What is the InChIKey of 2-[4-[3,3-bis(4-pyridin-3-ylphenyl)prop-2-enylsulfanyl]-2-(trifluoromethyl)phenoxy]acetic acid?
The InChIKey is LADPPGNXPRGHFJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C34H25F3N2O3S/c35-34(36,37)31-19-29(13-14-32(31)42-22-33(40)41)43-18-15-30(25-9-5-23(6-10-25)27-3-1-16-38-20-27)26-11-7-24(8-12-26)28-4-2-17-39-21-28/h1-17,19-21H,18,22H2,(H,40,41).
What are the key properties of 2-[4-[3,3-bis(4-pyridin-3-ylphenyl)prop-2-enylsulfanyl]-2-(trifluoromethyl)phenoxy]acetic acid?
2-[4-[3,3-bis(4-pyridin-3-ylphenyl)prop-2-enylsulfanyl]-2-(trifluoromethyl)phenoxy]acetic acid has a molecular weight of 598.65 g/mol, XLogP of 8.52, 10 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[3,3-bis(4-pyridin-3-ylphenyl)prop-2-enylsulfanyl]-2-(trifluoromethyl)phenoxy]acetic acid is sourced from PubChem (CID 10326212), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).