2-[4-[3-[4-[4-[3-[4-(carboxymethoxy)-3-chlorophenyl]sulfanylpropyl]-3-(trifluoromethyl)phenyl]-2-(trifluoromethyl)phenyl]propylsulfanyl]-2-chlorophenoxy]acetic acid

C36H30Cl2F6O6S2 — CID 10395587

IUPAC2-[4-[3-[4-[4-[3-[4-(carboxymethoxy)-3-chlorophenyl]sulfanylpropyl]-3-(trifluoromethyl)phenyl]-2-(trifluoromethyl)phenyl]propylsulfanyl]-2-chlorophenoxy]acetic acid
SMILESO=C(O)COc1ccc(SCCCc2ccc(-c3ccc(CCCSc4ccc(OCC(=O)O)c(Cl)c4)c(C(F)(F)F)c3)cc2C(F)(F)F)cc1Cl
InChIInChI=1S/C36H30Cl2F6O6S2/c37-29-17-25(9-11-31(29)49-19-33(45)46)51-13-1-3-21-5-7-23(15-27(21)35(39,40)41)24-8-6-22(28(16-24)36(42,43)44)4-2-14-52-26-10-12-32(30(38)18-26)50-20-34(47)48/h5-12,15-18H,1-4,13-14,19-20H2,(H,45,46)(H,47,48)
InChIKeyCYZMYCIKFNCLEY-UHFFFAOYSA-N
MW807.66 g/mol
LogP11.07
Rot. Bonds17

About 2-[4-[3-[4-[4-[3-[4-(carboxymethoxy)-3-chlorophenyl]sulfanylpropyl]-3-(trifluoromethyl)phenyl]-2-(trifluoromethyl)phenyl]propylsulfanyl]-2-chlorophenoxy]acetic acid

2-[4-[3-[4-[4-[3-[4-(carboxymethoxy)-3-chlorophenyl]sulfanylpropyl]-3-(trifluoromethyl)phenyl]-2-(trifluoromethyl)phenyl]propylsulfanyl]-2-chlorophenoxy]acetic acid (PubChem CID 10395587) has the molecular formula C36H30Cl2F6O6S2 and a molecular weight of 807.66 g/mol. Its IUPAC name is 2-[4-[3-[4-[4-[3-[4-(carboxymethoxy)-3-chlorophenyl]sulfanylpropyl]-3-(trifluoromethyl)phenyl]-2-(trifluoromethyl)phenyl]propylsulfanyl]-2-chlorophenoxy]acetic acid.

Molecular Properties

Compound Name2-[4-[3-[4-[4-[3-[4-(carboxymethoxy)-3-chlorophenyl]sulfanylpropyl]-3-(trifluoromethyl)phenyl]-2-(trifluoromethyl)phenyl]propylsulfanyl]-2-chlorophenoxy]acetic acid
PubChem CID10395587
Molecular FormulaC36H30Cl2F6O6S2
Molecular Weight807.66 g/mol
Exact Mass806.08
IUPAC Name2-[4-[3-[4-[4-[3-[4-(carboxymethoxy)-3-chlorophenyl]sulfanylpropyl]-3-(trifluoromethyl)phenyl]-2-(trifluoromethyl)phenyl]propylsulfanyl]-2-chlorophenoxy]acetic acid
SMILESO=C(O)COc1ccc(SCCCc2ccc(-c3ccc(CCCSc4ccc(OCC(=O)O)c(Cl)c4)c(C(F)(F)F)c3)cc2C(F)(F)F)cc1Cl
InChIInChI=1S/C36H30Cl2F6O6S2/c37-29-17-25(9-11-31(29)49-19-33(45)46)51-13-1-3-21-5-7-23(15-27(21)35(39,40)41)24-8-6-22(28(16-24)36(42,43)44)4-2-14-52-26-10-12-32(30(38)18-26)50-20-34(47)48/h5-12,15-18H,1-4,13-14,19-20H2,(H,45,46)(H,47,48)
InChIKeyCYZMYCIKFNCLEY-UHFFFAOYSA-N
XLogP11.07
TPSA93.06 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds17
Heavy Atoms52
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500807.66
LogP ≤ 511.07
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-[4-[3-[4-[4-[3-[4-(carboxymethoxy)-3-chlorophenyl]sulfanylpropyl]-3-(trifluoromethyl)phenyl]-2-(trifluoromethyl)phenyl]propylsulfanyl]-2-chlorophenoxy]acetic acid?
The IUPAC name of 2-[4-[3-[4-[4-[3-[4-(carboxymethoxy)-3-chlorophenyl]sulfanylpropyl]-3-(trifluoromethyl)phenyl]-2-(trifluoromethyl)phenyl]propylsulfanyl]-2-chlorophenoxy]acetic acid (CID 10395587) is 2-[4-[3-[4-[4-[3-[4-(carboxymethoxy)-3-chlorophenyl]sulfanylpropyl]-3-(trifluoromethyl)phenyl]-2-(trifluoromethyl)phenyl]propylsulfanyl]-2-chlorophenoxy]acetic acid.
What is the SMILES notation for 2-[4-[3-[4-[4-[3-[4-(carboxymethoxy)-3-chlorophenyl]sulfanylpropyl]-3-(trifluoromethyl)phenyl]-2-(trifluoromethyl)phenyl]propylsulfanyl]-2-chlorophenoxy]acetic acid?
The canonical SMILES for 2-[4-[3-[4-[4-[3-[4-(carboxymethoxy)-3-chlorophenyl]sulfanylpropyl]-3-(trifluoromethyl)phenyl]-2-(trifluoromethyl)phenyl]propylsulfanyl]-2-chlorophenoxy]acetic acid is O=C(O)COc1ccc(SCCCc2ccc(-c3ccc(CCCSc4ccc(OCC(=O)O)c(Cl)c4)c(C(F)(F)F)c3)cc2C(F)(F)F)cc1Cl.
What is the InChIKey of 2-[4-[3-[4-[4-[3-[4-(carboxymethoxy)-3-chlorophenyl]sulfanylpropyl]-3-(trifluoromethyl)phenyl]-2-(trifluoromethyl)phenyl]propylsulfanyl]-2-chlorophenoxy]acetic acid?
The InChIKey is CYZMYCIKFNCLEY-UHFFFAOYSA-N. The full InChI is InChI=1S/C36H30Cl2F6O6S2/c37-29-17-25(9-11-31(29)49-19-33(45)46)51-13-1-3-21-5-7-23(15-27(21)35(39,40)41)24-8-6-22(28(16-24)36(42,43)44)4-2-14-52-26-10-12-32(30(38)18-26)50-20-34(47)48/h5-12,15-18H,1-4,13-14,19-20H2,(H,45,46)(H,47,48).
What are the key properties of 2-[4-[3-[4-[4-[3-[4-(carboxymethoxy)-3-chlorophenyl]sulfanylpropyl]-3-(trifluoromethyl)phenyl]-2-(trifluoromethyl)phenyl]propylsulfanyl]-2-chlorophenoxy]acetic acid?
2-[4-[3-[4-[4-[3-[4-(carboxymethoxy)-3-chlorophenyl]sulfanylpropyl]-3-(trifluoromethyl)phenyl]-2-(trifluoromethyl)phenyl]propylsulfanyl]-2-chlorophenoxy]acetic acid has a molecular weight of 807.66 g/mol, XLogP of 11.07, 17 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[3-[4-[4-[3-[4-(carboxymethoxy)-3-chlorophenyl]sulfanylpropyl]-3-(trifluoromethyl)phenyl]-2-(trifluoromethyl)phenyl]propylsulfanyl]-2-chlorophenoxy]acetic acid is sourced from PubChem (CID 10395587), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).