2-[4-[3-[4-[4-[3-[4-(carboxymethoxy)-3-methylphenyl]sulfanylpropyl]-3-(trifluoromethyl)phenyl]-2-(trifluoromethyl)phenyl]propylsulfanyl]-2-methylphenoxy]acetic acid

C38H36F6O6S2 — CID 10462865

IUPAC2-[4-[3-[4-[4-[3-[4-(carboxymethoxy)-3-methylphenyl]sulfanylpropyl]-3-(trifluoromethyl)phenyl]-2-(trifluoromethyl)phenyl]propylsulfanyl]-2-methylphenoxy]acetic acid
SMILESCc1cc(SCCCc2ccc(-c3ccc(CCCSc4ccc(OCC(=O)O)c(C)c4)c(C(F)(F)F)c3)cc2C(F)(F)F)ccc1OCC(=O)O
InChIInChI=1S/C38H36F6O6S2/c1-23-17-29(11-13-33(23)49-21-35(45)46)51-15-3-5-25-7-9-27(19-31(25)37(39,40)41)28-10-8-26(32(20-28)38(42,43)44)6-4-16-52-30-12-14-34(24(2)18-30)50-22-36(47)48/h7-14,17-20H,3-6,15-16,21-22H2,1-2H3,(H,45,46)(H,47,48)
InChIKeyXCGUOUGCUGLFKY-UHFFFAOYSA-N
MW766.82 g/mol
LogP10.38
Rot. Bonds17

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

2-[4-[3-[4-[4-[3-[4-(carboxymethoxy)-3-methylphenyl]sulfanylpropyl]-3-(trifluoromethyl)phenyl]-2-(trifluoromethyl)phenyl]propylsulfanyl]-2-methylphenoxy]acetic acid (PubChem CID 10462865) has the molecular formula C38H36F6O6S2 and a molecular weight of 766.82 g/mol. Its IUPAC name is 2-[4-[3-[4-[4-[3-[4-(carboxymethoxy)-3-methylphenyl]sulfanylpropyl]-3-(trifluoromethyl)phenyl]-2-(trifluoromethyl)phenyl]propylsulfanyl]-2-methylphenoxy]acetic acid.

Molecular Properties

Compound Name2-[4-[3-[4-[4-[3-[4-(carboxymethoxy)-3-methylphenyl]sulfanylpropyl]-3-(trifluoromethyl)phenyl]-2-(trifluoromethyl)phenyl]propylsulfanyl]-2-methylphenoxy]acetic acid
PubChem CID10462865
Molecular FormulaC38H36F6O6S2
Molecular Weight766.82 g/mol
Exact Mass766.19
IUPAC Name2-[4-[3-[4-[4-[3-[4-(carboxymethoxy)-3-methylphenyl]sulfanylpropyl]-3-(trifluoromethyl)phenyl]-2-(trifluoromethyl)phenyl]propylsulfanyl]-2-methylphenoxy]acetic acid
SMILESCc1cc(SCCCc2ccc(-c3ccc(CCCSc4ccc(OCC(=O)O)c(C)c4)c(C(F)(F)F)c3)cc2C(F)(F)F)ccc1OCC(=O)O
InChIInChI=1S/C38H36F6O6S2/c1-23-17-29(11-13-33(23)49-21-35(45)46)51-15-3-5-25-7-9-27(19-31(25)37(39,40)41)28-10-8-26(32(20-28)38(42,43)44)6-4-16-52-30-12-14-34(24(2)18-30)50-22-36(47)48/h7-14,17-20H,3-6,15-16,21-22H2,1-2H3,(H,45,46)(H,47,48)
InChIKeyXCGUOUGCUGLFKY-UHFFFAOYSA-N
XLogP10.38
TPSA93.06 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds17
Heavy Atoms52
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500766.82
LogP ≤ 510.38
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-methylphenyl]sulfanylpropyl]-3-(trifluoromethyl)phenyl]-2-(trifluoromethyl)phenyl]propylsulfanyl]-2-methylphenoxy]acetic acid?
The IUPAC name of 2-[4-[3-[4-[4-[3-[4-(carboxymethoxy)-3-methylphenyl]sulfanylpropyl]-3-(trifluoromethyl)phenyl]-2-(trifluoromethyl)phenyl]propylsulfanyl]-2-methylphenoxy]acetic acid (CID 10462865) is 2-[4-[3-[4-[4-[3-[4-(carboxymethoxy)-3-methylphenyl]sulfanylpropyl]-3-(trifluoromethyl)phenyl]-2-(trifluoromethyl)phenyl]propylsulfanyl]-2-methylphenoxy]acetic acid.
What is the SMILES notation for 2-[4-[3-[4-[4-[3-[4-(carboxymethoxy)-3-methylphenyl]sulfanylpropyl]-3-(trifluoromethyl)phenyl]-2-(trifluoromethyl)phenyl]propylsulfanyl]-2-methylphenoxy]acetic acid?
The canonical SMILES for 2-[4-[3-[4-[4-[3-[4-(carboxymethoxy)-3-methylphenyl]sulfanylpropyl]-3-(trifluoromethyl)phenyl]-2-(trifluoromethyl)phenyl]propylsulfanyl]-2-methylphenoxy]acetic acid is Cc1cc(SCCCc2ccc(-c3ccc(CCCSc4ccc(OCC(=O)O)c(C)c4)c(C(F)(F)F)c3)cc2C(F)(F)F)ccc1OCC(=O)O.
What is the InChIKey of 2-[4-[3-[4-[4-[3-[4-(carboxymethoxy)-3-methylphenyl]sulfanylpropyl]-3-(trifluoromethyl)phenyl]-2-(trifluoromethyl)phenyl]propylsulfanyl]-2-methylphenoxy]acetic acid?
The InChIKey is XCGUOUGCUGLFKY-UHFFFAOYSA-N. The full InChI is InChI=1S/C38H36F6O6S2/c1-23-17-29(11-13-33(23)49-21-35(45)46)51-15-3-5-25-7-9-27(19-31(25)37(39,40)41)28-10-8-26(32(20-28)38(42,43)44)6-4-16-52-30-12-14-34(24(2)18-30)50-22-36(47)48/h7-14,17-20H,3-6,15-16,21-22H2,1-2H3,(H,45,46)(H,47,48).
What are the key properties of 2-[4-[3-[4-[4-[3-[4-(carboxymethoxy)-3-methylphenyl]sulfanylpropyl]-3-(trifluoromethyl)phenyl]-2-(trifluoromethyl)phenyl]propylsulfanyl]-2-methylphenoxy]acetic acid?
2-[4-[3-[4-[4-[3-[4-(carboxymethoxy)-3-methylphenyl]sulfanylpropyl]-3-(trifluoromethyl)phenyl]-2-(trifluoromethyl)phenyl]propylsulfanyl]-2-methylphenoxy]acetic acid has a molecular weight of 766.82 g/mol, XLogP of 10.38, 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-methylphenyl]sulfanylpropyl]-3-(trifluoromethyl)phenyl]-2-(trifluoromethyl)phenyl]propylsulfanyl]-2-methylphenoxy]acetic acid is sourced from PubChem (CID 10462865), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).