2-[4-[3-[4-[4-[3-[4-(carboxymethoxy)-3-(trifluoromethyl)phenyl]sulfanylpropyl]-2-(trifluoromethyl)phenyl]sulfanyl-3-(trifluoromethyl)phenyl]propylsulfanyl]-2-(trifluoromethyl)phenoxy]acetic acid

C38H30F12O6S3 — CID 11766273

IUPAC2-[4-[3-[4-[4-[3-[4-(carboxymethoxy)-3-(trifluoromethyl)phenyl]sulfanylpropyl]-2-(trifluoromethyl)phenyl]sulfanyl-3-(trifluoromethyl)phenyl]propylsulfanyl]-2-(trifluoromethyl)phenoxy]acetic acid
SMILESO=C(O)COc1ccc(SCCCc2ccc(Sc3ccc(CCCSc4ccc(OCC(=O)O)c(C(F)(F)F)c4)cc3C(F)(F)F)c(C(F)(F)F)c2)cc1C(F)(F)F
InChIInChI=1S/C38H30F12O6S3/c39-35(40,41)25-17-23(7-9-29(25)55-19-33(51)52)57-13-1-3-21-5-11-31(27(15-21)37(45,46)47)59-32-12-6-22(16-28(32)38(48,49)50)4-2-14-58-24-8-10-30(56-20-34(53)54)26(18-24)36(42,43)44/h5-12,15-18H,1-4,13-14,19-20H2,(H,51,52)(H,53,54)
InChIKeyNGDXGQNXDDTQRW-UHFFFAOYSA-N
MW906.83 g/mol
LogP12.29
Rot. Bonds18

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

2-[4-[3-[4-[4-[3-[4-(carboxymethoxy)-3-(trifluoromethyl)phenyl]sulfanylpropyl]-2-(trifluoromethyl)phenyl]sulfanyl-3-(trifluoromethyl)phenyl]propylsulfanyl]-2-(trifluoromethyl)phenoxy]acetic acid (PubChem CID 11766273) has the molecular formula C38H30F12O6S3 and a molecular weight of 906.83 g/mol. Its IUPAC name is 2-[4-[3-[4-[4-[3-[4-(carboxymethoxy)-3-(trifluoromethyl)phenyl]sulfanylpropyl]-2-(trifluoromethyl)phenyl]sulfanyl-3-(trifluoromethyl)phenyl]propylsulfanyl]-2-(trifluoromethyl)phenoxy]acetic acid.

Molecular Properties

Compound Name2-[4-[3-[4-[4-[3-[4-(carboxymethoxy)-3-(trifluoromethyl)phenyl]sulfanylpropyl]-2-(trifluoromethyl)phenyl]sulfanyl-3-(trifluoromethyl)phenyl]propylsulfanyl]-2-(trifluoromethyl)phenoxy]acetic acid
PubChem CID11766273
Molecular FormulaC38H30F12O6S3
Molecular Weight906.83 g/mol
Exact Mass906.10
IUPAC Name2-[4-[3-[4-[4-[3-[4-(carboxymethoxy)-3-(trifluoromethyl)phenyl]sulfanylpropyl]-2-(trifluoromethyl)phenyl]sulfanyl-3-(trifluoromethyl)phenyl]propylsulfanyl]-2-(trifluoromethyl)phenoxy]acetic acid
SMILESO=C(O)COc1ccc(SCCCc2ccc(Sc3ccc(CCCSc4ccc(OCC(=O)O)c(C(F)(F)F)c4)cc3C(F)(F)F)c(C(F)(F)F)c2)cc1C(F)(F)F
InChIInChI=1S/C38H30F12O6S3/c39-35(40,41)25-17-23(7-9-29(25)55-19-33(51)52)57-13-1-3-21-5-11-31(27(15-21)37(45,46)47)59-32-12-6-22(16-28(32)38(48,49)50)4-2-14-58-24-8-10-30(56-20-34(53)54)26(18-24)36(42,43)44/h5-12,15-18H,1-4,13-14,19-20H2,(H,51,52)(H,53,54)
InChIKeyNGDXGQNXDDTQRW-UHFFFAOYSA-N
XLogP12.29
TPSA93.06 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds18
Heavy Atoms59
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500906.83
LogP ≤ 512.29
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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-(trifluoromethyl)phenyl]sulfanylpropyl]-2-(trifluoromethyl)phenyl]sulfanyl-3-(trifluoromethyl)phenyl]propylsulfanyl]-2-(trifluoromethyl)phenoxy]acetic acid?
The IUPAC name of 2-[4-[3-[4-[4-[3-[4-(carboxymethoxy)-3-(trifluoromethyl)phenyl]sulfanylpropyl]-2-(trifluoromethyl)phenyl]sulfanyl-3-(trifluoromethyl)phenyl]propylsulfanyl]-2-(trifluoromethyl)phenoxy]acetic acid (CID 11766273) is 2-[4-[3-[4-[4-[3-[4-(carboxymethoxy)-3-(trifluoromethyl)phenyl]sulfanylpropyl]-2-(trifluoromethyl)phenyl]sulfanyl-3-(trifluoromethyl)phenyl]propylsulfanyl]-2-(trifluoromethyl)phenoxy]acetic acid.
What is the SMILES notation for 2-[4-[3-[4-[4-[3-[4-(carboxymethoxy)-3-(trifluoromethyl)phenyl]sulfanylpropyl]-2-(trifluoromethyl)phenyl]sulfanyl-3-(trifluoromethyl)phenyl]propylsulfanyl]-2-(trifluoromethyl)phenoxy]acetic acid?
The canonical SMILES for 2-[4-[3-[4-[4-[3-[4-(carboxymethoxy)-3-(trifluoromethyl)phenyl]sulfanylpropyl]-2-(trifluoromethyl)phenyl]sulfanyl-3-(trifluoromethyl)phenyl]propylsulfanyl]-2-(trifluoromethyl)phenoxy]acetic acid is O=C(O)COc1ccc(SCCCc2ccc(Sc3ccc(CCCSc4ccc(OCC(=O)O)c(C(F)(F)F)c4)cc3C(F)(F)F)c(C(F)(F)F)c2)cc1C(F)(F)F.
What is the InChIKey of 2-[4-[3-[4-[4-[3-[4-(carboxymethoxy)-3-(trifluoromethyl)phenyl]sulfanylpropyl]-2-(trifluoromethyl)phenyl]sulfanyl-3-(trifluoromethyl)phenyl]propylsulfanyl]-2-(trifluoromethyl)phenoxy]acetic acid?
The InChIKey is NGDXGQNXDDTQRW-UHFFFAOYSA-N. The full InChI is InChI=1S/C38H30F12O6S3/c39-35(40,41)25-17-23(7-9-29(25)55-19-33(51)52)57-13-1-3-21-5-11-31(27(15-21)37(45,46)47)59-32-12-6-22(16-28(32)38(48,49)50)4-2-14-58-24-8-10-30(56-20-34(53)54)26(18-24)36(42,43)44/h5-12,15-18H,1-4,13-14,19-20H2,(H,51,52)(H,53,54).
What are the key properties of 2-[4-[3-[4-[4-[3-[4-(carboxymethoxy)-3-(trifluoromethyl)phenyl]sulfanylpropyl]-2-(trifluoromethyl)phenyl]sulfanyl-3-(trifluoromethyl)phenyl]propylsulfanyl]-2-(trifluoromethyl)phenoxy]acetic acid?
2-[4-[3-[4-[4-[3-[4-(carboxymethoxy)-3-(trifluoromethyl)phenyl]sulfanylpropyl]-2-(trifluoromethyl)phenyl]sulfanyl-3-(trifluoromethyl)phenyl]propylsulfanyl]-2-(trifluoromethyl)phenoxy]acetic acid has a molecular weight of 906.83 g/mol, XLogP of 12.29, 18 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[3-[4-[4-[3-[4-(carboxymethoxy)-3-(trifluoromethyl)phenyl]sulfanylpropyl]-2-(trifluoromethyl)phenyl]sulfanyl-3-(trifluoromethyl)phenyl]propylsulfanyl]-2-(trifluoromethyl)phenoxy]acetic acid is sourced from PubChem (CID 11766273), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).