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

C39H38F6O6S2 — CID 10010454

IUPAC2-[4-[3-[4-[4-[3-[4-(2-methoxy-2-oxoethoxy)-3-methylphenyl]sulfanylpropyl]-2-(trifluoromethyl)phenyl]-3-(trifluoromethyl)phenyl]propylsulfanyl]-2-methylphenoxy]acetic acid
SMILESCOC(=O)COc1ccc(SCCCc2ccc(-c3ccc(CCCSc4ccc(OCC(=O)O)c(C)c4)cc3C(F)(F)F)c(C(F)(F)F)c2)cc1C
InChIInChI=1S/C39H38F6O6S2/c1-24-18-28(10-14-34(24)50-22-36(46)47)52-16-4-6-26-8-12-30(32(20-26)38(40,41)42)31-13-9-27(21-33(31)39(43,44)45)7-5-17-53-29-11-15-35(25(2)19-29)51-23-37(48)49-3/h8-15,18-21H,4-7,16-17,22-23H2,1-3H3,(H,46,47)
InChIKeyMFWMFGMPLCEXBS-UHFFFAOYSA-N
MW780.85 g/mol
LogP10.47
Rot. Bonds17

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

2-[4-[3-[4-[4-[3-[4-(2-methoxy-2-oxoethoxy)-3-methylphenyl]sulfanylpropyl]-2-(trifluoromethyl)phenyl]-3-(trifluoromethyl)phenyl]propylsulfanyl]-2-methylphenoxy]acetic acid (PubChem CID 10010454) has the molecular formula C39H38F6O6S2 and a molecular weight of 780.85 g/mol. Its IUPAC name is 2-[4-[3-[4-[4-[3-[4-(2-methoxy-2-oxoethoxy)-3-methylphenyl]sulfanylpropyl]-2-(trifluoromethyl)phenyl]-3-(trifluoromethyl)phenyl]propylsulfanyl]-2-methylphenoxy]acetic acid.

Molecular Properties

Compound Name2-[4-[3-[4-[4-[3-[4-(2-methoxy-2-oxoethoxy)-3-methylphenyl]sulfanylpropyl]-2-(trifluoromethyl)phenyl]-3-(trifluoromethyl)phenyl]propylsulfanyl]-2-methylphenoxy]acetic acid
PubChem CID10010454
Molecular FormulaC39H38F6O6S2
Molecular Weight780.85 g/mol
Exact Mass780.20
IUPAC Name2-[4-[3-[4-[4-[3-[4-(2-methoxy-2-oxoethoxy)-3-methylphenyl]sulfanylpropyl]-2-(trifluoromethyl)phenyl]-3-(trifluoromethyl)phenyl]propylsulfanyl]-2-methylphenoxy]acetic acid
SMILESCOC(=O)COc1ccc(SCCCc2ccc(-c3ccc(CCCSc4ccc(OCC(=O)O)c(C)c4)cc3C(F)(F)F)c(C(F)(F)F)c2)cc1C
InChIInChI=1S/C39H38F6O6S2/c1-24-18-28(10-14-34(24)50-22-36(46)47)52-16-4-6-26-8-12-30(32(20-26)38(40,41)42)31-13-9-27(21-33(31)39(43,44)45)7-5-17-53-29-11-15-35(25(2)19-29)51-23-37(48)49-3/h8-15,18-21H,4-7,16-17,22-23H2,1-3H3,(H,46,47)
InChIKeyMFWMFGMPLCEXBS-UHFFFAOYSA-N
XLogP10.47
TPSA82.06 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds17
Heavy Atoms53
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500780.85
LogP ≤ 510.47
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

Analyze 2-[4-[3-[4-[4-[3-[4-(2-methoxy-2-oxoethoxy)-3-methylphenyl]sulfanylpropyl]-2-(trifluoromethyl)phenyl]-3-(trifluoromethyl)phenyl]propylsulfanyl]-2-methylphenoxy]acetic acid with MolForge

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Frequently Asked Questions

What is the IUPAC name of 2-[4-[3-[4-[4-[3-[4-(2-methoxy-2-oxoethoxy)-3-methylphenyl]sulfanylpropyl]-2-(trifluoromethyl)phenyl]-3-(trifluoromethyl)phenyl]propylsulfanyl]-2-methylphenoxy]acetic acid?
The IUPAC name of 2-[4-[3-[4-[4-[3-[4-(2-methoxy-2-oxoethoxy)-3-methylphenyl]sulfanylpropyl]-2-(trifluoromethyl)phenyl]-3-(trifluoromethyl)phenyl]propylsulfanyl]-2-methylphenoxy]acetic acid (CID 10010454) is 2-[4-[3-[4-[4-[3-[4-(2-methoxy-2-oxoethoxy)-3-methylphenyl]sulfanylpropyl]-2-(trifluoromethyl)phenyl]-3-(trifluoromethyl)phenyl]propylsulfanyl]-2-methylphenoxy]acetic acid.
What is the SMILES notation for 2-[4-[3-[4-[4-[3-[4-(2-methoxy-2-oxoethoxy)-3-methylphenyl]sulfanylpropyl]-2-(trifluoromethyl)phenyl]-3-(trifluoromethyl)phenyl]propylsulfanyl]-2-methylphenoxy]acetic acid?
The canonical SMILES for 2-[4-[3-[4-[4-[3-[4-(2-methoxy-2-oxoethoxy)-3-methylphenyl]sulfanylpropyl]-2-(trifluoromethyl)phenyl]-3-(trifluoromethyl)phenyl]propylsulfanyl]-2-methylphenoxy]acetic acid is COC(=O)COc1ccc(SCCCc2ccc(-c3ccc(CCCSc4ccc(OCC(=O)O)c(C)c4)cc3C(F)(F)F)c(C(F)(F)F)c2)cc1C.
What is the InChIKey of 2-[4-[3-[4-[4-[3-[4-(2-methoxy-2-oxoethoxy)-3-methylphenyl]sulfanylpropyl]-2-(trifluoromethyl)phenyl]-3-(trifluoromethyl)phenyl]propylsulfanyl]-2-methylphenoxy]acetic acid?
The InChIKey is MFWMFGMPLCEXBS-UHFFFAOYSA-N. The full InChI is InChI=1S/C39H38F6O6S2/c1-24-18-28(10-14-34(24)50-22-36(46)47)52-16-4-6-26-8-12-30(32(20-26)38(40,41)42)31-13-9-27(21-33(31)39(43,44)45)7-5-17-53-29-11-15-35(25(2)19-29)51-23-37(48)49-3/h8-15,18-21H,4-7,16-17,22-23H2,1-3H3,(H,46,47).
What are the key properties of 2-[4-[3-[4-[4-[3-[4-(2-methoxy-2-oxoethoxy)-3-methylphenyl]sulfanylpropyl]-2-(trifluoromethyl)phenyl]-3-(trifluoromethyl)phenyl]propylsulfanyl]-2-methylphenoxy]acetic acid?
2-[4-[3-[4-[4-[3-[4-(2-methoxy-2-oxoethoxy)-3-methylphenyl]sulfanylpropyl]-2-(trifluoromethyl)phenyl]-3-(trifluoromethyl)phenyl]propylsulfanyl]-2-methylphenoxy]acetic acid has a molecular weight of 780.85 g/mol, XLogP of 10.47, 17 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[3-[4-[4-[3-[4-(2-methoxy-2-oxoethoxy)-3-methylphenyl]sulfanylpropyl]-2-(trifluoromethyl)phenyl]-3-(trifluoromethyl)phenyl]propylsulfanyl]-2-methylphenoxy]acetic acid is sourced from PubChem (CID 10010454), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).