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

C40H40F6O6S2 — CID 10327967

IUPACmethyl 2-[4-[3-[4-[4-[3-[4-(2-methoxy-2-oxoethoxy)-3-methylphenyl]sulfanylpropyl]-3-(trifluoromethyl)phenyl]-2-(trifluoromethyl)phenyl]propylsulfanyl]-2-methylphenoxy]acetate
SMILESCOC(=O)COc1ccc(SCCCc2ccc(-c3ccc(CCCSc4ccc(OCC(=O)OC)c(C)c4)c(C(F)(F)F)c3)cc2C(F)(F)F)cc1C
InChIInChI=1S/C40H40F6O6S2/c1-25-19-31(13-15-35(25)51-23-37(47)49-3)53-17-5-7-27-9-11-29(21-33(27)39(41,42)43)30-12-10-28(34(22-30)40(44,45)46)8-6-18-54-32-14-16-36(26(2)20-32)52-24-38(48)50-4/h9-16,19-22H,5-8,17-18,23-24H2,1-4H3
InChIKeyMGJKWZSPGIQDAR-UHFFFAOYSA-N
MW794.88 g/mol
LogP10.56
Rot. Bonds17

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

methyl 2-[4-[3-[4-[4-[3-[4-(2-methoxy-2-oxoethoxy)-3-methylphenyl]sulfanylpropyl]-3-(trifluoromethyl)phenyl]-2-(trifluoromethyl)phenyl]propylsulfanyl]-2-methylphenoxy]acetate (PubChem CID 10327967) has the molecular formula C40H40F6O6S2 and a molecular weight of 794.88 g/mol. Its IUPAC name is methyl 2-[4-[3-[4-[4-[3-[4-(2-methoxy-2-oxoethoxy)-3-methylphenyl]sulfanylpropyl]-3-(trifluoromethyl)phenyl]-2-(trifluoromethyl)phenyl]propylsulfanyl]-2-methylphenoxy]acetate.

Molecular Properties

Compound Namemethyl 2-[4-[3-[4-[4-[3-[4-(2-methoxy-2-oxoethoxy)-3-methylphenyl]sulfanylpropyl]-3-(trifluoromethyl)phenyl]-2-(trifluoromethyl)phenyl]propylsulfanyl]-2-methylphenoxy]acetate
PubChem CID10327967
Molecular FormulaC40H40F6O6S2
Molecular Weight794.88 g/mol
Exact Mass794.22
IUPAC Namemethyl 2-[4-[3-[4-[4-[3-[4-(2-methoxy-2-oxoethoxy)-3-methylphenyl]sulfanylpropyl]-3-(trifluoromethyl)phenyl]-2-(trifluoromethyl)phenyl]propylsulfanyl]-2-methylphenoxy]acetate
SMILESCOC(=O)COc1ccc(SCCCc2ccc(-c3ccc(CCCSc4ccc(OCC(=O)OC)c(C)c4)c(C(F)(F)F)c3)cc2C(F)(F)F)cc1C
InChIInChI=1S/C40H40F6O6S2/c1-25-19-31(13-15-35(25)51-23-37(47)49-3)53-17-5-7-27-9-11-29(21-33(27)39(41,42)43)30-12-10-28(34(22-30)40(44,45)46)8-6-18-54-32-14-16-36(26(2)20-32)52-24-38(48)50-4/h9-16,19-22H,5-8,17-18,23-24H2,1-4H3
InChIKeyMGJKWZSPGIQDAR-UHFFFAOYSA-N
XLogP10.56
TPSA71.06 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds17
Heavy Atoms54
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500794.88
LogP ≤ 510.56
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of methyl 2-[4-[3-[4-[4-[3-[4-(2-methoxy-2-oxoethoxy)-3-methylphenyl]sulfanylpropyl]-3-(trifluoromethyl)phenyl]-2-(trifluoromethyl)phenyl]propylsulfanyl]-2-methylphenoxy]acetate?
The IUPAC name of methyl 2-[4-[3-[4-[4-[3-[4-(2-methoxy-2-oxoethoxy)-3-methylphenyl]sulfanylpropyl]-3-(trifluoromethyl)phenyl]-2-(trifluoromethyl)phenyl]propylsulfanyl]-2-methylphenoxy]acetate (CID 10327967) is methyl 2-[4-[3-[4-[4-[3-[4-(2-methoxy-2-oxoethoxy)-3-methylphenyl]sulfanylpropyl]-3-(trifluoromethyl)phenyl]-2-(trifluoromethyl)phenyl]propylsulfanyl]-2-methylphenoxy]acetate.
What is the SMILES notation for methyl 2-[4-[3-[4-[4-[3-[4-(2-methoxy-2-oxoethoxy)-3-methylphenyl]sulfanylpropyl]-3-(trifluoromethyl)phenyl]-2-(trifluoromethyl)phenyl]propylsulfanyl]-2-methylphenoxy]acetate?
The canonical SMILES for methyl 2-[4-[3-[4-[4-[3-[4-(2-methoxy-2-oxoethoxy)-3-methylphenyl]sulfanylpropyl]-3-(trifluoromethyl)phenyl]-2-(trifluoromethyl)phenyl]propylsulfanyl]-2-methylphenoxy]acetate is COC(=O)COc1ccc(SCCCc2ccc(-c3ccc(CCCSc4ccc(OCC(=O)OC)c(C)c4)c(C(F)(F)F)c3)cc2C(F)(F)F)cc1C.
What is the InChIKey of methyl 2-[4-[3-[4-[4-[3-[4-(2-methoxy-2-oxoethoxy)-3-methylphenyl]sulfanylpropyl]-3-(trifluoromethyl)phenyl]-2-(trifluoromethyl)phenyl]propylsulfanyl]-2-methylphenoxy]acetate?
The InChIKey is MGJKWZSPGIQDAR-UHFFFAOYSA-N. The full InChI is InChI=1S/C40H40F6O6S2/c1-25-19-31(13-15-35(25)51-23-37(47)49-3)53-17-5-7-27-9-11-29(21-33(27)39(41,42)43)30-12-10-28(34(22-30)40(44,45)46)8-6-18-54-32-14-16-36(26(2)20-32)52-24-38(48)50-4/h9-16,19-22H,5-8,17-18,23-24H2,1-4H3.
What are the key properties of methyl 2-[4-[3-[4-[4-[3-[4-(2-methoxy-2-oxoethoxy)-3-methylphenyl]sulfanylpropyl]-3-(trifluoromethyl)phenyl]-2-(trifluoromethyl)phenyl]propylsulfanyl]-2-methylphenoxy]acetate?
methyl 2-[4-[3-[4-[4-[3-[4-(2-methoxy-2-oxoethoxy)-3-methylphenyl]sulfanylpropyl]-3-(trifluoromethyl)phenyl]-2-(trifluoromethyl)phenyl]propylsulfanyl]-2-methylphenoxy]acetate has a molecular weight of 794.88 g/mol, XLogP of 10.56, 17 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[4-[3-[4-[4-[3-[4-(2-methoxy-2-oxoethoxy)-3-methylphenyl]sulfanylpropyl]-3-(trifluoromethyl)phenyl]-2-(trifluoromethyl)phenyl]propylsulfanyl]-2-methylphenoxy]acetate is sourced from PubChem (CID 10327967), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).