methyl 3-methyl-2-[4-[(E)-2-[3-(trifluoromethylsulfonyloxy)-1H-inden-4-yl]ethenyl]benzoyl]oxy-4-[2-[3-(trifluoromethylsulfonyloxy)-1H-inden-4-yl]ethyl]benzoate

C40H30F6O10S2 — CID 155658664

IUPACmethyl 3-methyl-2-[4-[(E)-2-[3-(trifluoromethylsulfonyloxy)-1H-inden-4-yl]ethenyl]benzoyl]oxy-4-[2-[3-(trifluoromethylsulfonyloxy)-1H-inden-4-yl]ethyl]benzoate
SMILESCOC(=O)c1ccc(CCc2cccc3c2C(OS(=O)(=O)C(F)(F)F)=CC3)c(C)c1OC(=O)c1ccc(/C=C/c2cccc3c2C(OS(=O)(=O)C(F)(F)F)=CC3)cc1
InChIInChI=1S/C40H30F6O10S2/c1-23-25(15-16-27-6-4-8-29-19-22-33(35(27)29)56-58(51,52)40(44,45)46)17-20-31(38(48)53-2)36(23)54-37(47)30-13-10-24(11-14-30)9-12-26-5-3-7-28-18-21-32(34(26)28)55-57(49,50)39(41,42)43/h3-14,17,20-22H,15-16,18-19H2,1-2H3/b12-9+
InChIKeyZUMVVEDQVJWLQR-FMIVXFBMSA-N
MW848.79 g/mol
LogP8.48
Rot. Bonds12

About methyl 3-methyl-2-[4-[(E)-2-[3-(trifluoromethylsulfonyloxy)-1H-inden-4-yl]ethenyl]benzoyl]oxy-4-[2-[3-(trifluoromethylsulfonyloxy)-1H-inden-4-yl]ethyl]benzoate

methyl 3-methyl-2-[4-[(E)-2-[3-(trifluoromethylsulfonyloxy)-1H-inden-4-yl]ethenyl]benzoyl]oxy-4-[2-[3-(trifluoromethylsulfonyloxy)-1H-inden-4-yl]ethyl]benzoate (PubChem CID 155658664) has the molecular formula C40H30F6O10S2 and a molecular weight of 848.79 g/mol. Its IUPAC name is methyl 3-methyl-2-[4-[(E)-2-[3-(trifluoromethylsulfonyloxy)-1H-inden-4-yl]ethenyl]benzoyl]oxy-4-[2-[3-(trifluoromethylsulfonyloxy)-1H-inden-4-yl]ethyl]benzoate.

Molecular Properties

Compound Namemethyl 3-methyl-2-[4-[(E)-2-[3-(trifluoromethylsulfonyloxy)-1H-inden-4-yl]ethenyl]benzoyl]oxy-4-[2-[3-(trifluoromethylsulfonyloxy)-1H-inden-4-yl]ethyl]benzoate
PubChem CID155658664
Molecular FormulaC40H30F6O10S2
Molecular Weight848.79 g/mol
Exact Mass848.12
IUPAC Namemethyl 3-methyl-2-[4-[(E)-2-[3-(trifluoromethylsulfonyloxy)-1H-inden-4-yl]ethenyl]benzoyl]oxy-4-[2-[3-(trifluoromethylsulfonyloxy)-1H-inden-4-yl]ethyl]benzoate
SMILESCOC(=O)c1ccc(CCc2cccc3c2C(OS(=O)(=O)C(F)(F)F)=CC3)c(C)c1OC(=O)c1ccc(/C=C/c2cccc3c2C(OS(=O)(=O)C(F)(F)F)=CC3)cc1
InChIInChI=1S/C40H30F6O10S2/c1-23-25(15-16-27-6-4-8-29-19-22-33(35(27)29)56-58(51,52)40(44,45)46)17-20-31(38(48)53-2)36(23)54-37(47)30-13-10-24(11-14-30)9-12-26-5-3-7-28-18-21-32(34(26)28)55-57(49,50)39(41,42)43/h3-14,17,20-22H,15-16,18-19H2,1-2H3/b12-9+
InChIKeyZUMVVEDQVJWLQR-FMIVXFBMSA-N
XLogP8.48
TPSA139.34 Ų
H-Bond Donors
H-Bond Acceptors10
Rotatable Bonds12
Heavy Atoms58
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500848.79
LogP ≤ 58.48
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'phenol_ester', 'substructure': 'N/A'}, {'alert_name': 'stilbene', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_1', 'substructure': 'N/A'}, {'alert_name': 'triflate', 'substructure': 'N/A'}

Analyze methyl 3-methyl-2-[4-[(E)-2-[3-(trifluoromethylsulfonyloxy)-1H-inden-4-yl]ethenyl]benzoyl]oxy-4-[2-[3-(trifluoromethylsulfonyloxy)-1H-inden-4-yl]ethyl]benzoate with MolForge

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

Launch Full Analysis

Related Compounds

Methyl 7-(4-methoxyphenyl)-3-(trifluoromethylsulfonyloxy)naphthalene-2-carboxylate
CID 102104167
Phenyl 1,4-bis(trifluoromethylsulfonyloxy)naphthalene-2-carboxylate
CID 102173483
Methyl 6-(trifluoromethylsulfonyloxy)tricyclo[8.2.2.24,7]hexadeca-1(13),4,6,10(14),11,15-hexaene-5-carboxylate
CID 134865565
Methyl 1-methyl-9-phenyl-3-(trifluoromethylsulfonyloxy)-9,10-dihydrophenanthrene-4-carboxylate
CID 49802919
Methyl 2-[[3-(4-fluorophenyl)-2-(hydroxymethyl)-5-propan-2-yl-4-[[4-(trifluoromethyl)phenyl]methyl]phenyl]methoxy]benzoate
CID 9959635
3-(2,3-Dicarboxyphenoxy)phthalic acid;4-[2-(3,4-dicarboxyphenyl)-1,1,1,3,3,3-hexafluoropropan-2-yl]phthalic acid
CID 20040701
[4-[4-Methoxy-2,3-bis(trifluoromethyl)phenyl]phenyl] 4-(4-propylcyclohexyl)benzoate
CID 20750972
Phenyl 4-(trifluoromethylperoxysulfanyloxy)-1-(trifluoromethylsulfonyloxy)naphthalene-2-carboxylate
CID 20754186
4-O-[4-[1,1,1,3,3,3-hexafluoro-2-(3,4,5-trimethylphenyl)propan-2-yl]-2,6-dimethylphenyl] 1-O-methyl 2-(trifluoromethoxy)benzene-1,4-dicarboxylate
CID 21138664
3-[2-Acetyloxy-5-(4-fluorophenyl)benzoyl]oxypropyl 2-acetyloxy-5-(4-fluorophenyl)benzoate
CID 21416455
3-[4-(Trifluoromethylsulfonyloxy)phenyl]-6-[4-[4-(trifluoromethylsulfonyloxy)phenyl]phenoxy]phthalic acid
CID 22336507
2-[3-(Trifluoromethylsulfonyloxy)phenyl]-4-[4-[3-(trifluoromethylsulfonyloxy)phenyl]phenoxy]benzene-1,3-dicarboxylic acid
CID 22336517

Frequently Asked Questions

What is the IUPAC name of methyl 3-methyl-2-[4-[(E)-2-[3-(trifluoromethylsulfonyloxy)-1H-inden-4-yl]ethenyl]benzoyl]oxy-4-[2-[3-(trifluoromethylsulfonyloxy)-1H-inden-4-yl]ethyl]benzoate?
The IUPAC name of methyl 3-methyl-2-[4-[(E)-2-[3-(trifluoromethylsulfonyloxy)-1H-inden-4-yl]ethenyl]benzoyl]oxy-4-[2-[3-(trifluoromethylsulfonyloxy)-1H-inden-4-yl]ethyl]benzoate (CID 155658664) is methyl 3-methyl-2-[4-[(E)-2-[3-(trifluoromethylsulfonyloxy)-1H-inden-4-yl]ethenyl]benzoyl]oxy-4-[2-[3-(trifluoromethylsulfonyloxy)-1H-inden-4-yl]ethyl]benzoate.
What is the SMILES notation for methyl 3-methyl-2-[4-[(E)-2-[3-(trifluoromethylsulfonyloxy)-1H-inden-4-yl]ethenyl]benzoyl]oxy-4-[2-[3-(trifluoromethylsulfonyloxy)-1H-inden-4-yl]ethyl]benzoate?
The canonical SMILES for methyl 3-methyl-2-[4-[(E)-2-[3-(trifluoromethylsulfonyloxy)-1H-inden-4-yl]ethenyl]benzoyl]oxy-4-[2-[3-(trifluoromethylsulfonyloxy)-1H-inden-4-yl]ethyl]benzoate is COC(=O)c1ccc(CCc2cccc3c2C(OS(=O)(=O)C(F)(F)F)=CC3)c(C)c1OC(=O)c1ccc(/C=C/c2cccc3c2C(OS(=O)(=O)C(F)(F)F)=CC3)cc1.
What is the InChIKey of methyl 3-methyl-2-[4-[(E)-2-[3-(trifluoromethylsulfonyloxy)-1H-inden-4-yl]ethenyl]benzoyl]oxy-4-[2-[3-(trifluoromethylsulfonyloxy)-1H-inden-4-yl]ethyl]benzoate?
The InChIKey is ZUMVVEDQVJWLQR-FMIVXFBMSA-N. The full InChI is InChI=1S/C40H30F6O10S2/c1-23-25(15-16-27-6-4-8-29-19-22-33(35(27)29)56-58(51,52)40(44,45)46)17-20-31(38(48)53-2)36(23)54-37(47)30-13-10-24(11-14-30)9-12-26-5-3-7-28-18-21-32(34(26)28)55-57(49,50)39(41,42)43/h3-14,17,20-22H,15-16,18-19H2,1-2H3/b12-9+.
What are the key properties of methyl 3-methyl-2-[4-[(E)-2-[3-(trifluoromethylsulfonyloxy)-1H-inden-4-yl]ethenyl]benzoyl]oxy-4-[2-[3-(trifluoromethylsulfonyloxy)-1H-inden-4-yl]ethyl]benzoate?
methyl 3-methyl-2-[4-[(E)-2-[3-(trifluoromethylsulfonyloxy)-1H-inden-4-yl]ethenyl]benzoyl]oxy-4-[2-[3-(trifluoromethylsulfonyloxy)-1H-inden-4-yl]ethyl]benzoate has a molecular weight of 848.79 g/mol, XLogP of 8.48, 12 rotatable bonds, 0 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-methyl-2-[4-[(E)-2-[3-(trifluoromethylsulfonyloxy)-1H-inden-4-yl]ethenyl]benzoyl]oxy-4-[2-[3-(trifluoromethylsulfonyloxy)-1H-inden-4-yl]ethyl]benzoate is sourced from PubChem (CID 155658664), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).