methyl 3-(5,5-dimethylcyclopenten-1-yl)-4-(2-fluoro-5-methoxyphenyl)benzoate;methyl 3-(5,5-dimethylcyclopenten-1-yl)-4-(trifluoromethylsulfonyloxy)benzoate

C38H40F4O8S — CID 159130564

IUPACmethyl 3-(5,5-dimethylcyclopenten-1-yl)-4-(2-fluoro-5-methoxyphenyl)benzoate;methyl 3-(5,5-dimethylcyclopenten-1-yl)-4-(trifluoromethylsulfonyloxy)benzoate
SMILESCOC(=O)c1ccc(-c2cc(OC)ccc2F)c(C2=CCCC2(C)C)c1.COC(=O)c1ccc(OS(=O)(=O)C(F)(F)F)c(C2=CCCC2(C)C)c1
InChIInChI=1S/C22H23FO3.C16H17F3O5S/c1-22(2)11-5-6-19(22)17-12-14(21(24)26-4)7-9-16(17)18-13-15(25-3)8-10-20(18)23;1-15(2)8-4-5-12(15)11-9-10(14(20)23-3)6-7-13(11)24-25(21,22)16(17,18)19/h6-10,12-13H,5,11H2,1-4H3;5-7,9H,4,8H2,1-3H3
InChIKeyKGVJZPQWCUPRBU-UHFFFAOYSA-N
MW732.79 g/mol
LogP9.40
Rot. Bonds8

About methyl 3-(5,5-dimethylcyclopenten-1-yl)-4-(2-fluoro-5-methoxyphenyl)benzoate;methyl 3-(5,5-dimethylcyclopenten-1-yl)-4-(trifluoromethylsulfonyloxy)benzoate

methyl 3-(5,5-dimethylcyclopenten-1-yl)-4-(2-fluoro-5-methoxyphenyl)benzoate;methyl 3-(5,5-dimethylcyclopenten-1-yl)-4-(trifluoromethylsulfonyloxy)benzoate (PubChem CID 159130564) has the molecular formula C38H40F4O8S and a molecular weight of 732.79 g/mol. Its IUPAC name is methyl 3-(5,5-dimethylcyclopenten-1-yl)-4-(2-fluoro-5-methoxyphenyl)benzoate;methyl 3-(5,5-dimethylcyclopenten-1-yl)-4-(trifluoromethylsulfonyloxy)benzoate.

Molecular Properties

Compound Namemethyl 3-(5,5-dimethylcyclopenten-1-yl)-4-(2-fluoro-5-methoxyphenyl)benzoate;methyl 3-(5,5-dimethylcyclopenten-1-yl)-4-(trifluoromethylsulfonyloxy)benzoate
PubChem CID159130564
Molecular FormulaC38H40F4O8S
Molecular Weight732.79 g/mol
Exact Mass732.24
IUPAC Namemethyl 3-(5,5-dimethylcyclopenten-1-yl)-4-(2-fluoro-5-methoxyphenyl)benzoate;methyl 3-(5,5-dimethylcyclopenten-1-yl)-4-(trifluoromethylsulfonyloxy)benzoate
SMILESCOC(=O)c1ccc(-c2cc(OC)ccc2F)c(C2=CCCC2(C)C)c1.COC(=O)c1ccc(OS(=O)(=O)C(F)(F)F)c(C2=CCCC2(C)C)c1
InChIInChI=1S/C22H23FO3.C16H17F3O5S/c1-22(2)11-5-6-19(22)17-12-14(21(24)26-4)7-9-16(17)18-13-15(25-3)8-10-20(18)23;1-15(2)8-4-5-12(15)11-9-10(14(20)23-3)6-7-13(11)24-25(21,22)16(17,18)19/h6-10,12-13H,5,11H2,1-4H3;5-7,9H,4,8H2,1-3H3
InChIKeyKGVJZPQWCUPRBU-UHFFFAOYSA-N
XLogP9.40
TPSA105.20 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms51
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500732.79
LogP ≤ 59.40
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

Analyze methyl 3-(5,5-dimethylcyclopenten-1-yl)-4-(2-fluoro-5-methoxyphenyl)benzoate;methyl 3-(5,5-dimethylcyclopenten-1-yl)-4-(trifluoromethylsulfonyloxy)benzoate with MolForge

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Related Compounds

Methyl 1-[2-(trifluoromethylsulfonyloxy)naphthalen-1-yl]naphthalene-2-carboxylate
CID 10813815
Methyl 2-(5-acetyl-4-fluoro-2-methoxyphenyl)-5-(trifluoromethyl)benzoate
CID 156769869
Methyl 1-(trifluoromethylsulfonyloxy)benzo[g]phenanthrene-4-carboxylate
CID 10862986
Methyl 4-[3-(5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl)-4-(trifluoromethylsulfonyloxy)phenyl]benzoate
CID 18768153
Ethyl 4-[3-[3-(methoxymethoxy)-5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl]-4-(trifluoromethylsulfonyloxy)phenyl]benzoate
CID 18768178
Ethyl 4-[3-(3,5,5,8,8-pentamethyl-6,7-dihydronaphthalen-2-yl)-4-(trifluoromethylsulfonyloxy)phenyl]benzoate
CID 18768237
2-Methyl-4-trifluoromethanesulfonyloxy-5-trifluoromethyl-benzoic acid methyl ester
CID 18780760
[4-(1,1,1-Trifluorooctan-2-yloxycarbonyl)phenyl] 4-(3-methyl-4-octoxyphenyl)benzoate
CID 19013916
2-Naphthalenecarboxylic acid, 7-(phenylmethoxy)-4-[[(trifluoromethyl)sulfonyl]oxy]-, methyl ester
CID 19372372
[4-(4-Octoxycarbonylphenyl)phenyl] 4-octan-2-yloxy-3-(trifluoromethyl)benzoate
CID 20660985
3-O-[4-[1,1,1,3,3,3-hexafluoro-2-(3,4,5-trimethylphenyl)propan-2-yl]-2,6-dimethylphenyl] 1-O-methyl benzene-1,3-dicarboxylate
CID 22898017
3-O-[4-[2-(3,4-dimethylphenyl)-1,1,1,3,3,3-hexafluoropropan-2-yl]-2-methylphenyl] 1-O-methyl benzene-1,3-dicarboxylate
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Frequently Asked Questions

What is the IUPAC name of methyl 3-(5,5-dimethylcyclopenten-1-yl)-4-(2-fluoro-5-methoxyphenyl)benzoate;methyl 3-(5,5-dimethylcyclopenten-1-yl)-4-(trifluoromethylsulfonyloxy)benzoate?
The IUPAC name of methyl 3-(5,5-dimethylcyclopenten-1-yl)-4-(2-fluoro-5-methoxyphenyl)benzoate;methyl 3-(5,5-dimethylcyclopenten-1-yl)-4-(trifluoromethylsulfonyloxy)benzoate (CID 159130564) is methyl 3-(5,5-dimethylcyclopenten-1-yl)-4-(2-fluoro-5-methoxyphenyl)benzoate;methyl 3-(5,5-dimethylcyclopenten-1-yl)-4-(trifluoromethylsulfonyloxy)benzoate.
What is the SMILES notation for methyl 3-(5,5-dimethylcyclopenten-1-yl)-4-(2-fluoro-5-methoxyphenyl)benzoate;methyl 3-(5,5-dimethylcyclopenten-1-yl)-4-(trifluoromethylsulfonyloxy)benzoate?
The canonical SMILES for methyl 3-(5,5-dimethylcyclopenten-1-yl)-4-(2-fluoro-5-methoxyphenyl)benzoate;methyl 3-(5,5-dimethylcyclopenten-1-yl)-4-(trifluoromethylsulfonyloxy)benzoate is COC(=O)c1ccc(-c2cc(OC)ccc2F)c(C2=CCCC2(C)C)c1.COC(=O)c1ccc(OS(=O)(=O)C(F)(F)F)c(C2=CCCC2(C)C)c1.
What is the InChIKey of methyl 3-(5,5-dimethylcyclopenten-1-yl)-4-(2-fluoro-5-methoxyphenyl)benzoate;methyl 3-(5,5-dimethylcyclopenten-1-yl)-4-(trifluoromethylsulfonyloxy)benzoate?
The InChIKey is KGVJZPQWCUPRBU-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H23FO3.C16H17F3O5S/c1-22(2)11-5-6-19(22)17-12-14(21(24)26-4)7-9-16(17)18-13-15(25-3)8-10-20(18)23;1-15(2)8-4-5-12(15)11-9-10(14(20)23-3)6-7-13(11)24-25(21,22)16(17,18)19/h6-10,12-13H,5,11H2,1-4H3;5-7,9H,4,8H2,1-3H3.
What are the key properties of methyl 3-(5,5-dimethylcyclopenten-1-yl)-4-(2-fluoro-5-methoxyphenyl)benzoate;methyl 3-(5,5-dimethylcyclopenten-1-yl)-4-(trifluoromethylsulfonyloxy)benzoate?
methyl 3-(5,5-dimethylcyclopenten-1-yl)-4-(2-fluoro-5-methoxyphenyl)benzoate;methyl 3-(5,5-dimethylcyclopenten-1-yl)-4-(trifluoromethylsulfonyloxy)benzoate has a molecular weight of 732.79 g/mol, XLogP of 9.40, 8 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-(5,5-dimethylcyclopenten-1-yl)-4-(2-fluoro-5-methoxyphenyl)benzoate;methyl 3-(5,5-dimethylcyclopenten-1-yl)-4-(trifluoromethylsulfonyloxy)benzoate is sourced from PubChem (CID 159130564), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).