methyl 3-[(1R)-2,2-dimethylcyclopentyl]-4-(2-fluoro-5-methoxyphenyl)benzoate;methyl 3-[(1S)-2,2-dimethylcyclopentyl]-4-(2-fluoro-5-methoxyphenyl)benzoate;methyl 3-[(1S)-2,2-dimethylcyclopentyl]-4-(trifluoromethylperoxysulfanylmethyl)benzoate;methyl 3-[(1R)-2,2-dimethylcyclopentyl]-4-(trifluoromethylperoxysulfanyloxy)benzoate

C77H90F8O15S2 — CID 159556169

IUPACmethyl 3-[(1R)-2,2-dimethylcyclopentyl]-4-(2-fluoro-5-methoxyphenyl)benzoate;methyl 3-[(1S)-2,2-dimethylcyclopentyl]-4-(2-fluoro-5-methoxyphenyl)benzoate;methyl 3-[(1S)-2,2-dimethylcyclopentyl]-4-(trifluoromethylperoxysulfanylmethyl)benzoate;methyl 3-[(1R)-2,2-dimethylcyclopentyl]-4-(trifluoromethylperoxysulfanyloxy)benzoate
SMILESCOC(=O)c1ccc(-c2cc(OC)ccc2F)c([C@@H]2CCCC2(C)C)c1.COC(=O)c1ccc(-c2cc(OC)ccc2F)c([C@H]2CCCC2(C)C)c1.COC(=O)c1ccc(CSOOC(F)(F)F)c([C@H]2CCCC2(C)C)c1.COC(=O)c1ccc(OSOOC(F)(F)F)c([C@@H]2CCCC2(C)C)c1
InChIInChI=1S/2C22H25FO3.C17H21F3O4S.C16H19F3O5S/c2*1-22(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;1-16(2)8-4-5-14(16)13-9-11(15(21)22-3)6-7-12(13)10-25-24-23-17(18,19)20;1-15(2)8-4-5-12(15)11-9-10(14(20)21-3)6-7-13(11)22-25-24-23-16(17,18)19/h2*7-10,12-13,19H,5-6,11H2,1-4H3;6-7,9,14H,4-5,8,10H2,1-3H3;6-7,9,12H,4-5,8H2,1-3H3/t2*19-;14-;12-/m1010/s1
InChIKeyMGACMSOPZBPIJW-GIQYUFIWSA-N
MW1471.67 g/mol
LogP21.72
Rot. Bonds20

About methyl 3-[(1R)-2,2-dimethylcyclopentyl]-4-(2-fluoro-5-methoxyphenyl)benzoate;methyl 3-[(1S)-2,2-dimethylcyclopentyl]-4-(2-fluoro-5-methoxyphenyl)benzoate;methyl 3-[(1S)-2,2-dimethylcyclopentyl]-4-(trifluoromethylperoxysulfanylmethyl)benzoate;methyl 3-[(1R)-2,2-dimethylcyclopentyl]-4-(trifluoromethylperoxysulfanyloxy)benzoate

methyl 3-[(1R)-2,2-dimethylcyclopentyl]-4-(2-fluoro-5-methoxyphenyl)benzoate;methyl 3-[(1S)-2,2-dimethylcyclopentyl]-4-(2-fluoro-5-methoxyphenyl)benzoate;methyl 3-[(1S)-2,2-dimethylcyclopentyl]-4-(trifluoromethylperoxysulfanylmethyl)benzoate;methyl 3-[(1R)-2,2-dimethylcyclopentyl]-4-(trifluoromethylperoxysulfanyloxy)benzoate (PubChem CID 159556169) has the molecular formula C77H90F8O15S2 and a molecular weight of 1471.67 g/mol. Its IUPAC name is methyl 3-[(1R)-2,2-dimethylcyclopentyl]-4-(2-fluoro-5-methoxyphenyl)benzoate;methyl 3-[(1S)-2,2-dimethylcyclopentyl]-4-(2-fluoro-5-methoxyphenyl)benzoate;methyl 3-[(1S)-2,2-dimethylcyclopentyl]-4-(trifluoromethylperoxysulfanylmethyl)benzoate;methyl 3-[(1R)-2,2-dimethylcyclopentyl]-4-(trifluoromethylperoxysulfanyloxy)benzoate.

Molecular Properties

Compound Namemethyl 3-[(1R)-2,2-dimethylcyclopentyl]-4-(2-fluoro-5-methoxyphenyl)benzoate;methyl 3-[(1S)-2,2-dimethylcyclopentyl]-4-(2-fluoro-5-methoxyphenyl)benzoate;methyl 3-[(1S)-2,2-dimethylcyclopentyl]-4-(trifluoromethylperoxysulfanylmethyl)benzoate;methyl 3-[(1R)-2,2-dimethylcyclopentyl]-4-(trifluoromethylperoxysulfanyloxy)benzoate
PubChem CID159556169
Molecular FormulaC77H90F8O15S2
Molecular Weight1471.67 g/mol
Exact Mass1470.56
IUPAC Namemethyl 3-[(1R)-2,2-dimethylcyclopentyl]-4-(2-fluoro-5-methoxyphenyl)benzoate;methyl 3-[(1S)-2,2-dimethylcyclopentyl]-4-(2-fluoro-5-methoxyphenyl)benzoate;methyl 3-[(1S)-2,2-dimethylcyclopentyl]-4-(trifluoromethylperoxysulfanylmethyl)benzoate;methyl 3-[(1R)-2,2-dimethylcyclopentyl]-4-(trifluoromethylperoxysulfanyloxy)benzoate
SMILESCOC(=O)c1ccc(-c2cc(OC)ccc2F)c([C@@H]2CCCC2(C)C)c1.COC(=O)c1ccc(-c2cc(OC)ccc2F)c([C@H]2CCCC2(C)C)c1.COC(=O)c1ccc(CSOOC(F)(F)F)c([C@H]2CCCC2(C)C)c1.COC(=O)c1ccc(OSOOC(F)(F)F)c([C@@H]2CCCC2(C)C)c1
InChIInChI=1S/2C22H25FO3.C17H21F3O4S.C16H19F3O5S/c2*1-22(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;1-16(2)8-4-5-14(16)13-9-11(15(21)22-3)6-7-12(13)10-25-24-23-17(18,19)20;1-15(2)8-4-5-12(15)11-9-10(14(20)21-3)6-7-13(11)22-25-24-23-16(17,18)19/h2*7-10,12-13,19H,5-6,11H2,1-4H3;6-7,9,14H,4-5,8,10H2,1-3H3;6-7,9,12H,4-5,8H2,1-3H3/t2*19-;14-;12-/m1010/s1
InChIKeyMGACMSOPZBPIJW-GIQYUFIWSA-N
XLogP21.72
TPSA169.81 Ų
H-Bond Donors
H-Bond Acceptors17
Rotatable Bonds20
Heavy Atoms102
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001471.67
LogP ≤ 521.72
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1017

Computed Properties (RDKit)

Structural Alerts{'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'peroxide', 'substructure': 'N/A'}, {'alert_name': 'sulfur_oxygen_single_bond', 'substructure': 'N/A'}

Analyze methyl 3-[(1R)-2,2-dimethylcyclopentyl]-4-(2-fluoro-5-methoxyphenyl)benzoate;methyl 3-[(1S)-2,2-dimethylcyclopentyl]-4-(2-fluoro-5-methoxyphenyl)benzoate;methyl 3-[(1S)-2,2-dimethylcyclopentyl]-4-(trifluoromethylperoxysulfanylmethyl)benzoate;methyl 3-[(1R)-2,2-dimethylcyclopentyl]-4-(trifluoromethylperoxysulfanyloxy)benzoate with MolForge

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Related Compounds

7-[3,5-Bis(trifluoromethyl)phenyl]-2-(trifluoromethyl)-2,3-dihydroinden-1-one;2,6-dimethyl-7-phenyl-2,3-dihydroinden-1-one;4-methoxy-2-methyl-7-phenyl-2,3-dihydroinden-1-one;7-(4-methoxyphenyl)-2-(trifluoromethyl)-2,3-dihydroinden-1-one
CID 157154982
1,3-bis(3-methoxyphenyl)-2-propoxybenzene;1-cyclohexyl-4-propoxybenzene;1,3-diphenyl-2-propoxybenzene;4-methyltetracyclo[6.2.1.13,6.02,7]dodecane;1-methyl-1,2,3,4-tetrahydronaphthalene;2-phenylpropan-2-ylbenzene;1-phenyl-4-propoxybenzene;propoxybenzene;1-propoxynaphthalene;2-propoxynaphthalene;propyl benzoate;propyl 2-naphthalen-1-ylacetate;propyl 2-phenylacetate;O-propyl 2-phenylethanethioate;propylsulfanylbenzene;propyl 2,2,2-trifluoroacetate
CID 157315735
[3-[(1R)-2,2-dimethylcyclopentyl]-4-[2-fluoro-5-(trifluoromethoxy)phenyl]phenyl]methanol;[3-[(1S)-2,2-dimethylcyclopentyl]-4-[2-fluoro-5-(trifluoromethoxy)phenyl]phenyl]methanol;bis([3-(2,2-dimethylcyclopentyl)-4-[2-fluoro-5-(trifluoromethoxy)phenyl]phenyl]methanol);methyl 3-(5,5-dimethylcyclopenten-1-yl)-4-[2-fluoro-5-(trifluoromethoxy)phenyl]benzoate
CID 157331078
Methyl 3-tert-butyl-4-(3-methoxyphenyl)benzoate;methyl 3-tert-butyl-4-(trifluoromethylsulfonyloxy)benzoate
CID 157482622
methyl 3-[(1R)-2,2-dimethylcyclopentyl]-4-(2-fluoro-5-methoxyphenyl)benzoate;methyl 3-[(1S)-2,2-dimethylcyclopentyl]-4-(2-fluoro-5-methoxyphenyl)benzoate;methyl 3-[(1R)-2,2-dimethylcyclopentyl]-4-(trifluoromethylperoxysulfanyloxy)benzoate;methyl 3-[(1S)-2,2-dimethylcyclopentyl]-4-(trifluoromethylperoxysulfanyloxy)benzoate
CID 157582130
Methyl 4-[3-(difluoromethoxy)phenyl]-3-(2,2-dimethylcyclopentyl)benzoate;methyl 3-(2,2-dimethylcyclopentyl)-4-(trifluoromethylsulfonyloxy)benzoate
CID 157697701
Methyl 3-tert-butyl-4-(2-fluoro-5-methoxyphenyl)benzoate;methyl 3-tert-butyl-4-(trifluoromethylsulfonyloxy)benzoate
CID 157794579
Methyl 4-(2-fluoro-5-methoxyphenyl)-3-(2-methylpropyl)benzoate;methyl 3-(2-methylpropyl)-4-(trifluoromethylsulfonyloxy)benzoate
CID 157953250
methyl 5-[(1R)-2,2-dimethylcyclopentyl]-2-fluoro-4-hydroxybenzoate;methyl 5-[(1S)-2,2-dimethylcyclopentyl]-2-fluoro-4-hydroxybenzoate;methyl 5-[(1R)-2,2-dimethylcyclopentyl]-2-fluoro-4-(trifluoromethylperoxysulfanyloxy)benzoate;methyl 5-[(1S)-2,2-dimethylcyclopentyl]-2-fluoro-4-(trifluoromethylperoxysulfanyloxy)benzoate
CID 157953485
methyl 3-(3,6-dihydro-2H-pyran-4-yl)-4-(2-fluoro-5-methoxyphenyl)benzoate;methyl 3-(3,6-dihydro-2H-pyran-4-yl)-4-(trifluoromethylsulfonyloxy)benzoate
CID 158327583
[3-[(1R)-2,2-dimethylcyclopentyl]-4-(2-fluorophenyl)phenyl]methanol;[3-[(1S)-2,2-dimethylcyclopentyl]-4-(2-fluorophenyl)phenyl]methanol;bis([3-(2,2-dimethylcyclopentyl)-4-(2-fluorophenyl)phenyl]methanol);methyl 3-(5,5-dimethylcyclopenten-1-yl)-4-(trifluoromethylsulfonyloxy)benzoate
CID 159103000
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

Frequently Asked Questions

What is the IUPAC name of methyl 3-[(1R)-2,2-dimethylcyclopentyl]-4-(2-fluoro-5-methoxyphenyl)benzoate;methyl 3-[(1S)-2,2-dimethylcyclopentyl]-4-(2-fluoro-5-methoxyphenyl)benzoate;methyl 3-[(1S)-2,2-dimethylcyclopentyl]-4-(trifluoromethylperoxysulfanylmethyl)benzoate;methyl 3-[(1R)-2,2-dimethylcyclopentyl]-4-(trifluoromethylperoxysulfanyloxy)benzoate?
The IUPAC name of methyl 3-[(1R)-2,2-dimethylcyclopentyl]-4-(2-fluoro-5-methoxyphenyl)benzoate;methyl 3-[(1S)-2,2-dimethylcyclopentyl]-4-(2-fluoro-5-methoxyphenyl)benzoate;methyl 3-[(1S)-2,2-dimethylcyclopentyl]-4-(trifluoromethylperoxysulfanylmethyl)benzoate;methyl 3-[(1R)-2,2-dimethylcyclopentyl]-4-(trifluoromethylperoxysulfanyloxy)benzoate (CID 159556169) is methyl 3-[(1R)-2,2-dimethylcyclopentyl]-4-(2-fluoro-5-methoxyphenyl)benzoate;methyl 3-[(1S)-2,2-dimethylcyclopentyl]-4-(2-fluoro-5-methoxyphenyl)benzoate;methyl 3-[(1S)-2,2-dimethylcyclopentyl]-4-(trifluoromethylperoxysulfanylmethyl)benzoate;methyl 3-[(1R)-2,2-dimethylcyclopentyl]-4-(trifluoromethylperoxysulfanyloxy)benzoate.
What is the SMILES notation for methyl 3-[(1R)-2,2-dimethylcyclopentyl]-4-(2-fluoro-5-methoxyphenyl)benzoate;methyl 3-[(1S)-2,2-dimethylcyclopentyl]-4-(2-fluoro-5-methoxyphenyl)benzoate;methyl 3-[(1S)-2,2-dimethylcyclopentyl]-4-(trifluoromethylperoxysulfanylmethyl)benzoate;methyl 3-[(1R)-2,2-dimethylcyclopentyl]-4-(trifluoromethylperoxysulfanyloxy)benzoate?
The canonical SMILES for methyl 3-[(1R)-2,2-dimethylcyclopentyl]-4-(2-fluoro-5-methoxyphenyl)benzoate;methyl 3-[(1S)-2,2-dimethylcyclopentyl]-4-(2-fluoro-5-methoxyphenyl)benzoate;methyl 3-[(1S)-2,2-dimethylcyclopentyl]-4-(trifluoromethylperoxysulfanylmethyl)benzoate;methyl 3-[(1R)-2,2-dimethylcyclopentyl]-4-(trifluoromethylperoxysulfanyloxy)benzoate is COC(=O)c1ccc(-c2cc(OC)ccc2F)c([C@@H]2CCCC2(C)C)c1.COC(=O)c1ccc(-c2cc(OC)ccc2F)c([C@H]2CCCC2(C)C)c1.COC(=O)c1ccc(CSOOC(F)(F)F)c([C@H]2CCCC2(C)C)c1.COC(=O)c1ccc(OSOOC(F)(F)F)c([C@@H]2CCCC2(C)C)c1.
What is the InChIKey of methyl 3-[(1R)-2,2-dimethylcyclopentyl]-4-(2-fluoro-5-methoxyphenyl)benzoate;methyl 3-[(1S)-2,2-dimethylcyclopentyl]-4-(2-fluoro-5-methoxyphenyl)benzoate;methyl 3-[(1S)-2,2-dimethylcyclopentyl]-4-(trifluoromethylperoxysulfanylmethyl)benzoate;methyl 3-[(1R)-2,2-dimethylcyclopentyl]-4-(trifluoromethylperoxysulfanyloxy)benzoate?
The InChIKey is MGACMSOPZBPIJW-GIQYUFIWSA-N. The full InChI is InChI=1S/2C22H25FO3.C17H21F3O4S.C16H19F3O5S/c2*1-22(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;1-16(2)8-4-5-14(16)13-9-11(15(21)22-3)6-7-12(13)10-25-24-23-17(18,19)20;1-15(2)8-4-5-12(15)11-9-10(14(20)21-3)6-7-13(11)22-25-24-23-16(17,18)19/h2*7-10,12-13,19H,5-6,11H2,1-4H3;6-7,9,14H,4-5,8,10H2,1-3H3;6-7,9,12H,4-5,8H2,1-3H3/t2*19-;14-;12-/m1010/s1.
What are the key properties of methyl 3-[(1R)-2,2-dimethylcyclopentyl]-4-(2-fluoro-5-methoxyphenyl)benzoate;methyl 3-[(1S)-2,2-dimethylcyclopentyl]-4-(2-fluoro-5-methoxyphenyl)benzoate;methyl 3-[(1S)-2,2-dimethylcyclopentyl]-4-(trifluoromethylperoxysulfanylmethyl)benzoate;methyl 3-[(1R)-2,2-dimethylcyclopentyl]-4-(trifluoromethylperoxysulfanyloxy)benzoate?
methyl 3-[(1R)-2,2-dimethylcyclopentyl]-4-(2-fluoro-5-methoxyphenyl)benzoate;methyl 3-[(1S)-2,2-dimethylcyclopentyl]-4-(2-fluoro-5-methoxyphenyl)benzoate;methyl 3-[(1S)-2,2-dimethylcyclopentyl]-4-(trifluoromethylperoxysulfanylmethyl)benzoate;methyl 3-[(1R)-2,2-dimethylcyclopentyl]-4-(trifluoromethylperoxysulfanyloxy)benzoate has a molecular weight of 1471.67 g/mol, XLogP of 21.72, 20 rotatable bonds, 0 hydrogen bond donors, and 17 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-[(1R)-2,2-dimethylcyclopentyl]-4-(2-fluoro-5-methoxyphenyl)benzoate;methyl 3-[(1S)-2,2-dimethylcyclopentyl]-4-(2-fluoro-5-methoxyphenyl)benzoate;methyl 3-[(1S)-2,2-dimethylcyclopentyl]-4-(trifluoromethylperoxysulfanylmethyl)benzoate;methyl 3-[(1R)-2,2-dimethylcyclopentyl]-4-(trifluoromethylperoxysulfanyloxy)benzoate is sourced from PubChem (CID 159556169), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).