butyl (2R)-2-[4-(4-cyano-2-fluorophenoxy)phenoxy]propanoate;2-[2-chloro-4-methylsulfonyl-3-(oxolan-2-ylmethoxymethyl)benzoyl]cyclohexane-1,3-dione;2-[2-chloro-4-methylsulfonyl-3-(2,2,2-trifluoroethoxymethyl)benzoyl]cyclohexane-1,3-dione

C57H59Cl2F4NO17S2 — CID 87074097

IUPACbutyl (2R)-2-[4-(4-cyano-2-fluorophenoxy)phenoxy]propanoate;2-[2-chloro-4-methylsulfonyl-3-(oxolan-2-ylmethoxymethyl)benzoyl]cyclohexane-1,3-dione;2-[2-chloro-4-methylsulfonyl-3-(2,2,2-trifluoroethoxymethyl)benzoyl]cyclohexane-1,3-dione
SMILESCCCCOC(=O)[C@@H](C)Oc1ccc(Oc2ccc(C#N)cc2F)cc1.CS(=O)(=O)c1ccc(C(=O)C2C(=O)CCCC2=O)c(Cl)c1COCC(F)(F)F.CS(=O)(=O)c1ccc(C(=O)C2C(=O)CCCC2=O)c(Cl)c1COCC1CCCO1
InChIInChI=1S/C20H23ClO7S.C20H20FNO4.C17H16ClF3O6S/c1-29(25,26)17-8-7-13(20(24)18-15(22)5-2-6-16(18)23)19(21)14(17)11-27-10-12-4-3-9-28-12;1-3-4-11-24-20(23)14(2)25-16-6-8-17(9-7-16)26-19-10-5-15(13-22)12-18(19)21;1-28(25,26)13-6-5-9(15(18)10(13)7-27-8-17(19,20)21)16(24)14-11(22)3-2-4-12(14)23/h7-8,12,18H,2-6,9-11H2,1H3;5-10,12,14H,3-4,11H2,1-2H3;5-6,14H,2-4,7-8H2,1H3/t;14-;/m.1./s1
InChIKeyGKPVQJJCEPUVDW-ACDBXBHQSA-N
MW1241.12 g/mol
LogP10.10
Rot. Bonds21

About butyl (2R)-2-[4-(4-cyano-2-fluorophenoxy)phenoxy]propanoate;2-[2-chloro-4-methylsulfonyl-3-(oxolan-2-ylmethoxymethyl)benzoyl]cyclohexane-1,3-dione;2-[2-chloro-4-methylsulfonyl-3-(2,2,2-trifluoroethoxymethyl)benzoyl]cyclohexane-1,3-dione

butyl (2R)-2-[4-(4-cyano-2-fluorophenoxy)phenoxy]propanoate;2-[2-chloro-4-methylsulfonyl-3-(oxolan-2-ylmethoxymethyl)benzoyl]cyclohexane-1,3-dione;2-[2-chloro-4-methylsulfonyl-3-(2,2,2-trifluoroethoxymethyl)benzoyl]cyclohexane-1,3-dione (PubChem CID 87074097) has the molecular formula C57H59Cl2F4NO17S2 and a molecular weight of 1241.12 g/mol. Its IUPAC name is butyl (2R)-2-[4-(4-cyano-2-fluorophenoxy)phenoxy]propanoate;2-[2-chloro-4-methylsulfonyl-3-(oxolan-2-ylmethoxymethyl)benzoyl]cyclohexane-1,3-dione;2-[2-chloro-4-methylsulfonyl-3-(2,2,2-trifluoroethoxymethyl)benzoyl]cyclohexane-1,3-dione.

Molecular Properties

Compound Namebutyl (2R)-2-[4-(4-cyano-2-fluorophenoxy)phenoxy]propanoate;2-[2-chloro-4-methylsulfonyl-3-(oxolan-2-ylmethoxymethyl)benzoyl]cyclohexane-1,3-dione;2-[2-chloro-4-methylsulfonyl-3-(2,2,2-trifluoroethoxymethyl)benzoyl]cyclohexane-1,3-dione
PubChem CID87074097
Molecular FormulaC57H59Cl2F4NO17S2
Molecular Weight1241.12 g/mol
Exact Mass1239.25
IUPAC Namebutyl (2R)-2-[4-(4-cyano-2-fluorophenoxy)phenoxy]propanoate;2-[2-chloro-4-methylsulfonyl-3-(oxolan-2-ylmethoxymethyl)benzoyl]cyclohexane-1,3-dione;2-[2-chloro-4-methylsulfonyl-3-(2,2,2-trifluoroethoxymethyl)benzoyl]cyclohexane-1,3-dione
SMILESCCCCOC(=O)[C@@H](C)Oc1ccc(Oc2ccc(C#N)cc2F)cc1.CS(=O)(=O)c1ccc(C(=O)C2C(=O)CCCC2=O)c(Cl)c1COCC(F)(F)F.CS(=O)(=O)c1ccc(C(=O)C2C(=O)CCCC2=O)c(Cl)c1COCC1CCCO1
InChIInChI=1S/C20H23ClO7S.C20H20FNO4.C17H16ClF3O6S/c1-29(25,26)17-8-7-13(20(24)18-15(22)5-2-6-16(18)23)19(21)14(17)11-27-10-12-4-3-9-28-12;1-3-4-11-24-20(23)14(2)25-16-6-8-17(9-7-16)26-19-10-5-15(13-22)12-18(19)21;1-28(25,26)13-6-5-9(15(18)10(13)7-27-8-17(19,20)21)16(24)14-11(22)3-2-4-12(14)23/h7-8,12,18H,2-6,9-11H2,1H3;5-10,12,14H,3-4,11H2,1-2H3;5-6,14H,2-4,7-8H2,1H3/t;14-;/m.1./s1
InChIKeyGKPVQJJCEPUVDW-ACDBXBHQSA-N
XLogP10.10
TPSA266.94 Ų
H-Bond Donors
H-Bond Acceptors18
Rotatable Bonds21
Heavy Atoms83
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001241.12
LogP ≤ 510.10
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1018

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

Analyze butyl (2R)-2-[4-(4-cyano-2-fluorophenoxy)phenoxy]propanoate;2-[2-chloro-4-methylsulfonyl-3-(oxolan-2-ylmethoxymethyl)benzoyl]cyclohexane-1,3-dione;2-[2-chloro-4-methylsulfonyl-3-(2,2,2-trifluoroethoxymethyl)benzoyl]cyclohexane-1,3-dione with MolForge

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Frequently Asked Questions

What is the IUPAC name of butyl (2R)-2-[4-(4-cyano-2-fluorophenoxy)phenoxy]propanoate;2-[2-chloro-4-methylsulfonyl-3-(oxolan-2-ylmethoxymethyl)benzoyl]cyclohexane-1,3-dione;2-[2-chloro-4-methylsulfonyl-3-(2,2,2-trifluoroethoxymethyl)benzoyl]cyclohexane-1,3-dione?
The IUPAC name of butyl (2R)-2-[4-(4-cyano-2-fluorophenoxy)phenoxy]propanoate;2-[2-chloro-4-methylsulfonyl-3-(oxolan-2-ylmethoxymethyl)benzoyl]cyclohexane-1,3-dione;2-[2-chloro-4-methylsulfonyl-3-(2,2,2-trifluoroethoxymethyl)benzoyl]cyclohexane-1,3-dione (CID 87074097) is butyl (2R)-2-[4-(4-cyano-2-fluorophenoxy)phenoxy]propanoate;2-[2-chloro-4-methylsulfonyl-3-(oxolan-2-ylmethoxymethyl)benzoyl]cyclohexane-1,3-dione;2-[2-chloro-4-methylsulfonyl-3-(2,2,2-trifluoroethoxymethyl)benzoyl]cyclohexane-1,3-dione.
What is the SMILES notation for butyl (2R)-2-[4-(4-cyano-2-fluorophenoxy)phenoxy]propanoate;2-[2-chloro-4-methylsulfonyl-3-(oxolan-2-ylmethoxymethyl)benzoyl]cyclohexane-1,3-dione;2-[2-chloro-4-methylsulfonyl-3-(2,2,2-trifluoroethoxymethyl)benzoyl]cyclohexane-1,3-dione?
The canonical SMILES for butyl (2R)-2-[4-(4-cyano-2-fluorophenoxy)phenoxy]propanoate;2-[2-chloro-4-methylsulfonyl-3-(oxolan-2-ylmethoxymethyl)benzoyl]cyclohexane-1,3-dione;2-[2-chloro-4-methylsulfonyl-3-(2,2,2-trifluoroethoxymethyl)benzoyl]cyclohexane-1,3-dione is CCCCOC(=O)[C@@H](C)Oc1ccc(Oc2ccc(C#N)cc2F)cc1.CS(=O)(=O)c1ccc(C(=O)C2C(=O)CCCC2=O)c(Cl)c1COCC(F)(F)F.CS(=O)(=O)c1ccc(C(=O)C2C(=O)CCCC2=O)c(Cl)c1COCC1CCCO1.
What is the InChIKey of butyl (2R)-2-[4-(4-cyano-2-fluorophenoxy)phenoxy]propanoate;2-[2-chloro-4-methylsulfonyl-3-(oxolan-2-ylmethoxymethyl)benzoyl]cyclohexane-1,3-dione;2-[2-chloro-4-methylsulfonyl-3-(2,2,2-trifluoroethoxymethyl)benzoyl]cyclohexane-1,3-dione?
The InChIKey is GKPVQJJCEPUVDW-ACDBXBHQSA-N. The full InChI is InChI=1S/C20H23ClO7S.C20H20FNO4.C17H16ClF3O6S/c1-29(25,26)17-8-7-13(20(24)18-15(22)5-2-6-16(18)23)19(21)14(17)11-27-10-12-4-3-9-28-12;1-3-4-11-24-20(23)14(2)25-16-6-8-17(9-7-16)26-19-10-5-15(13-22)12-18(19)21;1-28(25,26)13-6-5-9(15(18)10(13)7-27-8-17(19,20)21)16(24)14-11(22)3-2-4-12(14)23/h7-8,12,18H,2-6,9-11H2,1H3;5-10,12,14H,3-4,11H2,1-2H3;5-6,14H,2-4,7-8H2,1H3/t;14-;/m.1./s1.
What are the key properties of butyl (2R)-2-[4-(4-cyano-2-fluorophenoxy)phenoxy]propanoate;2-[2-chloro-4-methylsulfonyl-3-(oxolan-2-ylmethoxymethyl)benzoyl]cyclohexane-1,3-dione;2-[2-chloro-4-methylsulfonyl-3-(2,2,2-trifluoroethoxymethyl)benzoyl]cyclohexane-1,3-dione?
butyl (2R)-2-[4-(4-cyano-2-fluorophenoxy)phenoxy]propanoate;2-[2-chloro-4-methylsulfonyl-3-(oxolan-2-ylmethoxymethyl)benzoyl]cyclohexane-1,3-dione;2-[2-chloro-4-methylsulfonyl-3-(2,2,2-trifluoroethoxymethyl)benzoyl]cyclohexane-1,3-dione has a molecular weight of 1241.12 g/mol, XLogP of 10.10, 21 rotatable bonds, 0 hydrogen bond donors, and 18 hydrogen bond acceptors.
Where does this data come from?
All data for butyl (2R)-2-[4-(4-cyano-2-fluorophenoxy)phenoxy]propanoate;2-[2-chloro-4-methylsulfonyl-3-(oxolan-2-ylmethoxymethyl)benzoyl]cyclohexane-1,3-dione;2-[2-chloro-4-methylsulfonyl-3-(2,2,2-trifluoroethoxymethyl)benzoyl]cyclohexane-1,3-dione is sourced from PubChem (CID 87074097), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).