[2,3-difluoro-4-(4-methylcyclohexanecarbonyl)oxyphenyl] 2-fluorobenzene-4-ide-1-carboxylate;rubidium(1+)

C21H18F3O4Rb — CID 58058558

IUPAC[2,3-difluoro-4-(4-methylcyclohexanecarbonyl)oxyphenyl] 2-fluorobenzene-4-ide-1-carboxylate;rubidium(1+)
SMILESCC1CCC(C(=O)Oc2ccc(OC(=O)c3cc[c-]cc3F)c(F)c2F)CC1.[Rb+]
InChIInChI=1S/C21H18F3O4.Rb/c1-12-6-8-13(9-7-12)20(25)27-16-10-11-17(19(24)18(16)23)28-21(26)14-4-2-3-5-15(14)22;/h2,4-5,10-13H,6-9H2,1H3;/q-1;+1
InChIKeyBZKQYNPJRIFKQB-UHFFFAOYSA-N
MW476.83 g/mol
LogP1.86
Rot. Bonds4

About [2,3-difluoro-4-(4-methylcyclohexanecarbonyl)oxyphenyl] 2-fluorobenzene-4-ide-1-carboxylate;rubidium(1+)

[2,3-difluoro-4-(4-methylcyclohexanecarbonyl)oxyphenyl] 2-fluorobenzene-4-ide-1-carboxylate;rubidium(1+) (PubChem CID 58058558) has the molecular formula C21H18F3O4Rb and a molecular weight of 476.83 g/mol. Its IUPAC name is [2,3-difluoro-4-(4-methylcyclohexanecarbonyl)oxyphenyl] 2-fluorobenzene-4-ide-1-carboxylate;rubidium(1+).

Molecular Properties

Compound Name[2,3-difluoro-4-(4-methylcyclohexanecarbonyl)oxyphenyl] 2-fluorobenzene-4-ide-1-carboxylate;rubidium(1+)
PubChem CID58058558
Molecular FormulaC21H18F3O4Rb
Molecular Weight476.83 g/mol
Exact Mass476.03
IUPAC Name[2,3-difluoro-4-(4-methylcyclohexanecarbonyl)oxyphenyl] 2-fluorobenzene-4-ide-1-carboxylate;rubidium(1+)
SMILESCC1CCC(C(=O)Oc2ccc(OC(=O)c3cc[c-]cc3F)c(F)c2F)CC1.[Rb+]
InChIInChI=1S/C21H18F3O4.Rb/c1-12-6-8-13(9-7-12)20(25)27-16-10-11-17(19(24)18(16)23)28-21(26)14-4-2-3-5-15(14)22;/h2,4-5,10-13H,6-9H2,1H3;/q-1;+1
InChIKeyBZKQYNPJRIFKQB-UHFFFAOYSA-N
XLogP1.86
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500476.83
LogP ≤ 51.86
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Carbo_cation/anion', 'substructure': 'N/A'}, {'alert_name': 'phenol_ester', 'substructure': 'N/A'}

Analyze [2,3-difluoro-4-(4-methylcyclohexanecarbonyl)oxyphenyl] 2-fluorobenzene-4-ide-1-carboxylate;rubidium(1+) with MolForge

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Related Compounds

(2,3-difluoro-4-methylphenyl) 4-[(E)-2-(4-methylcyclohexyl)ethenyl]cyclohexane-1-carboxylate
CID 20705670
[2-fluoro-4-[2-(4-methylcyclohexyl)ethyl]phenyl] 4-methylcyclohexane-1-carboxylate
CID 20726274
(2,3-difluoro-4-methylphenyl) 4-iodocyclohexane-1-carboxylate
CID 118336803
(2,3-difluoro-4-methylphenyl) 4-methylcyclohexane-1-carboxylate;2-fluoro-4-(4-methylcyclohexyl)-1-[4-(4-methylcyclohexyl)phenyl]benzene
CID 91270931
(2,3-difluoro-4-methylphenyl) 4-cyclobutylcyclohexane-1-carboxylate
CID 118119078
[4-(4-decylcyclohexanecarbonyl)oxy-2,3-difluorophenyl] 4-decylcyclohexane-1-carboxylate
CID 19792982
[2,3-difluoro-4-(4-nonylcyclohexanecarbonyl)oxyphenyl] 4-nonylcyclohexane-1-carboxylate
CID 19793037
[2,3-difluoro-4-[2-(4-methylcyclohexyl)ethyl]phenyl] 4-cyclohexylcyclohexane-1-carboxylate
CID 134387369
[2,3-difluoro-4-[(4-methylcyclohexyl)methylsulfanyl]phenyl] cyclohexanecarboxylate
CID 143933236
[4-(4-butoxy-3-fluorophenyl)-2,3-difluorophenyl] 4-(4-methylcyclohexyl)cyclohexane-1-carboxylate
CID 143777057
1-ethyl-2,3-difluoro-4-[4-(4-methylcyclohexyl)cyclohexyl]benzene;(4-ethyl-2,3-difluorophenyl) 4-methylbenzoate;(4-ethyl-2,3-difluorophenyl) 4-methylcyclohexane-1-carboxylate
CID 91124048
ethane;[4-(4-methylcyclohexanecarbonyl)oxyphenyl] 4-methylcyclohexane-1-carboxylate
CID 90858255

Frequently Asked Questions

What is the IUPAC name of [2,3-difluoro-4-(4-methylcyclohexanecarbonyl)oxyphenyl] 2-fluorobenzene-4-ide-1-carboxylate;rubidium(1+)?
The IUPAC name of [2,3-difluoro-4-(4-methylcyclohexanecarbonyl)oxyphenyl] 2-fluorobenzene-4-ide-1-carboxylate;rubidium(1+) (CID 58058558) is [2,3-difluoro-4-(4-methylcyclohexanecarbonyl)oxyphenyl] 2-fluorobenzene-4-ide-1-carboxylate;rubidium(1+).
What is the SMILES notation for [2,3-difluoro-4-(4-methylcyclohexanecarbonyl)oxyphenyl] 2-fluorobenzene-4-ide-1-carboxylate;rubidium(1+)?
The canonical SMILES for [2,3-difluoro-4-(4-methylcyclohexanecarbonyl)oxyphenyl] 2-fluorobenzene-4-ide-1-carboxylate;rubidium(1+) is CC1CCC(C(=O)Oc2ccc(OC(=O)c3cc[c-]cc3F)c(F)c2F)CC1.[Rb+].
What is the InChIKey of [2,3-difluoro-4-(4-methylcyclohexanecarbonyl)oxyphenyl] 2-fluorobenzene-4-ide-1-carboxylate;rubidium(1+)?
The InChIKey is BZKQYNPJRIFKQB-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H18F3O4.Rb/c1-12-6-8-13(9-7-12)20(25)27-16-10-11-17(19(24)18(16)23)28-21(26)14-4-2-3-5-15(14)22;/h2,4-5,10-13H,6-9H2,1H3;/q-1;+1.
What are the key properties of [2,3-difluoro-4-(4-methylcyclohexanecarbonyl)oxyphenyl] 2-fluorobenzene-4-ide-1-carboxylate;rubidium(1+)?
[2,3-difluoro-4-(4-methylcyclohexanecarbonyl)oxyphenyl] 2-fluorobenzene-4-ide-1-carboxylate;rubidium(1+) has a molecular weight of 476.83 g/mol, XLogP of 1.86, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [2,3-difluoro-4-(4-methylcyclohexanecarbonyl)oxyphenyl] 2-fluorobenzene-4-ide-1-carboxylate;rubidium(1+) is sourced from PubChem (CID 58058558), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).