[2-fluoro-4-[2-(4-methylcyclohexyl)ethyl]phenyl] 4-methylcyclohexane-1-carboxylate

C23H33FO2 — CID 20726274

IUPAC[2-fluoro-4-[2-(4-methylcyclohexyl)ethyl]phenyl] 4-methylcyclohexane-1-carboxylate
SMILESCC1CCC(CCc2ccc(OC(=O)C3CCC(C)CC3)c(F)c2)CC1
InChIInChI=1S/C23H33FO2/c1-16-3-7-18(8-4-16)9-10-19-11-14-22(21(24)15-19)26-23(25)20-12-5-17(2)6-13-20/h11,14-18,20H,3-10,12-13H2,1-2H3
InChIKeyLSPPCIDTDSDUSG-UHFFFAOYSA-N
MW360.51 g/mol
LogP6.32
Rot. Bonds5

About [2-fluoro-4-[2-(4-methylcyclohexyl)ethyl]phenyl] 4-methylcyclohexane-1-carboxylate

[2-fluoro-4-[2-(4-methylcyclohexyl)ethyl]phenyl] 4-methylcyclohexane-1-carboxylate (PubChem CID 20726274) has the molecular formula C23H33FO2 and a molecular weight of 360.51 g/mol. Its IUPAC name is [2-fluoro-4-[2-(4-methylcyclohexyl)ethyl]phenyl] 4-methylcyclohexane-1-carboxylate.

Molecular Properties

Compound Name[2-fluoro-4-[2-(4-methylcyclohexyl)ethyl]phenyl] 4-methylcyclohexane-1-carboxylate
PubChem CID20726274
Molecular FormulaC23H33FO2
Molecular Weight360.51 g/mol
Exact Mass360.25
IUPAC Name[2-fluoro-4-[2-(4-methylcyclohexyl)ethyl]phenyl] 4-methylcyclohexane-1-carboxylate
SMILESCC1CCC(CCc2ccc(OC(=O)C3CCC(C)CC3)c(F)c2)CC1
InChIInChI=1S/C23H33FO2/c1-16-3-7-18(8-4-16)9-10-19-11-14-22(21(24)15-19)26-23(25)20-12-5-17(2)6-13-20/h11,14-18,20H,3-10,12-13H2,1-2H3
InChIKeyLSPPCIDTDSDUSG-UHFFFAOYSA-N
XLogP6.32
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500360.51
LogP ≤ 56.32
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

[4-[2-(4-butylcyclohexyl)ethyl]-2-fluorophenyl] 4-(4-propylcyclohexyl)cyclohexane-1-carboxylate
CID 54337985
[2-fluoro-4-[2-(4-fluorophenyl)ethyl]phenyl] 4-octylcyclohexane-1-carboxylate
CID 67940012
[2,3-difluoro-4-[2-(4-methylcyclohexyl)ethyl]phenyl] 4-cyclohexylcyclohexane-1-carboxylate
CID 134387369
[2-fluoro-4-[2-(4-methylcyclohexyl)ethyl]phenyl] 4-methylcyclohexane-1-carboxylate;[2-fluoro-4-[2-(4-methylcyclohexyl)ethyl]phenyl] 4-methylcyclohex-3-ene-1-carboxylate;[4-[2-(4-methylcyclohexyl)ethyl]phenyl] 4-methylcyclohexane-1-carboxylate;[4-[2-(4-methylcyclohexyl)ethyl]phenyl] 4-methylcyclohex-3-ene-1-carboxylate;[5-(4-methylphenyl)-2-pyridinyl] 4-methylcyclohexane-1-carboxylate;[5-(4-methylphenyl)-2-pyridinyl] 4-methylcyclohex-3-ene-1-carboxylate;[2-(4-methylphenyl)pyrimidin-5-yl] 4-methylcyclohexane-1-carboxylate;[2-(4-methylphenyl)pyrimidin-5-yl] 4-methylcyclohex-3-ene-1-carboxylate;[4-(5-methylpyrimidin-2-yl)phenyl] 4-methylcyclohexane-1-carboxylate;[4-(5-methylpyrimidin-2-yl)phenyl] 4-methylcyclohex-3-ene-1-carboxylate
CID 159983809
(2-fluoro-4-pentylphenyl) 4-(1,1,2,2,3,3,4,4,5,5,6,6,6-tridecafluorohexyl)cyclohexane-1-carboxylate
CID 18649979
[2-fluoro-4-[2-(4-pentylcyclohexyl)ethyl]phenyl] 4-(4-methylpent-3-enyl)cyclohex-3-ene-1-carboxylate
CID 22085471
(4-but-3-enyl-2-fluorophenyl) 4-(6-heptyl-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalen-2-yl)cyclohexane-1-carboxylate
CID 139867790
[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-fluoro-4-(5-methylpyrimidin-2-yl)phenyl] 4-methylcyclohexane-1-carboxylate
CID 20717074
[4-(difluoromethoxy)-3-fluorophenyl] 4-methylcyclohexane-1-carboxylate
CID 20591362
[2,3-difluoro-4-[(4-pentylcyclohexyl)methylsulfanyl]phenyl] 4-methylcyclohexane-1-carboxylate
CID 58299365

Frequently Asked Questions

What is the IUPAC name of [2-fluoro-4-[2-(4-methylcyclohexyl)ethyl]phenyl] 4-methylcyclohexane-1-carboxylate?
The IUPAC name of [2-fluoro-4-[2-(4-methylcyclohexyl)ethyl]phenyl] 4-methylcyclohexane-1-carboxylate (CID 20726274) is [2-fluoro-4-[2-(4-methylcyclohexyl)ethyl]phenyl] 4-methylcyclohexane-1-carboxylate.
What is the SMILES notation for [2-fluoro-4-[2-(4-methylcyclohexyl)ethyl]phenyl] 4-methylcyclohexane-1-carboxylate?
The canonical SMILES for [2-fluoro-4-[2-(4-methylcyclohexyl)ethyl]phenyl] 4-methylcyclohexane-1-carboxylate is CC1CCC(CCc2ccc(OC(=O)C3CCC(C)CC3)c(F)c2)CC1.
What is the InChIKey of [2-fluoro-4-[2-(4-methylcyclohexyl)ethyl]phenyl] 4-methylcyclohexane-1-carboxylate?
The InChIKey is LSPPCIDTDSDUSG-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H33FO2/c1-16-3-7-18(8-4-16)9-10-19-11-14-22(21(24)15-19)26-23(25)20-12-5-17(2)6-13-20/h11,14-18,20H,3-10,12-13H2,1-2H3.
What are the key properties of [2-fluoro-4-[2-(4-methylcyclohexyl)ethyl]phenyl] 4-methylcyclohexane-1-carboxylate?
[2-fluoro-4-[2-(4-methylcyclohexyl)ethyl]phenyl] 4-methylcyclohexane-1-carboxylate has a molecular weight of 360.51 g/mol, XLogP of 6.32, 5 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for [2-fluoro-4-[2-(4-methylcyclohexyl)ethyl]phenyl] 4-methylcyclohexane-1-carboxylate is sourced from PubChem (CID 20726274), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).