[2,3-difluoro-4-[2-(4-methylcyclohexyl)ethyl]phenyl] 4-cyclohexylcyclohexane-1-carboxylate

C28H40F2O2 — CID 134387369

IUPAC[2,3-difluoro-4-[2-(4-methylcyclohexyl)ethyl]phenyl] 4-cyclohexylcyclohexane-1-carboxylate
SMILESCC1CCC(CCc2ccc(OC(=O)C3CCC(C4CCCCC4)CC3)c(F)c2F)CC1
InChIInChI=1S/C28H40F2O2/c1-19-7-9-20(10-8-19)11-12-23-17-18-25(27(30)26(23)29)32-28(31)24-15-13-22(14-16-24)21-5-3-2-4-6-21/h17-22,24H,2-16H2,1H3
InChIKeyPBCDZWKUEZAEMM-UHFFFAOYSA-N
MW446.62 g/mol
LogP8.02
Rot. Bonds6

About [2,3-difluoro-4-[2-(4-methylcyclohexyl)ethyl]phenyl] 4-cyclohexylcyclohexane-1-carboxylate

[2,3-difluoro-4-[2-(4-methylcyclohexyl)ethyl]phenyl] 4-cyclohexylcyclohexane-1-carboxylate (PubChem CID 134387369) has the molecular formula C28H40F2O2 and a molecular weight of 446.62 g/mol. Its IUPAC name is [2,3-difluoro-4-[2-(4-methylcyclohexyl)ethyl]phenyl] 4-cyclohexylcyclohexane-1-carboxylate.

Molecular Properties

Compound Name[2,3-difluoro-4-[2-(4-methylcyclohexyl)ethyl]phenyl] 4-cyclohexylcyclohexane-1-carboxylate
PubChem CID134387369
Molecular FormulaC28H40F2O2
Molecular Weight446.62 g/mol
Exact Mass446.30
IUPAC Name[2,3-difluoro-4-[2-(4-methylcyclohexyl)ethyl]phenyl] 4-cyclohexylcyclohexane-1-carboxylate
SMILESCC1CCC(CCc2ccc(OC(=O)C3CCC(C4CCCCC4)CC3)c(F)c2F)CC1
InChIInChI=1S/C28H40F2O2/c1-19-7-9-20(10-8-19)11-12-23-17-18-25(27(30)26(23)29)32-28(31)24-15-13-22(14-16-24)21-5-3-2-4-6-21/h17-22,24H,2-16H2,1H3
InChIKeyPBCDZWKUEZAEMM-UHFFFAOYSA-N
XLogP8.02
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500446.62
LogP ≤ 58.02
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]-2,3-difluorophenyl] 4-(4-propylcyclohexyl)cyclohexane-1-carboxylate
CID 19776135
(2,3-difluoro-4-pentylphenyl) 4-octylcyclohexane-1-carboxylate
CID 19103628
(2,3-difluoro-4-methylsulfanylphenyl) 4-(4-propylcyclohexyl)cyclohexane-1-carboxylate
CID 58299358
1-[2-(4-cyclobutylcyclohexyl)ethyl]-4-ethoxy-2,3-difluorobenzene
CID 118119075
[2-fluoro-4-[2-(4-methylcyclohexyl)ethyl]phenyl] 4-methylcyclohexane-1-carboxylate
CID 20726274
(2,3-difluoro-4-methylphenyl) 4-cyclobutylcyclohexane-1-carboxylate
CID 118119078
[2,3-difluoro-4-[(4-methylcyclohexyl)methylsulfanyl]phenyl] cyclohexanecarboxylate
CID 143933236
1-[2-(4-cyclohexylcyclohexyl)ethyl]-2,3-difluoro-4-methylbenzene
CID 142376936
[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-[(E)-pent-3-enyl]phenyl] 4-(6-pentyl-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalen-2-yl)cyclohexane-1-carboxylate
CID 139867433
(4-cyano-2,3-difluorophenyl) 4-(4-butylcyclohexyl)cyclohexane-1-carboxylate
CID 23052130

Frequently Asked Questions

What is the IUPAC name of [2,3-difluoro-4-[2-(4-methylcyclohexyl)ethyl]phenyl] 4-cyclohexylcyclohexane-1-carboxylate?
The IUPAC name of [2,3-difluoro-4-[2-(4-methylcyclohexyl)ethyl]phenyl] 4-cyclohexylcyclohexane-1-carboxylate (CID 134387369) is [2,3-difluoro-4-[2-(4-methylcyclohexyl)ethyl]phenyl] 4-cyclohexylcyclohexane-1-carboxylate.
What is the SMILES notation for [2,3-difluoro-4-[2-(4-methylcyclohexyl)ethyl]phenyl] 4-cyclohexylcyclohexane-1-carboxylate?
The canonical SMILES for [2,3-difluoro-4-[2-(4-methylcyclohexyl)ethyl]phenyl] 4-cyclohexylcyclohexane-1-carboxylate is CC1CCC(CCc2ccc(OC(=O)C3CCC(C4CCCCC4)CC3)c(F)c2F)CC1.
What is the InChIKey of [2,3-difluoro-4-[2-(4-methylcyclohexyl)ethyl]phenyl] 4-cyclohexylcyclohexane-1-carboxylate?
The InChIKey is PBCDZWKUEZAEMM-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H40F2O2/c1-19-7-9-20(10-8-19)11-12-23-17-18-25(27(30)26(23)29)32-28(31)24-15-13-22(14-16-24)21-5-3-2-4-6-21/h17-22,24H,2-16H2,1H3.
What are the key properties of [2,3-difluoro-4-[2-(4-methylcyclohexyl)ethyl]phenyl] 4-cyclohexylcyclohexane-1-carboxylate?
[2,3-difluoro-4-[2-(4-methylcyclohexyl)ethyl]phenyl] 4-cyclohexylcyclohexane-1-carboxylate has a molecular weight of 446.62 g/mol, XLogP of 8.02, 6 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for [2,3-difluoro-4-[2-(4-methylcyclohexyl)ethyl]phenyl] 4-cyclohexylcyclohexane-1-carboxylate is sourced from PubChem (CID 134387369), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).