1-[[4-(4-ethoxy-2-fluorocyclohexyl)cyclohexyl]oxymethyl]-2,3-difluoro-4-(4-pentylcyclohexyl)cyclohexane

C32H55F3O2 — CID 90436919

IUPAC1-[[4-(4-ethoxy-2-fluorocyclohexyl)cyclohexyl]oxymethyl]-2,3-difluoro-4-(4-pentylcyclohexyl)cyclohexane
SMILESCCCCCC1CCC(C2CCC(COC3CCC(C4CCC(OCC)CC4F)CC3)C(F)C2F)CC1
InChIInChI=1S/C32H55F3O2/c1-3-5-6-7-22-8-10-24(11-9-22)29-18-14-25(31(34)32(29)35)21-37-26-15-12-23(13-16-26)28-19-17-27(36-4-2)20-30(28)33/h22-32H,3-21H2,1-2H3
InChIKeyWKVWHKVHVMYPCQ-UHFFFAOYSA-N
MW528.78 g/mol
LogP9.19
Rot. Bonds11

About 1-[[4-(4-ethoxy-2-fluorocyclohexyl)cyclohexyl]oxymethyl]-2,3-difluoro-4-(4-pentylcyclohexyl)cyclohexane

1-[[4-(4-ethoxy-2-fluorocyclohexyl)cyclohexyl]oxymethyl]-2,3-difluoro-4-(4-pentylcyclohexyl)cyclohexane (PubChem CID 90436919) has the molecular formula C32H55F3O2 and a molecular weight of 528.78 g/mol. Its IUPAC name is 1-[[4-(4-ethoxy-2-fluorocyclohexyl)cyclohexyl]oxymethyl]-2,3-difluoro-4-(4-pentylcyclohexyl)cyclohexane.

Molecular Properties

Compound Name1-[[4-(4-ethoxy-2-fluorocyclohexyl)cyclohexyl]oxymethyl]-2,3-difluoro-4-(4-pentylcyclohexyl)cyclohexane
PubChem CID90436919
Molecular FormulaC32H55F3O2
Molecular Weight528.78 g/mol
Exact Mass528.42
IUPAC Name1-[[4-(4-ethoxy-2-fluorocyclohexyl)cyclohexyl]oxymethyl]-2,3-difluoro-4-(4-pentylcyclohexyl)cyclohexane
SMILESCCCCCC1CCC(C2CCC(COC3CCC(C4CCC(OCC)CC4F)CC3)C(F)C2F)CC1
InChIInChI=1S/C32H55F3O2/c1-3-5-6-7-22-8-10-24(11-9-22)29-18-14-25(31(34)32(29)35)21-37-26-15-12-23(13-16-26)28-19-17-27(36-4-2)20-30(28)33/h22-32H,3-21H2,1-2H3
InChIKeyWKVWHKVHVMYPCQ-UHFFFAOYSA-N
XLogP9.19
TPSA18.46 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds11
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500528.78
LogP ≤ 59.19
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 1-[[4-(4-ethoxy-2-fluorocyclohexyl)cyclohexyl]oxymethyl]-2,3-difluoro-4-(4-pentylcyclohexyl)cyclohexane?
The IUPAC name of 1-[[4-(4-ethoxy-2-fluorocyclohexyl)cyclohexyl]oxymethyl]-2,3-difluoro-4-(4-pentylcyclohexyl)cyclohexane (CID 90436919) is 1-[[4-(4-ethoxy-2-fluorocyclohexyl)cyclohexyl]oxymethyl]-2,3-difluoro-4-(4-pentylcyclohexyl)cyclohexane.
What is the SMILES notation for 1-[[4-(4-ethoxy-2-fluorocyclohexyl)cyclohexyl]oxymethyl]-2,3-difluoro-4-(4-pentylcyclohexyl)cyclohexane?
The canonical SMILES for 1-[[4-(4-ethoxy-2-fluorocyclohexyl)cyclohexyl]oxymethyl]-2,3-difluoro-4-(4-pentylcyclohexyl)cyclohexane is CCCCCC1CCC(C2CCC(COC3CCC(C4CCC(OCC)CC4F)CC3)C(F)C2F)CC1.
What is the InChIKey of 1-[[4-(4-ethoxy-2-fluorocyclohexyl)cyclohexyl]oxymethyl]-2,3-difluoro-4-(4-pentylcyclohexyl)cyclohexane?
The InChIKey is WKVWHKVHVMYPCQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H55F3O2/c1-3-5-6-7-22-8-10-24(11-9-22)29-18-14-25(31(34)32(29)35)21-37-26-15-12-23(13-16-26)28-19-17-27(36-4-2)20-30(28)33/h22-32H,3-21H2,1-2H3.
What are the key properties of 1-[[4-(4-ethoxy-2-fluorocyclohexyl)cyclohexyl]oxymethyl]-2,3-difluoro-4-(4-pentylcyclohexyl)cyclohexane?
1-[[4-(4-ethoxy-2-fluorocyclohexyl)cyclohexyl]oxymethyl]-2,3-difluoro-4-(4-pentylcyclohexyl)cyclohexane has a molecular weight of 528.78 g/mol, XLogP of 9.19, 11 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[[4-(4-ethoxy-2-fluorocyclohexyl)cyclohexyl]oxymethyl]-2,3-difluoro-4-(4-pentylcyclohexyl)cyclohexane is sourced from PubChem (CID 90436919), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).