1-[4-[(2,3-difluoro-4-pentylphenyl)methoxy]cyclohexyl]-4-ethoxy-2,3-difluorobenzene

C26H32F4O2 — CID 58141762

IUPAC1-[4-[(2,3-difluoro-4-pentylphenyl)methoxy]cyclohexyl]-4-ethoxy-2,3-difluorobenzene
SMILESCCCCCc1ccc(COC2CCC(c3ccc(OCC)c(F)c3F)CC2)c(F)c1F
InChIInChI=1S/C26H32F4O2/c1-3-5-6-7-18-8-9-19(24(28)23(18)27)16-32-20-12-10-17(11-13-20)21-14-15-22(31-4-2)26(30)25(21)29/h8-9,14-15,17,20H,3-7,10-13,16H2,1-2H3
InChIKeyCUQCGTGDJSLKQG-UHFFFAOYSA-N
MW452.53 g/mol
LogP7.62
Rot. Bonds10

About 1-[4-[(2,3-difluoro-4-pentylphenyl)methoxy]cyclohexyl]-4-ethoxy-2,3-difluorobenzene

1-[4-[(2,3-difluoro-4-pentylphenyl)methoxy]cyclohexyl]-4-ethoxy-2,3-difluorobenzene (PubChem CID 58141762) has the molecular formula C26H32F4O2 and a molecular weight of 452.53 g/mol. Its IUPAC name is 1-[4-[(2,3-difluoro-4-pentylphenyl)methoxy]cyclohexyl]-4-ethoxy-2,3-difluorobenzene.

Molecular Properties

Compound Name1-[4-[(2,3-difluoro-4-pentylphenyl)methoxy]cyclohexyl]-4-ethoxy-2,3-difluorobenzene
PubChem CID58141762
Molecular FormulaC26H32F4O2
Molecular Weight452.53 g/mol
Exact Mass452.23
IUPAC Name1-[4-[(2,3-difluoro-4-pentylphenyl)methoxy]cyclohexyl]-4-ethoxy-2,3-difluorobenzene
SMILESCCCCCc1ccc(COC2CCC(c3ccc(OCC)c(F)c3F)CC2)c(F)c1F
InChIInChI=1S/C26H32F4O2/c1-3-5-6-7-18-8-9-19(24(28)23(18)27)16-32-20-12-10-17(11-13-20)21-14-15-22(31-4-2)26(30)25(21)29/h8-9,14-15,17,20H,3-7,10-13,16H2,1-2H3
InChIKeyCUQCGTGDJSLKQG-UHFFFAOYSA-N
XLogP7.62
TPSA18.46 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds10
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500452.53
LogP ≤ 57.62
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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Related Compounds

1-[2-(2,3-difluoro-4-pentoxyphenyl)ethyl]-4-[4-(4-ethoxy-2,3-difluorophenyl)cyclohexyl]-2,3-difluorobenzene
CID 122643372
4-[[4-[4-(4-ethoxy-2,3-difluorophenyl)-2,3-difluorophenyl]cyclohexyl]oxymethyl]-2,3-difluorophenol
CID 88857177
1-[2-[2,3-difluoro-4-(4-methylcyclohexyl)phenyl]ethyl]-4-ethoxy-2,3-difluorobenzene
CID 122484819
1-(4-butoxycyclohexyl)-4-[4-[(4-ethoxy-2,3-difluorophenyl)methoxy]phenyl]-2,3-difluorobenzene
CID 89430551
1-ethoxy-2,3-difluoro-4-[4-[(2-fluoro-4-propylphenyl)methoxy]cyclohexyl]benzene
CID 58141290
1-butyl-4-[4-[(2,3-difluoro-4-propylphenoxy)methyl]cyclohexyl]-2,3-difluorobenzene
CID 58141449
1-butoxy-4-[4-[2-[4-(4-butoxycyclohexyl)-2,3-difluorophenyl]ethyl]cyclohexyl]-2,3-difluorobenzene
CID 89429702
1-[(2,3-difluoro-4-hexoxyphenyl)methoxy]-4-[4-(2,3-difluoro-4-methylphenyl)cyclohexyl]-2,3-difluorobenzene
CID 88856456
1-[4-[[4-[4-(4-ethoxy-2,3-difluorophenyl)-2,3-difluorophenyl]cyclohexyl]oxymethyl]-2,3-difluorophenyl]propan-1-ol
CID 88857310
1-ethoxy-4-[4-(4-ethyl-2,3-difluorophenyl)cyclohexyl]-2,3-difluorobenzene
CID 58140713
1-but-3-enoxy-4-[4-[[4-(4-ethoxycyclohexyl)-2,3-difluorophenyl]methoxy]cyclohexyl]-2,3-difluorobenzene
CID 89429690
1-[4-[4-[2-[4-(2,3-difluoro-4-propylphenyl)cyclohexyl]ethyl]cyclohexyl]-2,3-difluorophenyl]-4-ethoxy-2,3-difluorobenzene
CID 58453624

Frequently Asked Questions

What is the IUPAC name of 1-[4-[(2,3-difluoro-4-pentylphenyl)methoxy]cyclohexyl]-4-ethoxy-2,3-difluorobenzene?
The IUPAC name of 1-[4-[(2,3-difluoro-4-pentylphenyl)methoxy]cyclohexyl]-4-ethoxy-2,3-difluorobenzene (CID 58141762) is 1-[4-[(2,3-difluoro-4-pentylphenyl)methoxy]cyclohexyl]-4-ethoxy-2,3-difluorobenzene.
What is the SMILES notation for 1-[4-[(2,3-difluoro-4-pentylphenyl)methoxy]cyclohexyl]-4-ethoxy-2,3-difluorobenzene?
The canonical SMILES for 1-[4-[(2,3-difluoro-4-pentylphenyl)methoxy]cyclohexyl]-4-ethoxy-2,3-difluorobenzene is CCCCCc1ccc(COC2CCC(c3ccc(OCC)c(F)c3F)CC2)c(F)c1F.
What is the InChIKey of 1-[4-[(2,3-difluoro-4-pentylphenyl)methoxy]cyclohexyl]-4-ethoxy-2,3-difluorobenzene?
The InChIKey is CUQCGTGDJSLKQG-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H32F4O2/c1-3-5-6-7-18-8-9-19(24(28)23(18)27)16-32-20-12-10-17(11-13-20)21-14-15-22(31-4-2)26(30)25(21)29/h8-9,14-15,17,20H,3-7,10-13,16H2,1-2H3.
What are the key properties of 1-[4-[(2,3-difluoro-4-pentylphenyl)methoxy]cyclohexyl]-4-ethoxy-2,3-difluorobenzene?
1-[4-[(2,3-difluoro-4-pentylphenyl)methoxy]cyclohexyl]-4-ethoxy-2,3-difluorobenzene has a molecular weight of 452.53 g/mol, XLogP of 7.62, 10 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-[(2,3-difluoro-4-pentylphenyl)methoxy]cyclohexyl]-4-ethoxy-2,3-difluorobenzene is sourced from PubChem (CID 58141762), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).