1-[4-[2-(4-but-3-enoxy-2-fluorophenyl)ethyl]cyclohexyl]-4-(4-ethoxycyclohexyl)-2,3-difluorobenzene

C32H41F3O2 — CID 89430258

IUPAC1-[4-[2-(4-but-3-enoxy-2-fluorophenyl)ethyl]cyclohexyl]-4-(4-ethoxycyclohexyl)-2,3-difluorobenzene
SMILESC=CCCOc1ccc(CCC2CCC(c3ccc(C4CCC(OCC)CC4)c(F)c3F)CC2)c(F)c1
InChIInChI=1S/C32H41F3O2/c1-3-5-20-37-27-17-14-25(30(33)21-27)11-8-22-6-9-23(10-7-22)28-18-19-29(32(35)31(28)34)24-12-15-26(16-13-24)36-4-2/h3,14,17-19,21-24,26H,1,4-13,15-16,20H2,2H3
InChIKeyICXULUVDWFZASU-UHFFFAOYSA-N
MW514.67 g/mol
LogP9.03
Rot. Bonds11

About 1-[4-[2-(4-but-3-enoxy-2-fluorophenyl)ethyl]cyclohexyl]-4-(4-ethoxycyclohexyl)-2,3-difluorobenzene

1-[4-[2-(4-but-3-enoxy-2-fluorophenyl)ethyl]cyclohexyl]-4-(4-ethoxycyclohexyl)-2,3-difluorobenzene (PubChem CID 89430258) has the molecular formula C32H41F3O2 and a molecular weight of 514.67 g/mol. Its IUPAC name is 1-[4-[2-(4-but-3-enoxy-2-fluorophenyl)ethyl]cyclohexyl]-4-(4-ethoxycyclohexyl)-2,3-difluorobenzene.

Molecular Properties

Compound Name1-[4-[2-(4-but-3-enoxy-2-fluorophenyl)ethyl]cyclohexyl]-4-(4-ethoxycyclohexyl)-2,3-difluorobenzene
PubChem CID89430258
Molecular FormulaC32H41F3O2
Molecular Weight514.67 g/mol
Exact Mass514.31
IUPAC Name1-[4-[2-(4-but-3-enoxy-2-fluorophenyl)ethyl]cyclohexyl]-4-(4-ethoxycyclohexyl)-2,3-difluorobenzene
SMILESC=CCCOc1ccc(CCC2CCC(c3ccc(C4CCC(OCC)CC4)c(F)c3F)CC2)c(F)c1
InChIInChI=1S/C32H41F3O2/c1-3-5-20-37-27-17-14-25(30(33)21-27)11-8-22-6-9-23(10-7-22)28-18-19-29(32(35)31(28)34)24-12-15-26(16-13-24)36-4-2/h3,14,17-19,21-24,26H,1,4-13,15-16,20H2,2H3
InChIKeyICXULUVDWFZASU-UHFFFAOYSA-N
XLogP9.03
TPSA18.46 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds11
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500514.67
LogP ≤ 59.03
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

Analyze 1-[4-[2-(4-but-3-enoxy-2-fluorophenyl)ethyl]cyclohexyl]-4-(4-ethoxycyclohexyl)-2,3-difluorobenzene with MolForge

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Related Compounds

1-[2-[4-(4-but-3-enoxy-2-fluorophenyl)cyclohexyl]ethyl]-4-(4-butoxycyclohexyl)-2,3-difluorobenzene
CID 89429790
1-but-3-enoxy-4-[4-[[4-(4-ethoxycyclohexyl)-2,3-difluorophenyl]methoxy]cyclohexyl]-2,3-difluorobenzene
CID 89429690
1-(4-butoxycyclohexyl)-2,3-difluoro-4-[4-[(3-fluoro-4-pent-4-enoxyphenoxy)methyl]cyclohexyl]benzene
CID 89430953
1-[4-(4-but-3-enoxy-3-fluorophenyl)cyclohexyl]-4-(4-ethoxycyclohexyl)-2,3-difluorobenzene
CID 89429493
1-[4-[(E)-2-(4-but-3-enoxy-2-fluorophenyl)ethenyl]cyclohexyl]-4-(4-butoxycyclohexyl)-2,3-difluorobenzene
CID 89430461
1-butoxy-4-[4-[2-[4-(4-butoxycyclohexyl)-2,3-difluorophenyl]ethyl]cyclohexyl]-2,3-difluorobenzene
CID 89429702
1-(4-butoxycyclohexyl)-4-[4-[(4-butoxy-2-fluorophenyl)methoxy]cyclohexyl]-2,3-difluorobenzene
CID 89430216
2,3-difluoro-1-[4-[2-(2-fluoro-4-methylphenyl)ethyl]cyclohexyl]-4-hexoxybenzene
CID 58141644
1-[4-[(4-but-3-enoxy-2-fluorophenoxy)methyl]cyclohexyl]-4-(4-ethoxyphenyl)-2,3-difluorobenzene
CID 89431099
1-but-3-enoxy-4-[[4-[4-(4-butoxyphenyl)-2,3-difluorophenyl]cyclohexyl]oxymethyl]-2,3-difluorobenzene
CID 89430912
1-[[4-(4-but-3-enoxy-3-fluorophenyl)cyclohexyl]methoxy]-4-(4-butoxycyclohexyl)-2,3-difluorobenzene
CID 89430111
1-[4-[(E)-2-(4-but-3-enoxy-2-fluorophenyl)ethenyl]phenyl]-4-(4-butoxycyclohexyl)-2,3-difluorobenzene
CID 89430495

Frequently Asked Questions

What is the IUPAC name of 1-[4-[2-(4-but-3-enoxy-2-fluorophenyl)ethyl]cyclohexyl]-4-(4-ethoxycyclohexyl)-2,3-difluorobenzene?
The IUPAC name of 1-[4-[2-(4-but-3-enoxy-2-fluorophenyl)ethyl]cyclohexyl]-4-(4-ethoxycyclohexyl)-2,3-difluorobenzene (CID 89430258) is 1-[4-[2-(4-but-3-enoxy-2-fluorophenyl)ethyl]cyclohexyl]-4-(4-ethoxycyclohexyl)-2,3-difluorobenzene.
What is the SMILES notation for 1-[4-[2-(4-but-3-enoxy-2-fluorophenyl)ethyl]cyclohexyl]-4-(4-ethoxycyclohexyl)-2,3-difluorobenzene?
The canonical SMILES for 1-[4-[2-(4-but-3-enoxy-2-fluorophenyl)ethyl]cyclohexyl]-4-(4-ethoxycyclohexyl)-2,3-difluorobenzene is C=CCCOc1ccc(CCC2CCC(c3ccc(C4CCC(OCC)CC4)c(F)c3F)CC2)c(F)c1.
What is the InChIKey of 1-[4-[2-(4-but-3-enoxy-2-fluorophenyl)ethyl]cyclohexyl]-4-(4-ethoxycyclohexyl)-2,3-difluorobenzene?
The InChIKey is ICXULUVDWFZASU-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H41F3O2/c1-3-5-20-37-27-17-14-25(30(33)21-27)11-8-22-6-9-23(10-7-22)28-18-19-29(32(35)31(28)34)24-12-15-26(16-13-24)36-4-2/h3,14,17-19,21-24,26H,1,4-13,15-16,20H2,2H3.
What are the key properties of 1-[4-[2-(4-but-3-enoxy-2-fluorophenyl)ethyl]cyclohexyl]-4-(4-ethoxycyclohexyl)-2,3-difluorobenzene?
1-[4-[2-(4-but-3-enoxy-2-fluorophenyl)ethyl]cyclohexyl]-4-(4-ethoxycyclohexyl)-2,3-difluorobenzene has a molecular weight of 514.67 g/mol, XLogP of 9.03, 11 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-[2-(4-but-3-enoxy-2-fluorophenyl)ethyl]cyclohexyl]-4-(4-ethoxycyclohexyl)-2,3-difluorobenzene is sourced from PubChem (CID 89430258), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).