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

C30H37F3O2 — CID 89429493

IUPAC1-[4-(4-but-3-enoxy-3-fluorophenyl)cyclohexyl]-4-(4-ethoxycyclohexyl)-2,3-difluorobenzene
SMILESC=CCCOc1ccc(C2CCC(c3ccc(C4CCC(OCC)CC4)c(F)c3F)CC2)cc1F
InChIInChI=1S/C30H37F3O2/c1-3-5-18-35-28-17-12-23(19-27(28)31)20-6-8-21(9-7-20)25-15-16-26(30(33)29(25)32)22-10-13-24(14-11-22)34-4-2/h3,12,15-17,19-22,24H,1,4-11,13-14,18H2,2H3
InChIKeyDGEANZBRJTZAIX-UHFFFAOYSA-N
MW486.62 g/mol
LogP8.56
Rot. Bonds9

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

1-[4-(4-but-3-enoxy-3-fluorophenyl)cyclohexyl]-4-(4-ethoxycyclohexyl)-2,3-difluorobenzene (PubChem CID 89429493) has the molecular formula C30H37F3O2 and a molecular weight of 486.62 g/mol. Its IUPAC name is 1-[4-(4-but-3-enoxy-3-fluorophenyl)cyclohexyl]-4-(4-ethoxycyclohexyl)-2,3-difluorobenzene.

Molecular Properties

Compound Name1-[4-(4-but-3-enoxy-3-fluorophenyl)cyclohexyl]-4-(4-ethoxycyclohexyl)-2,3-difluorobenzene
PubChem CID89429493
Molecular FormulaC30H37F3O2
Molecular Weight486.62 g/mol
Exact Mass486.27
IUPAC Name1-[4-(4-but-3-enoxy-3-fluorophenyl)cyclohexyl]-4-(4-ethoxycyclohexyl)-2,3-difluorobenzene
SMILESC=CCCOc1ccc(C2CCC(c3ccc(C4CCC(OCC)CC4)c(F)c3F)CC2)cc1F
InChIInChI=1S/C30H37F3O2/c1-3-5-18-35-28-17-12-23(19-27(28)31)20-6-8-21(9-7-20)25-15-16-26(30(33)29(25)32)22-10-13-24(14-11-22)34-4-2/h3,12,15-17,19-22,24H,1,4-11,13-14,18H2,2H3
InChIKeyDGEANZBRJTZAIX-UHFFFAOYSA-N
XLogP8.56
TPSA18.46 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds9
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500486.62
LogP ≤ 58.56
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'}

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Related Compounds

1-[[4-(4-but-3-enoxy-3-fluorophenyl)cyclohexyl]methoxy]-4-(4-butoxycyclohexyl)-2,3-difluorobenzene
CID 89430111
1-(4-ethoxycyclohexyl)-2,3-difluoro-4-[[4-(3-fluoro-4-prop-2-enoxyphenyl)cyclohexyl]methoxy]benzene
CID 89429785
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
(4-but-3-enoxy-3-fluorophenyl) 4-[4-(4-ethoxycyclohexyl)-2,3-difluorophenyl]benzoate
CID 89431105
1-but-3-enoxy-4-[[4-[4-(4-ethoxycyclohexyl)-2,3-difluorophenyl]phenyl]methoxy]-2,3-difluorobenzene
CID 89430565
1-(4-butoxycyclohexyl)-4-[(E)-2-[4-(4-butoxy-3-fluorophenyl)cyclohexyl]ethenyl]-2,3-difluorobenzene
CID 89429645
1-[4-[(4-but-3-enoxy-3-fluorophenyl)methoxy]cyclohexyl]-4-(4-butoxyphenyl)-2,3-difluorobenzene
CID 89430764
1-[4-[2-(4-but-3-enoxy-2-fluorophenyl)ethyl]cyclohexyl]-4-(4-ethoxycyclohexyl)-2,3-difluorobenzene
CID 89430258
4-[[4-(4-but-3-enoxy-2,3-difluorophenyl)cyclohexyl]methoxy]-3-fluorophenol
CID 147479456
1-[4-(4-ethoxy-3-fluorophenyl)cyclohexyl]-2,3-difluoro-4-(4-prop-1-enylcyclohexyl)benzene
CID 77469245
4-(4-ethenylcyclohexyl)-1-ethoxy-2-fluorobenzene
CID 71422813

Frequently Asked Questions

What is the IUPAC name of 1-[4-(4-but-3-enoxy-3-fluorophenyl)cyclohexyl]-4-(4-ethoxycyclohexyl)-2,3-difluorobenzene?
The IUPAC name of 1-[4-(4-but-3-enoxy-3-fluorophenyl)cyclohexyl]-4-(4-ethoxycyclohexyl)-2,3-difluorobenzene (CID 89429493) is 1-[4-(4-but-3-enoxy-3-fluorophenyl)cyclohexyl]-4-(4-ethoxycyclohexyl)-2,3-difluorobenzene.
What is the SMILES notation for 1-[4-(4-but-3-enoxy-3-fluorophenyl)cyclohexyl]-4-(4-ethoxycyclohexyl)-2,3-difluorobenzene?
The canonical SMILES for 1-[4-(4-but-3-enoxy-3-fluorophenyl)cyclohexyl]-4-(4-ethoxycyclohexyl)-2,3-difluorobenzene is C=CCCOc1ccc(C2CCC(c3ccc(C4CCC(OCC)CC4)c(F)c3F)CC2)cc1F.
What is the InChIKey of 1-[4-(4-but-3-enoxy-3-fluorophenyl)cyclohexyl]-4-(4-ethoxycyclohexyl)-2,3-difluorobenzene?
The InChIKey is DGEANZBRJTZAIX-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H37F3O2/c1-3-5-18-35-28-17-12-23(19-27(28)31)20-6-8-21(9-7-20)25-15-16-26(30(33)29(25)32)22-10-13-24(14-11-22)34-4-2/h3,12,15-17,19-22,24H,1,4-11,13-14,18H2,2H3.
What are the key properties of 1-[4-(4-but-3-enoxy-3-fluorophenyl)cyclohexyl]-4-(4-ethoxycyclohexyl)-2,3-difluorobenzene?
1-[4-(4-but-3-enoxy-3-fluorophenyl)cyclohexyl]-4-(4-ethoxycyclohexyl)-2,3-difluorobenzene has a molecular weight of 486.62 g/mol, XLogP of 8.56, 9 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-(4-but-3-enoxy-3-fluorophenyl)cyclohexyl]-4-(4-ethoxycyclohexyl)-2,3-difluorobenzene is sourced from PubChem (CID 89429493), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).