1-butoxy-4-[4-[4-(4-ethenylcyclohexyl)but-3-enyl]cyclohexyl]-2,3-difluorobenzene

C28H40F2O — CID 58479557

IUPAC1-butoxy-4-[4-[4-(4-ethenylcyclohexyl)but-3-enyl]cyclohexyl]-2,3-difluorobenzene
SMILESC=CC1CCC(C=CCCC2CCC(c3ccc(OCCCC)c(F)c3F)CC2)CC1
InChIInChI=1S/C28H40F2O/c1-3-5-20-31-26-19-18-25(27(29)28(26)30)24-16-14-23(15-17-24)9-7-6-8-22-12-10-21(4-2)11-13-22/h4,6,8,18-19,21-24H,2-3,5,7,9-17,20H2,1H3
InChIKeyQNCXDKFVIIWNBO-UHFFFAOYSA-N
MW430.62 g/mol
LogP8.75
Rot. Bonds10

About 1-butoxy-4-[4-[4-(4-ethenylcyclohexyl)but-3-enyl]cyclohexyl]-2,3-difluorobenzene

1-butoxy-4-[4-[4-(4-ethenylcyclohexyl)but-3-enyl]cyclohexyl]-2,3-difluorobenzene (PubChem CID 58479557) has the molecular formula C28H40F2O and a molecular weight of 430.62 g/mol. Its IUPAC name is 1-butoxy-4-[4-[4-(4-ethenylcyclohexyl)but-3-enyl]cyclohexyl]-2,3-difluorobenzene.

Molecular Properties

Compound Name1-butoxy-4-[4-[4-(4-ethenylcyclohexyl)but-3-enyl]cyclohexyl]-2,3-difluorobenzene
PubChem CID58479557
Molecular FormulaC28H40F2O
Molecular Weight430.62 g/mol
Exact Mass430.30
IUPAC Name1-butoxy-4-[4-[4-(4-ethenylcyclohexyl)but-3-enyl]cyclohexyl]-2,3-difluorobenzene
SMILESC=CC1CCC(C=CCCC2CCC(c3ccc(OCCCC)c(F)c3F)CC2)CC1
InChIInChI=1S/C28H40F2O/c1-3-5-20-31-26-19-18-25(27(29)28(26)30)24-16-14-23(15-17-24)9-7-6-8-22-12-10-21(4-2)11-13-22/h4,6,8,18-19,21-24H,2-3,5,7,9-17,20H2,1H3
InChIKeyQNCXDKFVIIWNBO-UHFFFAOYSA-N
XLogP8.75
TPSA9.23 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds10
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500430.62
LogP ≤ 58.75
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

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-but-3-enoxy-4-[2,3-difluoro-4-[4-[(E)-4-(4-propylcyclohexyl)but-3-enyl]cyclohexyl]phenyl]-2,3-difluorobenzene
CID 118886202
1-ethoxy-2,3-difluoro-4-[4-[(E)-4-[4-(4-propylcyclohexyl)cyclohexyl]but-3-enyl]cyclohexyl]benzene
CID 118886124
1-(4-ethenylcyclohexyl)-2,3-difluoro-4-propoxybenzene
CID 20621743
1-butoxy-2,3-difluoro-4-[4-[2-(4-propylcyclohexyl)ethyl]cyclohexyl]benzene
CID 67895926
2,3-difluoro-1-pent-4-enoxy-4-[4-(4-propylcyclohexyl)cyclohexyl]benzene
CID 69030502
1-[4-[(E)-2-[4-(4-but-3-enylphenyl)cyclohexyl]ethenyl]cyclohexyl]-4-butoxy-2,3-difluorobenzene
CID 154607293
1-ethoxy-2,3-difluoro-4-[4-[4-[(E)-pent-1-enyl]cyclohexyl]cyclohexyl]benzene
CID 20621688
1-but-3-enoxy-2,3-difluoro-4-[4-(4-methylheptyl)cyclohexyl]benzene
CID 121336050
1-ethoxy-2,3-difluoro-4-[4-[(E)-pent-3-enyl]cyclohexyl]benzene;1-ethoxy-2,3-difluoro-4-(4-pentylcyclohexyl)benzene
CID 160550252
2,3-difluoro-1-octoxy-4-(4-octylcyclohexyl)benzene
CID 19103732
5-but-3-enyl-2-[4-(4-butoxy-2,3-difluorophenyl)cyclohexyl]oxane
CID 58021257
1-but-3-enoxy-4-[(E)-2-[4-[4-(4-butoxycyclohexyl)-2,3-difluorophenyl]cyclohexyl]ethenyl]-2,3-difluorobenzene
CID 89430679

Frequently Asked Questions

What is the IUPAC name of 1-butoxy-4-[4-[4-(4-ethenylcyclohexyl)but-3-enyl]cyclohexyl]-2,3-difluorobenzene?
The IUPAC name of 1-butoxy-4-[4-[4-(4-ethenylcyclohexyl)but-3-enyl]cyclohexyl]-2,3-difluorobenzene (CID 58479557) is 1-butoxy-4-[4-[4-(4-ethenylcyclohexyl)but-3-enyl]cyclohexyl]-2,3-difluorobenzene.
What is the SMILES notation for 1-butoxy-4-[4-[4-(4-ethenylcyclohexyl)but-3-enyl]cyclohexyl]-2,3-difluorobenzene?
The canonical SMILES for 1-butoxy-4-[4-[4-(4-ethenylcyclohexyl)but-3-enyl]cyclohexyl]-2,3-difluorobenzene is C=CC1CCC(C=CCCC2CCC(c3ccc(OCCCC)c(F)c3F)CC2)CC1.
What is the InChIKey of 1-butoxy-4-[4-[4-(4-ethenylcyclohexyl)but-3-enyl]cyclohexyl]-2,3-difluorobenzene?
The InChIKey is QNCXDKFVIIWNBO-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H40F2O/c1-3-5-20-31-26-19-18-25(27(29)28(26)30)24-16-14-23(15-17-24)9-7-6-8-22-12-10-21(4-2)11-13-22/h4,6,8,18-19,21-24H,2-3,5,7,9-17,20H2,1H3.
What are the key properties of 1-butoxy-4-[4-[4-(4-ethenylcyclohexyl)but-3-enyl]cyclohexyl]-2,3-difluorobenzene?
1-butoxy-4-[4-[4-(4-ethenylcyclohexyl)but-3-enyl]cyclohexyl]-2,3-difluorobenzene has a molecular weight of 430.62 g/mol, XLogP of 8.75, 10 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1-butoxy-4-[4-[4-(4-ethenylcyclohexyl)but-3-enyl]cyclohexyl]-2,3-difluorobenzene is sourced from PubChem (CID 58479557), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).