1-[4-[4-(4-butylphenyl)but-1-enyl]cyclohexyl]-4-ethoxy-2,3-difluorobenzene

C28H36F2O — CID 77417120

IUPAC1-[4-[4-(4-butylphenyl)but-1-enyl]cyclohexyl]-4-ethoxy-2,3-difluorobenzene
SMILESCCCCc1ccc(CCC=CC2CCC(c3ccc(OCC)c(F)c3F)CC2)cc1
InChIInChI=1S/C28H36F2O/c1-3-5-8-21-11-13-22(14-12-21)9-6-7-10-23-15-17-24(18-16-23)25-19-20-26(31-4-2)28(30)27(25)29/h7,10-14,19-20,23-24H,3-6,8-9,15-18H2,1-2H3
InChIKeyMIGFEGWLGFQBDH-UHFFFAOYSA-N
MW426.59 g/mol
LogP8.17
Rot. Bonds10

About 1-[4-[4-(4-butylphenyl)but-1-enyl]cyclohexyl]-4-ethoxy-2,3-difluorobenzene

1-[4-[4-(4-butylphenyl)but-1-enyl]cyclohexyl]-4-ethoxy-2,3-difluorobenzene (PubChem CID 77417120) has the molecular formula C28H36F2O and a molecular weight of 426.59 g/mol. Its IUPAC name is 1-[4-[4-(4-butylphenyl)but-1-enyl]cyclohexyl]-4-ethoxy-2,3-difluorobenzene.

Molecular Properties

Compound Name1-[4-[4-(4-butylphenyl)but-1-enyl]cyclohexyl]-4-ethoxy-2,3-difluorobenzene
PubChem CID77417120
Molecular FormulaC28H36F2O
Molecular Weight426.59 g/mol
Exact Mass426.27
IUPAC Name1-[4-[4-(4-butylphenyl)but-1-enyl]cyclohexyl]-4-ethoxy-2,3-difluorobenzene
SMILESCCCCc1ccc(CCC=CC2CCC(c3ccc(OCC)c(F)c3F)CC2)cc1
InChIInChI=1S/C28H36F2O/c1-3-5-8-21-11-13-22(14-12-21)9-6-7-10-23-15-17-24(18-16-23)25-19-20-26(31-4-2)28(30)27(25)29/h7,10-14,19-20,23-24H,3-6,8-9,15-18H2,1-2H3
InChIKeyMIGFEGWLGFQBDH-UHFFFAOYSA-N
XLogP8.17
TPSA9.23 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds10
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500426.59
LogP ≤ 58.17
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Related Compounds

1-[2,3-difluoro-4-[4-[4-(4-pentylphenyl)but-1-enyl]cyclohexyl]phenyl]-4-ethoxy-2,3-difluorobenzene
CID 77417365
1-ethoxy-4-[4-[4-(4-ethylphenyl)but-1-enyl]cyclohexyl]-2,3-difluorobenzene
CID 77417121
1-ethoxy-2,3-difluoro-4-[4-[4-[4-(4-propylphenyl)but-1-enyl]cyclohexyl]cyclohexyl]benzene
CID 77455324
1-ethoxy-2,3-difluoro-4-[4-[4-[4-(4-methylphenyl)but-1-enyl]cyclohexyl]cyclohexyl]benzene
CID 77417331
2,3-difluoro-1-propoxy-4-[4-[4-[4-(4-propylphenyl)phenyl]but-1-enyl]cyclohexyl]benzene
CID 77417265
1-ethoxy-2,3-difluoro-4-[4-[4-[(E)-pent-1-enyl]cyclohexyl]cyclohexyl]benzene
CID 20621688
2,3-difluoro-1-methoxy-4-[4-[4-[4-(4-propylphenyl)phenyl]but-1-enyl]cyclohexyl]benzene
CID 77417264
2,3-difluoro-1-methoxy-4-[4-[4-[4-(4-propylphenyl)but-1-enyl]cyclohexyl]cyclohexyl]benzene
CID 77417322
1-ethoxy-2,3-difluoro-4-[4-[4-[4-(4-pentylphenyl)cyclohexyl]but-3-enyl]phenyl]benzene
CID 77417289
1-but-3-enyl-4-[4-[4-(4-ethoxy-2,3-difluorophenyl)but-1-enyl]cyclohexyl]-2,3-difluorobenzene
CID 77417200
1-[4-[(E)-2-[4-(4-but-3-enylphenyl)cyclohexyl]ethenyl]cyclohexyl]-4-butoxy-2,3-difluorobenzene
CID 154607293
1-[2,3-difluoro-4-[4-[(Z)-12-fluorododec-1-enyl]cyclohexyl]phenyl]-4-ethoxy-2,3-difluorobenzene
CID 118316648

Frequently Asked Questions

What is the IUPAC name of 1-[4-[4-(4-butylphenyl)but-1-enyl]cyclohexyl]-4-ethoxy-2,3-difluorobenzene?
The IUPAC name of 1-[4-[4-(4-butylphenyl)but-1-enyl]cyclohexyl]-4-ethoxy-2,3-difluorobenzene (CID 77417120) is 1-[4-[4-(4-butylphenyl)but-1-enyl]cyclohexyl]-4-ethoxy-2,3-difluorobenzene.
What is the SMILES notation for 1-[4-[4-(4-butylphenyl)but-1-enyl]cyclohexyl]-4-ethoxy-2,3-difluorobenzene?
The canonical SMILES for 1-[4-[4-(4-butylphenyl)but-1-enyl]cyclohexyl]-4-ethoxy-2,3-difluorobenzene is CCCCc1ccc(CCC=CC2CCC(c3ccc(OCC)c(F)c3F)CC2)cc1.
What is the InChIKey of 1-[4-[4-(4-butylphenyl)but-1-enyl]cyclohexyl]-4-ethoxy-2,3-difluorobenzene?
The InChIKey is MIGFEGWLGFQBDH-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H36F2O/c1-3-5-8-21-11-13-22(14-12-21)9-6-7-10-23-15-17-24(18-16-23)25-19-20-26(31-4-2)28(30)27(25)29/h7,10-14,19-20,23-24H,3-6,8-9,15-18H2,1-2H3.
What are the key properties of 1-[4-[4-(4-butylphenyl)but-1-enyl]cyclohexyl]-4-ethoxy-2,3-difluorobenzene?
1-[4-[4-(4-butylphenyl)but-1-enyl]cyclohexyl]-4-ethoxy-2,3-difluorobenzene has a molecular weight of 426.59 g/mol, XLogP of 8.17, 10 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-[4-(4-butylphenyl)but-1-enyl]cyclohexyl]-4-ethoxy-2,3-difluorobenzene is sourced from PubChem (CID 77417120), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).