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

C26H32F2O — CID 77417121

IUPAC1-ethoxy-4-[4-[4-(4-ethylphenyl)but-1-enyl]cyclohexyl]-2,3-difluorobenzene
SMILESCCOc1ccc(C2CCC(C=CCCc3ccc(CC)cc3)CC2)c(F)c1F
InChIInChI=1S/C26H32F2O/c1-3-19-9-11-20(12-10-19)7-5-6-8-21-13-15-22(16-14-21)23-17-18-24(29-4-2)26(28)25(23)27/h6,8-12,17-18,21-22H,3-5,7,13-16H2,1-2H3
InChIKeyLGGUERYIGQMVIY-UHFFFAOYSA-N
MW398.54 g/mol
LogP7.39
Rot. Bonds8

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

1-ethoxy-4-[4-[4-(4-ethylphenyl)but-1-enyl]cyclohexyl]-2,3-difluorobenzene (PubChem CID 77417121) has the molecular formula C26H32F2O and a molecular weight of 398.54 g/mol. Its IUPAC name is 1-ethoxy-4-[4-[4-(4-ethylphenyl)but-1-enyl]cyclohexyl]-2,3-difluorobenzene.

Molecular Properties

Compound Name1-ethoxy-4-[4-[4-(4-ethylphenyl)but-1-enyl]cyclohexyl]-2,3-difluorobenzene
PubChem CID77417121
Molecular FormulaC26H32F2O
Molecular Weight398.54 g/mol
Exact Mass398.24
IUPAC Name1-ethoxy-4-[4-[4-(4-ethylphenyl)but-1-enyl]cyclohexyl]-2,3-difluorobenzene
SMILESCCOc1ccc(C2CCC(C=CCCc3ccc(CC)cc3)CC2)c(F)c1F
InChIInChI=1S/C26H32F2O/c1-3-19-9-11-20(12-10-19)7-5-6-8-21-13-15-22(16-14-21)23-17-18-24(29-4-2)26(28)25(23)27/h6,8-12,17-18,21-22H,3-5,7,13-16H2,1-2H3
InChIKeyLGGUERYIGQMVIY-UHFFFAOYSA-N
XLogP7.39
TPSA9.23 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds8
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500398.54
LogP ≤ 57.39
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-[4-[4-(4-butylphenyl)but-1-enyl]cyclohexyl]-4-ethoxy-2,3-difluorobenzene
CID 77417120
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
1-[2,3-difluoro-4-[4-[4-(4-pentylphenyl)but-1-enyl]cyclohexyl]phenyl]-4-ethoxy-2,3-difluorobenzene
CID 77417365
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
1-but-3-enyl-4-[4-[4-(4-ethoxy-2,3-difluorophenyl)but-1-enyl]cyclohexyl]-2,3-difluorobenzene
CID 77417200
2,3-difluoro-1-methoxy-4-[4-[4-[4-(4-propylphenyl)but-1-enyl]cyclohexyl]cyclohexyl]benzene
CID 77417322
1-[2,3-difluoro-4-[4-[(Z)-12-fluorododec-1-enyl]cyclohexyl]phenyl]-4-ethoxy-2,3-difluorobenzene
CID 118316648
1-[(E)-4-[4-(2,3-difluorophenyl)cyclohexyl]but-3-enyl]-4-ethoxy-2,3-difluorobenzene
CID 163654172
1-[2,3-difluoro-4-[4-(3-fluoroprop-1-enyl)cyclohexyl]phenyl]-4-ethoxy-2,3-difluorobenzene
CID 123960892

Frequently Asked Questions

What is the IUPAC name of 1-ethoxy-4-[4-[4-(4-ethylphenyl)but-1-enyl]cyclohexyl]-2,3-difluorobenzene?
The IUPAC name of 1-ethoxy-4-[4-[4-(4-ethylphenyl)but-1-enyl]cyclohexyl]-2,3-difluorobenzene (CID 77417121) is 1-ethoxy-4-[4-[4-(4-ethylphenyl)but-1-enyl]cyclohexyl]-2,3-difluorobenzene.
What is the SMILES notation for 1-ethoxy-4-[4-[4-(4-ethylphenyl)but-1-enyl]cyclohexyl]-2,3-difluorobenzene?
The canonical SMILES for 1-ethoxy-4-[4-[4-(4-ethylphenyl)but-1-enyl]cyclohexyl]-2,3-difluorobenzene is CCOc1ccc(C2CCC(C=CCCc3ccc(CC)cc3)CC2)c(F)c1F.
What is the InChIKey of 1-ethoxy-4-[4-[4-(4-ethylphenyl)but-1-enyl]cyclohexyl]-2,3-difluorobenzene?
The InChIKey is LGGUERYIGQMVIY-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H32F2O/c1-3-19-9-11-20(12-10-19)7-5-6-8-21-13-15-22(16-14-21)23-17-18-24(29-4-2)26(28)25(23)27/h6,8-12,17-18,21-22H,3-5,7,13-16H2,1-2H3.
What are the key properties of 1-ethoxy-4-[4-[4-(4-ethylphenyl)but-1-enyl]cyclohexyl]-2,3-difluorobenzene?
1-ethoxy-4-[4-[4-(4-ethylphenyl)but-1-enyl]cyclohexyl]-2,3-difluorobenzene has a molecular weight of 398.54 g/mol, XLogP of 7.39, 8 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1-ethoxy-4-[4-[4-(4-ethylphenyl)but-1-enyl]cyclohexyl]-2,3-difluorobenzene is sourced from PubChem (CID 77417121), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).