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

C24H26F4O — CID 163654172

IUPAC1-[(E)-4-[4-(2,3-difluorophenyl)cyclohexyl]but-3-enyl]-4-ethoxy-2,3-difluorobenzene
SMILESCCOc1ccc(CC/C=C/C2CCC(c3cccc(F)c3F)CC2)c(F)c1F
InChIInChI=1S/C24H26F4O/c1-2-29-21-15-14-18(22(26)24(21)28)7-4-3-6-16-10-12-17(13-11-16)19-8-5-9-20(25)23(19)27/h3,5-6,8-9,14-17H,2,4,7,10-13H2,1H3/b6-3+
InChIKeyIOTCUWSJQLIBLW-ZZXKWVIFSA-N
MW406.46 g/mol
LogP7.10
Rot. Bonds7

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

1-[(E)-4-[4-(2,3-difluorophenyl)cyclohexyl]but-3-enyl]-4-ethoxy-2,3-difluorobenzene (PubChem CID 163654172) has the molecular formula C24H26F4O and a molecular weight of 406.46 g/mol. Its IUPAC name is 1-[(E)-4-[4-(2,3-difluorophenyl)cyclohexyl]but-3-enyl]-4-ethoxy-2,3-difluorobenzene.

Molecular Properties

Compound Name1-[(E)-4-[4-(2,3-difluorophenyl)cyclohexyl]but-3-enyl]-4-ethoxy-2,3-difluorobenzene
PubChem CID163654172
Molecular FormulaC24H26F4O
Molecular Weight406.46 g/mol
Exact Mass406.19
IUPAC Name1-[(E)-4-[4-(2,3-difluorophenyl)cyclohexyl]but-3-enyl]-4-ethoxy-2,3-difluorobenzene
SMILESCCOc1ccc(CC/C=C/C2CCC(c3cccc(F)c3F)CC2)c(F)c1F
InChIInChI=1S/C24H26F4O/c1-2-29-21-15-14-18(22(26)24(21)28)7-4-3-6-16-10-12-17(13-11-16)19-8-5-9-20(25)23(19)27/h3,5-6,8-9,14-17H,2,4,7,10-13H2,1H3/b6-3+
InChIKeyIOTCUWSJQLIBLW-ZZXKWVIFSA-N
XLogP7.10
TPSA9.23 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500406.46
LogP ≤ 57.10
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

Analyze 1-[(E)-4-[4-(2,3-difluorophenyl)cyclohexyl]but-3-enyl]-4-ethoxy-2,3-difluorobenzene with MolForge

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Related Compounds

1-but-3-enyl-4-[4-[4-(4-ethoxy-2,3-difluorophenyl)but-1-enyl]cyclohexyl]-2,3-difluorobenzene
CID 77417200
1-ethoxy-4-[4-[4-(4-ethylphenyl)but-1-enyl]cyclohexyl]-2,3-difluorobenzene
CID 77417121
1-ethoxy-2,3-difluoro-4-[4-[4-[(E)-pent-1-enyl]cyclohexyl]cyclohexyl]benzene
CID 20621688
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-[(E)-4-(4-propylcyclohexyl)but-3-enyl]phenyl]-4-ethoxy-2,3-difluorobenzene
CID 118886065
1-[2-[4-[2,3-difluoro-4-(4-prop-1-enylcyclohexyl)phenyl]cyclohexyl]ethyl]-4-ethoxy-2,3-difluorobenzene
CID 77470994
1-(cyclobutylmethoxy)-4-[(E)-4-cyclopropylbut-3-enyl]-2,3-difluorobenzene
CID 153282251
1-[2,3-difluoro-4-[4-(3-fluoroprop-1-enyl)cyclohexyl]phenyl]-4-ethoxy-2,3-difluorobenzene
CID 123960892
1-[4-[4-[2-[4-[2,3-difluoro-4-[(E)-pent-3-enyl]phenyl]cyclohexyl]ethyl]cyclohexyl]cyclohexyl]-4-ethoxy-2,3-difluorobenzene
CID 58453729
1-ethoxy-2,3-difluoro-4-[2-[2-fluoro-4-[(E)-4-[4-[(E)-prop-1-enyl]cyclohexyl]but-3-enyl]phenyl]ethyl]benzene
CID 118886096

Frequently Asked Questions

What is the IUPAC name of 1-[(E)-4-[4-(2,3-difluorophenyl)cyclohexyl]but-3-enyl]-4-ethoxy-2,3-difluorobenzene?
The IUPAC name of 1-[(E)-4-[4-(2,3-difluorophenyl)cyclohexyl]but-3-enyl]-4-ethoxy-2,3-difluorobenzene (CID 163654172) is 1-[(E)-4-[4-(2,3-difluorophenyl)cyclohexyl]but-3-enyl]-4-ethoxy-2,3-difluorobenzene.
What is the SMILES notation for 1-[(E)-4-[4-(2,3-difluorophenyl)cyclohexyl]but-3-enyl]-4-ethoxy-2,3-difluorobenzene?
The canonical SMILES for 1-[(E)-4-[4-(2,3-difluorophenyl)cyclohexyl]but-3-enyl]-4-ethoxy-2,3-difluorobenzene is CCOc1ccc(CC/C=C/C2CCC(c3cccc(F)c3F)CC2)c(F)c1F.
What is the InChIKey of 1-[(E)-4-[4-(2,3-difluorophenyl)cyclohexyl]but-3-enyl]-4-ethoxy-2,3-difluorobenzene?
The InChIKey is IOTCUWSJQLIBLW-ZZXKWVIFSA-N. The full InChI is InChI=1S/C24H26F4O/c1-2-29-21-15-14-18(22(26)24(21)28)7-4-3-6-16-10-12-17(13-11-16)19-8-5-9-20(25)23(19)27/h3,5-6,8-9,14-17H,2,4,7,10-13H2,1H3/b6-3+.
What are the key properties of 1-[(E)-4-[4-(2,3-difluorophenyl)cyclohexyl]but-3-enyl]-4-ethoxy-2,3-difluorobenzene?
1-[(E)-4-[4-(2,3-difluorophenyl)cyclohexyl]but-3-enyl]-4-ethoxy-2,3-difluorobenzene has a molecular weight of 406.46 g/mol, XLogP of 7.10, 7 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(E)-4-[4-(2,3-difluorophenyl)cyclohexyl]but-3-enyl]-4-ethoxy-2,3-difluorobenzene is sourced from PubChem (CID 163654172), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).