1-[4-(4-fluorobut-1-enyl)cyclohexyl]-4-[4-(1-propoxyethyl)phenyl]benzene

C27H35FO — CID 67589857

IUPAC1-[4-(4-fluorobut-1-enyl)cyclohexyl]-4-[4-(1-propoxyethyl)phenyl]benzene
SMILESCCCOC(C)c1ccc(-c2ccc(C3CCC(C=CCCF)CC3)cc2)cc1
InChIInChI=1S/C27H35FO/c1-3-20-29-21(2)23-11-13-25(14-12-23)27-17-15-26(16-18-27)24-9-7-22(8-10-24)6-4-5-19-28/h4,6,11-18,21-22,24H,3,5,7-10,19-20H2,1-2H3
InChIKeyMCLLOTZAZFQPPK-UHFFFAOYSA-N
MW394.57 g/mol
LogP8.03
Rot. Bonds9

About 1-[4-(4-fluorobut-1-enyl)cyclohexyl]-4-[4-(1-propoxyethyl)phenyl]benzene

1-[4-(4-fluorobut-1-enyl)cyclohexyl]-4-[4-(1-propoxyethyl)phenyl]benzene (PubChem CID 67589857) has the molecular formula C27H35FO and a molecular weight of 394.57 g/mol. Its IUPAC name is 1-[4-(4-fluorobut-1-enyl)cyclohexyl]-4-[4-(1-propoxyethyl)phenyl]benzene.

Molecular Properties

Compound Name1-[4-(4-fluorobut-1-enyl)cyclohexyl]-4-[4-(1-propoxyethyl)phenyl]benzene
PubChem CID67589857
Molecular FormulaC27H35FO
Molecular Weight394.57 g/mol
Exact Mass394.27
IUPAC Name1-[4-(4-fluorobut-1-enyl)cyclohexyl]-4-[4-(1-propoxyethyl)phenyl]benzene
SMILESCCCOC(C)c1ccc(-c2ccc(C3CCC(C=CCCF)CC3)cc2)cc1
InChIInChI=1S/C27H35FO/c1-3-20-29-21(2)23-11-13-25(14-12-23)27-17-15-26(16-18-27)24-9-7-22(8-10-24)6-4-5-19-28/h4,6,11-18,21-22,24H,3,5,7-10,19-20H2,1-2H3
InChIKeyMCLLOTZAZFQPPK-UHFFFAOYSA-N
XLogP8.03
TPSA9.23 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds9
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500394.57
LogP ≤ 58.03
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-fluoro-4-[4-[4-(4-fluorobut-1-enyl)cyclohexyl]phenyl]benzene
CID 54322321
1-(fluoromethyl)-4-[4-[4-[(E)-5-fluoropent-1-enyl]cyclohexyl]phenyl]benzene
CID 19695361
1-chloro-4-[4-[4-(5-fluoropent-1-enyl)cyclohexyl]phenyl]benzene
CID 54385187
1-(4-pent-1-enylcyclohexyl)-4-(propoxymethyl)benzene
CID 54131029
4-[4-[(E)-pent-1-enyl]cyclohexyl]aniline
CID 18642462
1-[4-[(E)-pent-1-enyl]cyclohexyl]-4-(4-propylcyclohexyl)benzene
CID 19899800
1-butoxy-4-[4-[4-(2-fluoroethenyl)cyclohexyl]phenyl]benzene
CID 67859342
4-[4-(1-propoxyethyl)phenyl]phenol
CID 14533191
1-propoxy-4-[4-(1-propoxyethyl)phenyl]benzene
CID 139694252
1-(4-but-1-enylcyclohexyl)-4-methylbenzene
CID 123937808
4-(4-pent-1-enylcyclohexyl)benzoic acid
CID 54142034
1,2-difluoro-4-[4-[2-[4-[(E)-4-fluorobut-1-enyl]cyclohexyl]ethyl]cyclohexyl]benzene
CID 19695333

Frequently Asked Questions

What is the IUPAC name of 1-[4-(4-fluorobut-1-enyl)cyclohexyl]-4-[4-(1-propoxyethyl)phenyl]benzene?
The IUPAC name of 1-[4-(4-fluorobut-1-enyl)cyclohexyl]-4-[4-(1-propoxyethyl)phenyl]benzene (CID 67589857) is 1-[4-(4-fluorobut-1-enyl)cyclohexyl]-4-[4-(1-propoxyethyl)phenyl]benzene.
What is the SMILES notation for 1-[4-(4-fluorobut-1-enyl)cyclohexyl]-4-[4-(1-propoxyethyl)phenyl]benzene?
The canonical SMILES for 1-[4-(4-fluorobut-1-enyl)cyclohexyl]-4-[4-(1-propoxyethyl)phenyl]benzene is CCCOC(C)c1ccc(-c2ccc(C3CCC(C=CCCF)CC3)cc2)cc1.
What is the InChIKey of 1-[4-(4-fluorobut-1-enyl)cyclohexyl]-4-[4-(1-propoxyethyl)phenyl]benzene?
The InChIKey is MCLLOTZAZFQPPK-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H35FO/c1-3-20-29-21(2)23-11-13-25(14-12-23)27-17-15-26(16-18-27)24-9-7-22(8-10-24)6-4-5-19-28/h4,6,11-18,21-22,24H,3,5,7-10,19-20H2,1-2H3.
What are the key properties of 1-[4-(4-fluorobut-1-enyl)cyclohexyl]-4-[4-(1-propoxyethyl)phenyl]benzene?
1-[4-(4-fluorobut-1-enyl)cyclohexyl]-4-[4-(1-propoxyethyl)phenyl]benzene has a molecular weight of 394.57 g/mol, XLogP of 8.03, 9 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-(4-fluorobut-1-enyl)cyclohexyl]-4-[4-(1-propoxyethyl)phenyl]benzene is sourced from PubChem (CID 67589857), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).