1-[4-[2-[4-(3-fluoroprop-2-enyl)cyclohexyl]ethyl]cyclohexyl]-4-hexoxybenzene

C29H45FO — CID 54572382

IUPAC1-[4-[2-[4-(3-fluoroprop-2-enyl)cyclohexyl]ethyl]cyclohexyl]-4-hexoxybenzene
SMILESCCCCCCOc1ccc(C2CCC(CCC3CCC(CC=CF)CC3)CC2)cc1
InChIInChI=1S/C29H45FO/c1-2-3-4-5-23-31-29-20-18-28(19-21-29)27-16-14-26(15-17-27)13-12-25-10-8-24(9-11-25)7-6-22-30/h6,18-22,24-27H,2-5,7-17,23H2,1H3
InChIKeyZYFOKUZLCDYKPW-UHFFFAOYSA-N
MW428.68 g/mol
LogP9.38
Rot. Bonds12

About 1-[4-[2-[4-(3-fluoroprop-2-enyl)cyclohexyl]ethyl]cyclohexyl]-4-hexoxybenzene

1-[4-[2-[4-(3-fluoroprop-2-enyl)cyclohexyl]ethyl]cyclohexyl]-4-hexoxybenzene (PubChem CID 54572382) has the molecular formula C29H45FO and a molecular weight of 428.68 g/mol. Its IUPAC name is 1-[4-[2-[4-(3-fluoroprop-2-enyl)cyclohexyl]ethyl]cyclohexyl]-4-hexoxybenzene.

Molecular Properties

Compound Name1-[4-[2-[4-(3-fluoroprop-2-enyl)cyclohexyl]ethyl]cyclohexyl]-4-hexoxybenzene
PubChem CID54572382
Molecular FormulaC29H45FO
Molecular Weight428.68 g/mol
Exact Mass428.35
IUPAC Name1-[4-[2-[4-(3-fluoroprop-2-enyl)cyclohexyl]ethyl]cyclohexyl]-4-hexoxybenzene
SMILESCCCCCCOc1ccc(C2CCC(CCC3CCC(CC=CF)CC3)CC2)cc1
InChIInChI=1S/C29H45FO/c1-2-3-4-5-23-31-29-20-18-28(19-21-29)27-16-14-26(15-17-27)13-12-25-10-8-24(9-11-25)7-6-22-30/h6,18-22,24-27H,2-5,7-17,23H2,1H3
InChIKeyZYFOKUZLCDYKPW-UHFFFAOYSA-N
XLogP9.38
TPSA9.23 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds12
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500428.68
LogP ≤ 59.38
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

Analyze 1-[4-[2-[4-(3-fluoroprop-2-enyl)cyclohexyl]ethyl]cyclohexyl]-4-hexoxybenzene with MolForge

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Related Compounds

1-(4-pentylcyclohexyl)-4-[12-[4-(4-pentylcyclohexyl)phenoxy]dodecoxy]benzene
CID 59583298
1,4-bis[10-[4-(4-pentylcyclohexyl)phenoxy]decoxy]benzene
CID 102012139
1-dodecoxy-4-(4-pentylcyclohexyl)benzene
CID 59711339
1-(4-hexylcyclohexyl)-4-[3-(4-hexylcyclohexyl)propoxy]benzene
CID 19738763
1-[4-[(E)-4-fluorobut-3-enyl]cyclohexyl]-4-propoxybenzene
CID 19780975
1-[4-[2-(4-hexylcyclohexyl)ethyl]cyclohexyl]-4-[6-(4-methylphenoxy)hexoxy]benzene
CID 59265311
1-(4-heptylcyclohexyl)-4-(4-pentoxyphenyl)benzene
CID 20539032
1-(4-nonylcyclohexyl)-4-(4-pentoxyphenyl)benzene
CID 20539126
1-octoxy-4-[4-(4-octylcyclohexyl)phenyl]benzene
CID 20538876
1-(4-hexylcyclohexyl)-4-(4-octoxyphenyl)benzene
CID 20539136
9-[4-(4-pentylcyclohexyl)phenoxy]nonane-1-thiol
CID 102302760
1-butoxy-4-(4-prop-2-enylcyclohexyl)benzene
CID 20676986

Frequently Asked Questions

What is the IUPAC name of 1-[4-[2-[4-(3-fluoroprop-2-enyl)cyclohexyl]ethyl]cyclohexyl]-4-hexoxybenzene?
The IUPAC name of 1-[4-[2-[4-(3-fluoroprop-2-enyl)cyclohexyl]ethyl]cyclohexyl]-4-hexoxybenzene (CID 54572382) is 1-[4-[2-[4-(3-fluoroprop-2-enyl)cyclohexyl]ethyl]cyclohexyl]-4-hexoxybenzene.
What is the SMILES notation for 1-[4-[2-[4-(3-fluoroprop-2-enyl)cyclohexyl]ethyl]cyclohexyl]-4-hexoxybenzene?
The canonical SMILES for 1-[4-[2-[4-(3-fluoroprop-2-enyl)cyclohexyl]ethyl]cyclohexyl]-4-hexoxybenzene is CCCCCCOc1ccc(C2CCC(CCC3CCC(CC=CF)CC3)CC2)cc1.
What is the InChIKey of 1-[4-[2-[4-(3-fluoroprop-2-enyl)cyclohexyl]ethyl]cyclohexyl]-4-hexoxybenzene?
The InChIKey is ZYFOKUZLCDYKPW-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H45FO/c1-2-3-4-5-23-31-29-20-18-28(19-21-29)27-16-14-26(15-17-27)13-12-25-10-8-24(9-11-25)7-6-22-30/h6,18-22,24-27H,2-5,7-17,23H2,1H3.
What are the key properties of 1-[4-[2-[4-(3-fluoroprop-2-enyl)cyclohexyl]ethyl]cyclohexyl]-4-hexoxybenzene?
1-[4-[2-[4-(3-fluoroprop-2-enyl)cyclohexyl]ethyl]cyclohexyl]-4-hexoxybenzene has a molecular weight of 428.68 g/mol, XLogP of 9.38, 12 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-[2-[4-(3-fluoroprop-2-enyl)cyclohexyl]ethyl]cyclohexyl]-4-hexoxybenzene is sourced from PubChem (CID 54572382), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).