4-[1-(4-butylcyclohexyl)-2-cyclohex-3-en-1-ylethyl]-2-fluoro-1-hexoxybenzene

C30H47FO — CID 57254495

IUPAC4-[1-(4-butylcyclohexyl)-2-cyclohex-3-en-1-ylethyl]-2-fluoro-1-hexoxybenzene
SMILESCCCCCCOc1ccc(C(CC2CC=CCC2)C2CCC(CCCC)CC2)cc1F
InChIInChI=1S/C30H47FO/c1-3-5-7-11-21-32-30-20-19-27(23-29(30)31)28(22-25-13-9-8-10-14-25)26-17-15-24(16-18-26)12-6-4-2/h8-9,19-20,23-26,28H,3-7,10-18,21-22H2,1-2H3
InChIKeyPUSCJRBGZXWRMS-UHFFFAOYSA-N
MW442.70 g/mol
LogP9.61
Rot. Bonds13

About 4-[1-(4-butylcyclohexyl)-2-cyclohex-3-en-1-ylethyl]-2-fluoro-1-hexoxybenzene

4-[1-(4-butylcyclohexyl)-2-cyclohex-3-en-1-ylethyl]-2-fluoro-1-hexoxybenzene (PubChem CID 57254495) has the molecular formula C30H47FO and a molecular weight of 442.70 g/mol. Its IUPAC name is 4-[1-(4-butylcyclohexyl)-2-cyclohex-3-en-1-ylethyl]-2-fluoro-1-hexoxybenzene.

Molecular Properties

Compound Name4-[1-(4-butylcyclohexyl)-2-cyclohex-3-en-1-ylethyl]-2-fluoro-1-hexoxybenzene
PubChem CID57254495
Molecular FormulaC30H47FO
Molecular Weight442.70 g/mol
Exact Mass442.36
IUPAC Name4-[1-(4-butylcyclohexyl)-2-cyclohex-3-en-1-ylethyl]-2-fluoro-1-hexoxybenzene
SMILESCCCCCCOc1ccc(C(CC2CC=CCC2)C2CCC(CCCC)CC2)cc1F
InChIInChI=1S/C30H47FO/c1-3-5-7-11-21-32-30-20-19-27(23-29(30)31)28(22-25-13-9-8-10-14-25)26-17-15-24(16-18-26)12-6-4-2/h8-9,19-20,23-26,28H,3-7,10-18,21-22H2,1-2H3
InChIKeyPUSCJRBGZXWRMS-UHFFFAOYSA-N
XLogP9.61
TPSA9.23 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds13
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500442.70
LogP ≤ 59.61
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Related Compounds

4-[2-cyclohex-3-en-1-yl-1-(4-pentylcyclohexyl)ethyl]-2-fluoro-1-hexoxybenzene
CID 57279687
1-butoxy-4-[2-cyclohex-3-en-1-yl-1-(4-ethylcyclohexyl)ethyl]-2-fluorobenzene
CID 67831365
1-[2-cyclohex-3-en-1-yl-1-(4-pentylcyclohexyl)ethyl]-4-hexoxybenzene
CID 57316702
1-[1-(4-butylcyclohexyl)-2-cyclohex-3-en-1-ylethyl]-4-fluorobenzene
CID 57094577
4-[2-cyclohex-3-en-1-yl-1-(4-ethylcyclohexyl)ethyl]-2-fluoro-1-pentylbenzene
CID 57107062
1-[2-cyclohex-3-en-1-yl-1-(4-propylcyclohexyl)ethyl]-4-fluorobenzene
CID 57119018
1-[2-cyclohex-3-en-1-yl-1-(4-propylcyclohexyl)ethyl]-4-ethylbenzene
CID 56997239
1-dodecoxy-2-fluoro-4-(4-propylcyclohexyl)benzene
CID 57028175
1,2-difluoro-4-[1-(4-pentylcyclohexyl)but-3-enyl]benzene
CID 19767183
1-butoxy-4-(4-butylcyclohexyl)-2-fluorobenzene
CID 57074379
1-[(4-butylcyclohexyl)methoxy]-2,4-difluorobenzene
CID 67806514
2,3-difluoro-1-hexoxy-4-[(4-pentylcyclohexyl)methoxy]benzene
CID 19103474

Frequently Asked Questions

What is the IUPAC name of 4-[1-(4-butylcyclohexyl)-2-cyclohex-3-en-1-ylethyl]-2-fluoro-1-hexoxybenzene?
The IUPAC name of 4-[1-(4-butylcyclohexyl)-2-cyclohex-3-en-1-ylethyl]-2-fluoro-1-hexoxybenzene (CID 57254495) is 4-[1-(4-butylcyclohexyl)-2-cyclohex-3-en-1-ylethyl]-2-fluoro-1-hexoxybenzene.
What is the SMILES notation for 4-[1-(4-butylcyclohexyl)-2-cyclohex-3-en-1-ylethyl]-2-fluoro-1-hexoxybenzene?
The canonical SMILES for 4-[1-(4-butylcyclohexyl)-2-cyclohex-3-en-1-ylethyl]-2-fluoro-1-hexoxybenzene is CCCCCCOc1ccc(C(CC2CC=CCC2)C2CCC(CCCC)CC2)cc1F.
What is the InChIKey of 4-[1-(4-butylcyclohexyl)-2-cyclohex-3-en-1-ylethyl]-2-fluoro-1-hexoxybenzene?
The InChIKey is PUSCJRBGZXWRMS-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H47FO/c1-3-5-7-11-21-32-30-20-19-27(23-29(30)31)28(22-25-13-9-8-10-14-25)26-17-15-24(16-18-26)12-6-4-2/h8-9,19-20,23-26,28H,3-7,10-18,21-22H2,1-2H3.
What are the key properties of 4-[1-(4-butylcyclohexyl)-2-cyclohex-3-en-1-ylethyl]-2-fluoro-1-hexoxybenzene?
4-[1-(4-butylcyclohexyl)-2-cyclohex-3-en-1-ylethyl]-2-fluoro-1-hexoxybenzene has a molecular weight of 442.70 g/mol, XLogP of 9.61, 13 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[1-(4-butylcyclohexyl)-2-cyclohex-3-en-1-ylethyl]-2-fluoro-1-hexoxybenzene is sourced from PubChem (CID 57254495), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).