1-butoxy-4-[2-cyclohex-3-en-1-yl-1-(4-ethylcyclohexyl)ethyl]-2-fluorobenzene

C26H39FO — CID 67831365

IUPAC1-butoxy-4-[2-cyclohex-3-en-1-yl-1-(4-ethylcyclohexyl)ethyl]-2-fluorobenzene
SMILESCCCCOc1ccc(C(CC2CC=CCC2)C2CCC(CC)CC2)cc1F
InChIInChI=1S/C26H39FO/c1-3-5-17-28-26-16-15-23(19-25(26)27)24(18-21-9-7-6-8-10-21)22-13-11-20(4-2)12-14-22/h6-7,15-16,19-22,24H,3-5,8-14,17-18H2,1-2H3
InChIKeyQAMVRECLMISCMP-UHFFFAOYSA-N
MW386.60 g/mol
LogP8.05
Rot. Bonds9

About 1-butoxy-4-[2-cyclohex-3-en-1-yl-1-(4-ethylcyclohexyl)ethyl]-2-fluorobenzene

1-butoxy-4-[2-cyclohex-3-en-1-yl-1-(4-ethylcyclohexyl)ethyl]-2-fluorobenzene (PubChem CID 67831365) has the molecular formula C26H39FO and a molecular weight of 386.60 g/mol. Its IUPAC name is 1-butoxy-4-[2-cyclohex-3-en-1-yl-1-(4-ethylcyclohexyl)ethyl]-2-fluorobenzene.

Molecular Properties

Compound Name1-butoxy-4-[2-cyclohex-3-en-1-yl-1-(4-ethylcyclohexyl)ethyl]-2-fluorobenzene
PubChem CID67831365
Molecular FormulaC26H39FO
Molecular Weight386.60 g/mol
Exact Mass386.30
IUPAC Name1-butoxy-4-[2-cyclohex-3-en-1-yl-1-(4-ethylcyclohexyl)ethyl]-2-fluorobenzene
SMILESCCCCOc1ccc(C(CC2CC=CCC2)C2CCC(CC)CC2)cc1F
InChIInChI=1S/C26H39FO/c1-3-5-17-28-26-16-15-23(19-25(26)27)24(18-21-9-7-6-8-10-21)22-13-11-20(4-2)12-14-22/h6-7,15-16,19-22,24H,3-5,8-14,17-18H2,1-2H3
InChIKeyQAMVRECLMISCMP-UHFFFAOYSA-N
XLogP8.05
TPSA9.23 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds9
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500386.60
LogP ≤ 58.05
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
4-[1-(4-butylcyclohexyl)-2-cyclohex-3-en-1-ylethyl]-2-fluoro-1-hexoxybenzene
CID 57254495
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-pentylcyclohexyl)ethyl]-4-hexoxybenzene
CID 57316702
1-[1-(4-butylcyclohexyl)-2-cyclohex-3-en-1-ylethyl]-4-fluorobenzene
CID 57094577
1-[2-cyclohex-3-en-1-yl-1-(4-propylcyclohexyl)ethyl]-4-fluorobenzene
CID 57119018
4-(4-ethylcyclohexyl)-2-fluoro-1-octoxybenzene
CID 57265159
1-(4-butoxy-3-fluorophenyl)ethanol
CID 91636248
2-fluoro-4-propan-2-yl-1-propoxybenzene
CID 67978486
1-(4-butoxy-3-fluorophenyl)-2,2-dichloroethanol
CID 164893100
1-butoxy-4-(4-butylcyclohexyl)-2-fluorobenzene
CID 57074379
1-ethoxy-4-[4-[1-(4-ethoxy-3-fluorophenyl)-2-fluoroethyl]cyclohexyl]-2,3-difluorobenzene
CID 66962516

Frequently Asked Questions

What is the IUPAC name of 1-butoxy-4-[2-cyclohex-3-en-1-yl-1-(4-ethylcyclohexyl)ethyl]-2-fluorobenzene?
The IUPAC name of 1-butoxy-4-[2-cyclohex-3-en-1-yl-1-(4-ethylcyclohexyl)ethyl]-2-fluorobenzene (CID 67831365) is 1-butoxy-4-[2-cyclohex-3-en-1-yl-1-(4-ethylcyclohexyl)ethyl]-2-fluorobenzene.
What is the SMILES notation for 1-butoxy-4-[2-cyclohex-3-en-1-yl-1-(4-ethylcyclohexyl)ethyl]-2-fluorobenzene?
The canonical SMILES for 1-butoxy-4-[2-cyclohex-3-en-1-yl-1-(4-ethylcyclohexyl)ethyl]-2-fluorobenzene is CCCCOc1ccc(C(CC2CC=CCC2)C2CCC(CC)CC2)cc1F.
What is the InChIKey of 1-butoxy-4-[2-cyclohex-3-en-1-yl-1-(4-ethylcyclohexyl)ethyl]-2-fluorobenzene?
The InChIKey is QAMVRECLMISCMP-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H39FO/c1-3-5-17-28-26-16-15-23(19-25(26)27)24(18-21-9-7-6-8-10-21)22-13-11-20(4-2)12-14-22/h6-7,15-16,19-22,24H,3-5,8-14,17-18H2,1-2H3.
What are the key properties of 1-butoxy-4-[2-cyclohex-3-en-1-yl-1-(4-ethylcyclohexyl)ethyl]-2-fluorobenzene?
1-butoxy-4-[2-cyclohex-3-en-1-yl-1-(4-ethylcyclohexyl)ethyl]-2-fluorobenzene has a molecular weight of 386.60 g/mol, XLogP of 8.05, 9 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1-butoxy-4-[2-cyclohex-3-en-1-yl-1-(4-ethylcyclohexyl)ethyl]-2-fluorobenzene is sourced from PubChem (CID 67831365), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).