1-[4-[4-[(E)-4-fluorobut-3-enyl]cyclohexyl]cyclohexyl]-4-pentylbenzene

C27H41F — CID 19798733

IUPAC1-[4-[4-[(E)-4-fluorobut-3-enyl]cyclohexyl]cyclohexyl]-4-pentylbenzene
SMILESCCCCCc1ccc(C2CCC(C3CCC(CC/C=C/F)CC3)CC2)cc1
InChIInChI=1S/C27H41F/c1-2-3-4-7-22-9-13-24(14-10-22)26-17-19-27(20-18-26)25-15-11-23(12-16-25)8-5-6-21-28/h6,9-10,13-14,21,23,25-27H,2-5,7-8,11-12,15-20H2,1H3/b21-6+
InChIKeyPARJZAKGYVYWMF-AERZKKPOSA-N
MW384.62 g/mol
LogP8.76
Rot. Bonds9

About 1-[4-[4-[(E)-4-fluorobut-3-enyl]cyclohexyl]cyclohexyl]-4-pentylbenzene

1-[4-[4-[(E)-4-fluorobut-3-enyl]cyclohexyl]cyclohexyl]-4-pentylbenzene (PubChem CID 19798733) has the molecular formula C27H41F and a molecular weight of 384.62 g/mol. Its IUPAC name is 1-[4-[4-[(E)-4-fluorobut-3-enyl]cyclohexyl]cyclohexyl]-4-pentylbenzene.

Molecular Properties

Compound Name1-[4-[4-[(E)-4-fluorobut-3-enyl]cyclohexyl]cyclohexyl]-4-pentylbenzene
PubChem CID19798733
Molecular FormulaC27H41F
Molecular Weight384.62 g/mol
Exact Mass384.32
IUPAC Name1-[4-[4-[(E)-4-fluorobut-3-enyl]cyclohexyl]cyclohexyl]-4-pentylbenzene
SMILESCCCCCc1ccc(C2CCC(C3CCC(CC/C=C/F)CC3)CC2)cc1
InChIInChI=1S/C27H41F/c1-2-3-4-7-22-9-13-24(14-10-22)26-17-19-27(20-18-26)25-15-11-23(12-16-25)8-5-6-21-28/h6,9-10,13-14,21,23,25-27H,2-5,7-8,11-12,15-20H2,1H3/b21-6+
InChIKeyPARJZAKGYVYWMF-AERZKKPOSA-N
XLogP8.76
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds9
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500384.62
LogP ≤ 58.76
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 100

Computed Properties (RDKit)

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

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Related Compounds

1-[4-[(E)-4-fluorobut-3-enyl]cyclohexyl]-4-(4-pentylphenyl)benzene
CID 19798695
1-[4-(4-fluorobut-3-enyl)cyclohexyl]-4-propylbenzene
CID 54484505
1-[4-[(E)-3-fluoroprop-2-enyl]cyclohexyl]-4-(4-pentylphenyl)benzene
CID 67864648
5-[4-(4-heptylphenyl)cyclohexyl]pent-2-enenitrile
CID 54439791
1-nonyl-4-(4-propylcyclohexyl)benzene
CID 20683431
1-[4-[4-(3-fluoroprop-2-enyl)cyclohexyl]cyclohexyl]-4-propylbenzene
CID 57115523
1-[4-[4-(5-fluoropentyl)cyclohexyl]cyclohexyl]-4-(4-pentylphenyl)benzene
CID 21265277
1-[4-[4-(4-methylcyclohexyl)cyclohexyl]cyclohexyl]-4-pentylbenzene
CID 59931186
1-(3-fluoroprop-2-enyl)-4-(4-hexylcyclohexyl)benzene
CID 54219103
1-[4-[4-(4-fluorobut-3-enyl)cyclohexyl]cyclohexyl]-4-methoxybenzene
CID 57159621
1-pentyl-4-[4-(4-pentylcyclohexyl)phenyl]benzene
CID 15606766
1-(4-ethylcyclohexyl)-4-pentylbenzene
CID 20683439

Frequently Asked Questions

What is the IUPAC name of 1-[4-[4-[(E)-4-fluorobut-3-enyl]cyclohexyl]cyclohexyl]-4-pentylbenzene?
The IUPAC name of 1-[4-[4-[(E)-4-fluorobut-3-enyl]cyclohexyl]cyclohexyl]-4-pentylbenzene (CID 19798733) is 1-[4-[4-[(E)-4-fluorobut-3-enyl]cyclohexyl]cyclohexyl]-4-pentylbenzene.
What is the SMILES notation for 1-[4-[4-[(E)-4-fluorobut-3-enyl]cyclohexyl]cyclohexyl]-4-pentylbenzene?
The canonical SMILES for 1-[4-[4-[(E)-4-fluorobut-3-enyl]cyclohexyl]cyclohexyl]-4-pentylbenzene is CCCCCc1ccc(C2CCC(C3CCC(CC/C=C/F)CC3)CC2)cc1.
What is the InChIKey of 1-[4-[4-[(E)-4-fluorobut-3-enyl]cyclohexyl]cyclohexyl]-4-pentylbenzene?
The InChIKey is PARJZAKGYVYWMF-AERZKKPOSA-N. The full InChI is InChI=1S/C27H41F/c1-2-3-4-7-22-9-13-24(14-10-22)26-17-19-27(20-18-26)25-15-11-23(12-16-25)8-5-6-21-28/h6,9-10,13-14,21,23,25-27H,2-5,7-8,11-12,15-20H2,1H3/b21-6+.
What are the key properties of 1-[4-[4-[(E)-4-fluorobut-3-enyl]cyclohexyl]cyclohexyl]-4-pentylbenzene?
1-[4-[4-[(E)-4-fluorobut-3-enyl]cyclohexyl]cyclohexyl]-4-pentylbenzene has a molecular weight of 384.62 g/mol, XLogP of 8.76, 9 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-[4-[(E)-4-fluorobut-3-enyl]cyclohexyl]cyclohexyl]-4-pentylbenzene is sourced from PubChem (CID 19798733), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).