1-chloro-4-[4-[(E)-4-(4-pentylcyclohexyl)but-3-enyl]cyclohexyl]benzene

C27H41Cl — CID 139629437

IUPAC1-chloro-4-[4-[(E)-4-(4-pentylcyclohexyl)but-3-enyl]cyclohexyl]benzene
SMILESCCCCCC1CCC(/C=C/CCC2CCC(c3ccc(Cl)cc3)CC2)CC1
InChIInChI=1S/C27H41Cl/c1-2-3-4-7-22-10-12-23(13-11-22)8-5-6-9-24-14-16-25(17-15-24)26-18-20-27(28)21-19-26/h5,8,18-25H,2-4,6-7,9-17H2,1H3/b8-5+
InChIKeyQSVJWBYSUQWHQM-VMPITWQZSA-N
MW401.08 g/mol
LogP9.34
Rot. Bonds9

About 1-chloro-4-[4-[(E)-4-(4-pentylcyclohexyl)but-3-enyl]cyclohexyl]benzene

1-chloro-4-[4-[(E)-4-(4-pentylcyclohexyl)but-3-enyl]cyclohexyl]benzene (PubChem CID 139629437) has the molecular formula C27H41Cl and a molecular weight of 401.08 g/mol. Its IUPAC name is 1-chloro-4-[4-[(E)-4-(4-pentylcyclohexyl)but-3-enyl]cyclohexyl]benzene.

Molecular Properties

Compound Name1-chloro-4-[4-[(E)-4-(4-pentylcyclohexyl)but-3-enyl]cyclohexyl]benzene
PubChem CID139629437
Molecular FormulaC27H41Cl
Molecular Weight401.08 g/mol
Exact Mass400.29
IUPAC Name1-chloro-4-[4-[(E)-4-(4-pentylcyclohexyl)but-3-enyl]cyclohexyl]benzene
SMILESCCCCCC1CCC(/C=C/CCC2CCC(c3ccc(Cl)cc3)CC2)CC1
InChIInChI=1S/C27H41Cl/c1-2-3-4-7-22-10-12-23(13-11-22)8-5-6-9-24-14-16-25(17-15-24)26-18-20-27(28)21-19-26/h5,8,18-25H,2-4,6-7,9-17H2,1H3/b8-5+
InChIKeyQSVJWBYSUQWHQM-VMPITWQZSA-N
XLogP9.34
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds9
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500401.08
LogP ≤ 59.34
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 100

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

1-chloro-4-[4-[(E)-4-(4-methylcyclohexyl)but-1-enyl]cyclohexyl]benzene
CID 139629318
1-chloro-4-[4-[2-(4-pent-1-enylcyclohexyl)ethyl]cyclohexyl]benzene
CID 54039737
1-chloro-4-[(E)-4-(4-pentylcyclohexyl)but-3-enyl]benzene
CID 67787226
2-fluoro-4-[4-[(E)-4-(4-pentylcyclohexyl)but-1-enyl]cyclohexyl]-1-(trifluoromethyl)benzene
CID 139629397
1-(4-butylcyclohexyl)-4-chlorobenzene;1-chloro-4-(4-heptylcyclohexyl)benzene;1-chloro-4-(4-pentylcyclohexyl)benzene;1-chloro-4-(4-propylcyclohexyl)benzene
CID 160958151
1-[4-[(E)-pent-1-enyl]cyclohexyl]-4-(4-propylcyclohexyl)benzene
CID 19899800
2-fluoro-4-[4-[(E)-4-(4-pentylcyclohexyl)but-3-enyl]cyclohexyl]-1-(trifluoromethoxy)benzene
CID 139629293
1-chloro-4-[[4-(4-heptylcyclohexyl)phenyl]methyl]benzene
CID 139748650
4-[4-[(E)-4-(4-butylcyclohexyl)but-3-enyl]cyclohexyl]-2-fluoro-1-(trifluoromethyl)benzene
CID 139629362
1-[4-[(4-butylcyclohexyl)methyl]cyclohexyl]-4-chlorobenzene
CID 139724423
1-chloro-4-[3-(4-pentylcyclohexyl)prop-2-enoxy]benzene
CID 57271529
1,2-difluoro-4-[4-[2-(4-heptylcyclohexyl)ethenyl]cyclohexyl]benzene
CID 54184964

Frequently Asked Questions

What is the IUPAC name of 1-chloro-4-[4-[(E)-4-(4-pentylcyclohexyl)but-3-enyl]cyclohexyl]benzene?
The IUPAC name of 1-chloro-4-[4-[(E)-4-(4-pentylcyclohexyl)but-3-enyl]cyclohexyl]benzene (CID 139629437) is 1-chloro-4-[4-[(E)-4-(4-pentylcyclohexyl)but-3-enyl]cyclohexyl]benzene.
What is the SMILES notation for 1-chloro-4-[4-[(E)-4-(4-pentylcyclohexyl)but-3-enyl]cyclohexyl]benzene?
The canonical SMILES for 1-chloro-4-[4-[(E)-4-(4-pentylcyclohexyl)but-3-enyl]cyclohexyl]benzene is CCCCCC1CCC(/C=C/CCC2CCC(c3ccc(Cl)cc3)CC2)CC1.
What is the InChIKey of 1-chloro-4-[4-[(E)-4-(4-pentylcyclohexyl)but-3-enyl]cyclohexyl]benzene?
The InChIKey is QSVJWBYSUQWHQM-VMPITWQZSA-N. The full InChI is InChI=1S/C27H41Cl/c1-2-3-4-7-22-10-12-23(13-11-22)8-5-6-9-24-14-16-25(17-15-24)26-18-20-27(28)21-19-26/h5,8,18-25H,2-4,6-7,9-17H2,1H3/b8-5+.
What are the key properties of 1-chloro-4-[4-[(E)-4-(4-pentylcyclohexyl)but-3-enyl]cyclohexyl]benzene?
1-chloro-4-[4-[(E)-4-(4-pentylcyclohexyl)but-3-enyl]cyclohexyl]benzene has a molecular weight of 401.08 g/mol, XLogP of 9.34, 9 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for 1-chloro-4-[4-[(E)-4-(4-pentylcyclohexyl)but-3-enyl]cyclohexyl]benzene is sourced from PubChem (CID 139629437), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).