1-[2-(4-chlorocyclohexyl)ethynyl]-4-[2-(4-pent-1-en-3-ylcyclohexyl)ethyl]benzene

C27H37Cl — CID 70210099

IUPAC1-[2-(4-chlorocyclohexyl)ethynyl]-4-[2-(4-pent-1-en-3-ylcyclohexyl)ethyl]benzene
SMILESC=CC(CC)C1CCC(CCc2ccc(C#CC3CCC(Cl)CC3)cc2)CC1
InChIInChI=1S/C27H37Cl/c1-3-25(4-2)26-17-13-23(14-18-26)11-9-21-5-7-22(8-6-21)10-12-24-15-19-27(28)20-16-24/h3,5-8,23-27H,1,4,9,11,13-20H2,2H3
InChIKeyONEKHDSUZCECNJ-UHFFFAOYSA-N
MW397.05 g/mol
LogP7.79
Rot. Bonds6

About 1-[2-(4-chlorocyclohexyl)ethynyl]-4-[2-(4-pent-1-en-3-ylcyclohexyl)ethyl]benzene

1-[2-(4-chlorocyclohexyl)ethynyl]-4-[2-(4-pent-1-en-3-ylcyclohexyl)ethyl]benzene (PubChem CID 70210099) has the molecular formula C27H37Cl and a molecular weight of 397.05 g/mol. Its IUPAC name is 1-[2-(4-chlorocyclohexyl)ethynyl]-4-[2-(4-pent-1-en-3-ylcyclohexyl)ethyl]benzene.

Molecular Properties

Compound Name1-[2-(4-chlorocyclohexyl)ethynyl]-4-[2-(4-pent-1-en-3-ylcyclohexyl)ethyl]benzene
PubChem CID70210099
Molecular FormulaC27H37Cl
Molecular Weight397.05 g/mol
Exact Mass396.26
IUPAC Name1-[2-(4-chlorocyclohexyl)ethynyl]-4-[2-(4-pent-1-en-3-ylcyclohexyl)ethyl]benzene
SMILESC=CC(CC)C1CCC(CCc2ccc(C#CC3CCC(Cl)CC3)cc2)CC1
InChIInChI=1S/C27H37Cl/c1-3-25(4-2)26-17-13-23(14-18-26)11-9-21-5-7-22(8-6-21)10-12-24-15-19-27(28)20-16-24/h3,5-8,23-27H,1,4,9,11,13-20H2,2H3
InChIKeyONEKHDSUZCECNJ-UHFFFAOYSA-N
XLogP7.79
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500397.05
LogP ≤ 57.79
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 100

Computed Properties (RDKit)

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

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Related Compounds

2-[2-(4-ethylcyclohexyl)ethynyl]-1,3-difluoro-5-[2-(4-pent-1-en-3-ylcyclohexyl)ethyl]benzene
CID 70209618
1-[2-(4-but-3-enylcyclohexyl)ethyl]-4-[2-[4-(trifluoromethyl)cyclohexyl]ethynyl]benzene
CID 70209835
1-(4-pent-1-en-3-ylcyclohexyl)-4-[2-[4-(trifluoromethoxy)cyclohexyl]ethynyl]benzene
CID 70210612
1-[2-[4-(4-heptylcyclohexyl)cyclohexyl]ethynyl]-4-hexylbenzene
CID 19984313
1,4-bis[2-(4-pentylcyclohexyl)ethynyl]benzene
CID 19983762
1-ethenyl-4-[2-[4-[2-[4-[(E)-pent-3-enyl]cyclohexyl]ethyl]phenyl]ethynyl]benzene
CID 139787945
1-[2-(4-decylcyclohexyl)ethyl]-4-[2-(4-prop-2-enylphenyl)ethynyl]benzene
CID 139787890
1-pentyl-4-[(E)-6-(4-pentylcyclohexyl)hex-3-en-1,5-diynyl]benzene
CID 19424858
1-[2-[4-[2-(4-but-1-ynylcyclohexyl)ethyl]phenyl]ethynyl]-4-chloro-2-fluorobenzene
CID 139807519
pentakis(4-[2-(4-propylcyclohexyl)ethynyl]benzenethiol);pentahydrofluoride
CID 173376296
1-[(E)-but-1-enyl]-4-[2-(4-propylcyclohexyl)ethynyl]benzene
CID 139750856
1-[(E)-6-(4-ethylcyclohexyl)hex-3-en-1,5-diynyl]-4-propylbenzene
CID 19424964

Frequently Asked Questions

What is the IUPAC name of 1-[2-(4-chlorocyclohexyl)ethynyl]-4-[2-(4-pent-1-en-3-ylcyclohexyl)ethyl]benzene?
The IUPAC name of 1-[2-(4-chlorocyclohexyl)ethynyl]-4-[2-(4-pent-1-en-3-ylcyclohexyl)ethyl]benzene (CID 70210099) is 1-[2-(4-chlorocyclohexyl)ethynyl]-4-[2-(4-pent-1-en-3-ylcyclohexyl)ethyl]benzene.
What is the SMILES notation for 1-[2-(4-chlorocyclohexyl)ethynyl]-4-[2-(4-pent-1-en-3-ylcyclohexyl)ethyl]benzene?
The canonical SMILES for 1-[2-(4-chlorocyclohexyl)ethynyl]-4-[2-(4-pent-1-en-3-ylcyclohexyl)ethyl]benzene is C=CC(CC)C1CCC(CCc2ccc(C#CC3CCC(Cl)CC3)cc2)CC1.
What is the InChIKey of 1-[2-(4-chlorocyclohexyl)ethynyl]-4-[2-(4-pent-1-en-3-ylcyclohexyl)ethyl]benzene?
The InChIKey is ONEKHDSUZCECNJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H37Cl/c1-3-25(4-2)26-17-13-23(14-18-26)11-9-21-5-7-22(8-6-21)10-12-24-15-19-27(28)20-16-24/h3,5-8,23-27H,1,4,9,11,13-20H2,2H3.
What are the key properties of 1-[2-(4-chlorocyclohexyl)ethynyl]-4-[2-(4-pent-1-en-3-ylcyclohexyl)ethyl]benzene?
1-[2-(4-chlorocyclohexyl)ethynyl]-4-[2-(4-pent-1-en-3-ylcyclohexyl)ethyl]benzene has a molecular weight of 397.05 g/mol, XLogP of 7.79, 6 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-(4-chlorocyclohexyl)ethynyl]-4-[2-(4-pent-1-en-3-ylcyclohexyl)ethyl]benzene is sourced from PubChem (CID 70210099), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).