4-[2-[4-(4-butylphenyl)cyclohexyl]ethynyl]-2-chloro-1-propylbenzene

C27H33Cl — CID 19983677

IUPAC4-[2-[4-(4-butylphenyl)cyclohexyl]ethynyl]-2-chloro-1-propylbenzene
SMILESCCCCc1ccc(C2CCC(C#Cc3ccc(CCC)c(Cl)c3)CC2)cc1
InChIInChI=1S/C27H33Cl/c1-3-5-7-21-10-15-24(16-11-21)25-17-12-22(13-18-25)8-9-23-14-19-26(6-4-2)27(28)20-23/h10-11,14-16,19-20,22,25H,3-7,12-13,17-18H2,1-2H3
InChIKeyIBLNGFPDGFJVMV-UHFFFAOYSA-N
MW393.01 g/mol
LogP7.96
Rot. Bonds6

About 4-[2-[4-(4-butylphenyl)cyclohexyl]ethynyl]-2-chloro-1-propylbenzene

4-[2-[4-(4-butylphenyl)cyclohexyl]ethynyl]-2-chloro-1-propylbenzene (PubChem CID 19983677) has the molecular formula C27H33Cl and a molecular weight of 393.01 g/mol. Its IUPAC name is 4-[2-[4-(4-butylphenyl)cyclohexyl]ethynyl]-2-chloro-1-propylbenzene.

Molecular Properties

Compound Name4-[2-[4-(4-butylphenyl)cyclohexyl]ethynyl]-2-chloro-1-propylbenzene
PubChem CID19983677
Molecular FormulaC27H33Cl
Molecular Weight393.01 g/mol
Exact Mass392.23
IUPAC Name4-[2-[4-(4-butylphenyl)cyclohexyl]ethynyl]-2-chloro-1-propylbenzene
SMILESCCCCc1ccc(C2CCC(C#Cc3ccc(CCC)c(Cl)c3)CC2)cc1
InChIInChI=1S/C27H33Cl/c1-3-5-7-21-10-15-24(16-11-21)25-17-12-22(13-18-25)8-9-23-14-19-26(6-4-2)27(28)20-23/h10-11,14-16,19-20,22,25H,3-7,12-13,17-18H2,1-2H3
InChIKeyIBLNGFPDGFJVMV-UHFFFAOYSA-N
XLogP7.96
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500393.01
LogP ≤ 57.96
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 100

Computed Properties (RDKit)

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

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Related Compounds

1-butyl-2-chloro-4-[2-[4-(4-heptylphenyl)cyclohexyl]ethynyl]benzene
CID 19985011
1-butyl-4-[2-[4-(4-butylphenyl)cyclohexyl]ethynyl]benzene
CID 19983873
1-butyl-4-[4-[2-(4-propylphenyl)ethynyl]cyclohexyl]benzene;1-heptyl-4-[4-[2-(4-propylphenyl)ethynyl]cyclohexyl]benzene;1-hexyl-4-[4-[2-(4-propylphenyl)ethynyl]cyclohexyl]benzene;1-pentyl-4-[4-[2-(4-propylphenyl)ethynyl]cyclohexyl]benzene
CID 173394264
1-butyl-4-[2-[4-(4-heptylphenyl)cyclohexyl]ethynyl]benzene
CID 19983904
1-hexyl-4-[2-[4-(4-propylphenyl)cyclohexyl]ethynyl]benzene
CID 19984884
1-octyl-4-[2-[4-(4-propylphenyl)cyclohexyl]ethynyl]benzene
CID 19984382
1-heptyl-4-[2-[4-(4-pentylphenyl)cyclohexyl]ethynyl]benzene
CID 19984134
1-butyl-4-[2-[4-(4-ethylphenyl)cyclohexyl]ethynyl]-2-fluorobenzene
CID 19984920
1-butyl-4-[2-[4-(4-ethoxyphenyl)cyclohexyl]ethynyl]benzene
CID 19985066
1-methyl-4-[2-[4-(4-nonylphenyl)cyclohexyl]ethynyl]benzene
CID 19984178
4-[2-[4-(4-ethylphenyl)cyclohexyl]ethynyl]-2-fluoro-1-hexylbenzene
CID 19984644
1-heptoxy-4-[4-[2-(4-pentylphenyl)ethynyl]cyclohexyl]benzene
CID 19984502

Frequently Asked Questions

What is the IUPAC name of 4-[2-[4-(4-butylphenyl)cyclohexyl]ethynyl]-2-chloro-1-propylbenzene?
The IUPAC name of 4-[2-[4-(4-butylphenyl)cyclohexyl]ethynyl]-2-chloro-1-propylbenzene (CID 19983677) is 4-[2-[4-(4-butylphenyl)cyclohexyl]ethynyl]-2-chloro-1-propylbenzene.
What is the SMILES notation for 4-[2-[4-(4-butylphenyl)cyclohexyl]ethynyl]-2-chloro-1-propylbenzene?
The canonical SMILES for 4-[2-[4-(4-butylphenyl)cyclohexyl]ethynyl]-2-chloro-1-propylbenzene is CCCCc1ccc(C2CCC(C#Cc3ccc(CCC)c(Cl)c3)CC2)cc1.
What is the InChIKey of 4-[2-[4-(4-butylphenyl)cyclohexyl]ethynyl]-2-chloro-1-propylbenzene?
The InChIKey is IBLNGFPDGFJVMV-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H33Cl/c1-3-5-7-21-10-15-24(16-11-21)25-17-12-22(13-18-25)8-9-23-14-19-26(6-4-2)27(28)20-23/h10-11,14-16,19-20,22,25H,3-7,12-13,17-18H2,1-2H3.
What are the key properties of 4-[2-[4-(4-butylphenyl)cyclohexyl]ethynyl]-2-chloro-1-propylbenzene?
4-[2-[4-(4-butylphenyl)cyclohexyl]ethynyl]-2-chloro-1-propylbenzene has a molecular weight of 393.01 g/mol, XLogP of 7.96, 6 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[2-[4-(4-butylphenyl)cyclohexyl]ethynyl]-2-chloro-1-propylbenzene is sourced from PubChem (CID 19983677), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).