1-butyl-2-chloro-4-[2-[4-(4-heptylphenyl)cyclohexyl]ethynyl]benzene

C31H41Cl — CID 19985011

IUPAC1-butyl-2-chloro-4-[2-[4-(4-heptylphenyl)cyclohexyl]ethynyl]benzene
SMILESCCCCCCCc1ccc(C2CCC(C#Cc3ccc(CCCC)c(Cl)c3)CC2)cc1
InChIInChI=1S/C31H41Cl/c1-3-5-7-8-9-10-25-14-19-28(20-15-25)29-21-16-26(17-22-29)12-13-27-18-23-30(11-6-4-2)31(32)24-27/h14-15,18-20,23-24,26,29H,3-11,16-17,21-22H2,1-2H3
InChIKeyMOAGCEAEIKHTOX-UHFFFAOYSA-N
MW449.12 g/mol
LogP9.52
Rot. Bonds10

About 1-butyl-2-chloro-4-[2-[4-(4-heptylphenyl)cyclohexyl]ethynyl]benzene

1-butyl-2-chloro-4-[2-[4-(4-heptylphenyl)cyclohexyl]ethynyl]benzene (PubChem CID 19985011) has the molecular formula C31H41Cl and a molecular weight of 449.12 g/mol. Its IUPAC name is 1-butyl-2-chloro-4-[2-[4-(4-heptylphenyl)cyclohexyl]ethynyl]benzene.

Molecular Properties

Compound Name1-butyl-2-chloro-4-[2-[4-(4-heptylphenyl)cyclohexyl]ethynyl]benzene
PubChem CID19985011
Molecular FormulaC31H41Cl
Molecular Weight449.12 g/mol
Exact Mass448.29
IUPAC Name1-butyl-2-chloro-4-[2-[4-(4-heptylphenyl)cyclohexyl]ethynyl]benzene
SMILESCCCCCCCc1ccc(C2CCC(C#Cc3ccc(CCCC)c(Cl)c3)CC2)cc1
InChIInChI=1S/C31H41Cl/c1-3-5-7-8-9-10-25-14-19-28(20-15-25)29-21-16-26(17-22-29)12-13-27-18-23-30(11-6-4-2)31(32)24-27/h14-15,18-20,23-24,26,29H,3-11,16-17,21-22H2,1-2H3
InChIKeyMOAGCEAEIKHTOX-UHFFFAOYSA-N
XLogP9.52
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds10
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500449.12
LogP ≤ 59.52
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 100

Computed Properties (RDKit)

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

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Related Compounds

4-[2-[4-(4-butylphenyl)cyclohexyl]ethynyl]-2-chloro-1-propylbenzene
CID 19983677
1-butyl-4-[2-[4-(4-heptylphenyl)cyclohexyl]ethynyl]benzene
CID 19983904
1-heptyl-4-[2-[4-(4-pentylphenyl)cyclohexyl]ethynyl]benzene
CID 19984134
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-hexyl-4-[2-[4-(4-propylphenyl)cyclohexyl]ethynyl]benzene
CID 19984884
1-octyl-4-[2-[4-(4-propylphenyl)cyclohexyl]ethynyl]benzene
CID 19984382
1-butyl-4-[2-[4-(4-butylphenyl)cyclohexyl]ethynyl]benzene
CID 19983873
4-[2-[4-(4-ethylphenyl)cyclohexyl]ethynyl]-2-fluoro-1-hexylbenzene
CID 19984644
1-methyl-4-[2-[4-(4-nonylphenyl)cyclohexyl]ethynyl]benzene
CID 19984178
1-butyl-4-[2-[4-(4-ethylphenyl)cyclohexyl]ethynyl]-2-fluorobenzene
CID 19984920
2-chloro-4-[2-[4-(4-hexylcyclohexyl)cyclohexyl]ethynyl]-1-pentylbenzene
CID 19984662
1-heptoxy-4-[4-[2-(4-pentylphenyl)ethynyl]cyclohexyl]benzene
CID 19984502

Frequently Asked Questions

What is the IUPAC name of 1-butyl-2-chloro-4-[2-[4-(4-heptylphenyl)cyclohexyl]ethynyl]benzene?
The IUPAC name of 1-butyl-2-chloro-4-[2-[4-(4-heptylphenyl)cyclohexyl]ethynyl]benzene (CID 19985011) is 1-butyl-2-chloro-4-[2-[4-(4-heptylphenyl)cyclohexyl]ethynyl]benzene.
What is the SMILES notation for 1-butyl-2-chloro-4-[2-[4-(4-heptylphenyl)cyclohexyl]ethynyl]benzene?
The canonical SMILES for 1-butyl-2-chloro-4-[2-[4-(4-heptylphenyl)cyclohexyl]ethynyl]benzene is CCCCCCCc1ccc(C2CCC(C#Cc3ccc(CCCC)c(Cl)c3)CC2)cc1.
What is the InChIKey of 1-butyl-2-chloro-4-[2-[4-(4-heptylphenyl)cyclohexyl]ethynyl]benzene?
The InChIKey is MOAGCEAEIKHTOX-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H41Cl/c1-3-5-7-8-9-10-25-14-19-28(20-15-25)29-21-16-26(17-22-29)12-13-27-18-23-30(11-6-4-2)31(32)24-27/h14-15,18-20,23-24,26,29H,3-11,16-17,21-22H2,1-2H3.
What are the key properties of 1-butyl-2-chloro-4-[2-[4-(4-heptylphenyl)cyclohexyl]ethynyl]benzene?
1-butyl-2-chloro-4-[2-[4-(4-heptylphenyl)cyclohexyl]ethynyl]benzene has a molecular weight of 449.12 g/mol, XLogP of 9.52, 10 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for 1-butyl-2-chloro-4-[2-[4-(4-heptylphenyl)cyclohexyl]ethynyl]benzene is sourced from PubChem (CID 19985011), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).