1-(2-chloroethynyl)-4-[4-(4-propylcyclohexyl)phenyl]benzene

C23H25Cl — CID 19777678

IUPAC1-(2-chloroethynyl)-4-[4-(4-propylcyclohexyl)phenyl]benzene
SMILESCCCC1CCC(c2ccc(-c3ccc(C#CCl)cc3)cc2)CC1
InChIInChI=1S/C23H25Cl/c1-2-3-18-4-8-20(9-5-18)22-12-14-23(15-13-22)21-10-6-19(7-11-21)16-17-24/h6-7,10-15,18,20H,2-5,8-9H2,1H3
InChIKeyKDIHUEPTUOKVRK-UHFFFAOYSA-N
MW336.91 g/mol
LogP6.98
Rot. Bonds4

About 1-(2-chloroethynyl)-4-[4-(4-propylcyclohexyl)phenyl]benzene

1-(2-chloroethynyl)-4-[4-(4-propylcyclohexyl)phenyl]benzene (PubChem CID 19777678) has the molecular formula C23H25Cl and a molecular weight of 336.91 g/mol. Its IUPAC name is 1-(2-chloroethynyl)-4-[4-(4-propylcyclohexyl)phenyl]benzene.

Molecular Properties

Compound Name1-(2-chloroethynyl)-4-[4-(4-propylcyclohexyl)phenyl]benzene
PubChem CID19777678
Molecular FormulaC23H25Cl
Molecular Weight336.91 g/mol
Exact Mass336.16
IUPAC Name1-(2-chloroethynyl)-4-[4-(4-propylcyclohexyl)phenyl]benzene
SMILESCCCC1CCC(c2ccc(-c3ccc(C#CCl)cc3)cc2)CC1
InChIInChI=1S/C23H25Cl/c1-2-3-18-4-8-20(9-5-18)22-12-14-23(15-13-22)21-10-6-19(7-11-21)16-17-24/h6-7,10-15,18,20H,2-5,8-9H2,1H3
InChIKeyKDIHUEPTUOKVRK-UHFFFAOYSA-N
XLogP6.98
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500336.91
LogP ≤ 56.98
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-methyl-4-[2-[4-[4-(4-propylcyclohexyl)phenyl]phenyl]ethynyl]benzene
CID 20683446
1-ethoxy-4-[4-[2-[4-(4-propylcyclohexyl)phenyl]ethynyl]phenyl]benzene
CID 67864703
trimethyl-[2-[4-(4-propylcyclohexyl)phenyl]ethynyl]silane
CID 21480252
1-(2-iodoethynyl)-4-(4-propylcyclohexyl)benzene
CID 22123958
1-chloro-4-[4-(4-propylcyclohexyl)phenyl]benzene
CID 118912523
1-(4-ethylcyclohexyl)-4-(4-propylcyclohexyl)benzene
CID 20538372
1-fluoro-4-[4-(4-propylcyclohexyl)phenyl]benzene
CID 611152
2,6-difluoro-4-[4-[2-[4-(4-propylcyclohexyl)phenyl]ethynyl]phenyl]benzonitrile
CID 102416028
5-[4-(4-propylcyclohexyl)phenyl]penta-2,4-diynenitrile
CID 22123959
1-phenyl-4-[4-(4-propylcyclohexyl)cyclohexyl]benzene
CID 54467761
1-(4-but-3-enylcyclohexyl)-4-[4-[2-(4-methylphenyl)ethynyl]phenyl]benzene
CID 140998010
4-[4-(4-propylcyclohexyl)phenyl]benzene-1,2-dicarbonitrile
CID 22590745

Frequently Asked Questions

What is the IUPAC name of 1-(2-chloroethynyl)-4-[4-(4-propylcyclohexyl)phenyl]benzene?
The IUPAC name of 1-(2-chloroethynyl)-4-[4-(4-propylcyclohexyl)phenyl]benzene (CID 19777678) is 1-(2-chloroethynyl)-4-[4-(4-propylcyclohexyl)phenyl]benzene.
What is the SMILES notation for 1-(2-chloroethynyl)-4-[4-(4-propylcyclohexyl)phenyl]benzene?
The canonical SMILES for 1-(2-chloroethynyl)-4-[4-(4-propylcyclohexyl)phenyl]benzene is CCCC1CCC(c2ccc(-c3ccc(C#CCl)cc3)cc2)CC1.
What is the InChIKey of 1-(2-chloroethynyl)-4-[4-(4-propylcyclohexyl)phenyl]benzene?
The InChIKey is KDIHUEPTUOKVRK-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H25Cl/c1-2-3-18-4-8-20(9-5-18)22-12-14-23(15-13-22)21-10-6-19(7-11-21)16-17-24/h6-7,10-15,18,20H,2-5,8-9H2,1H3.
What are the key properties of 1-(2-chloroethynyl)-4-[4-(4-propylcyclohexyl)phenyl]benzene?
1-(2-chloroethynyl)-4-[4-(4-propylcyclohexyl)phenyl]benzene has a molecular weight of 336.91 g/mol, XLogP of 6.98, 4 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2-chloroethynyl)-4-[4-(4-propylcyclohexyl)phenyl]benzene is sourced from PubChem (CID 19777678), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).