1-chloro-2-[2-(4-propylphenyl)ethynyl]benzene

C17H15Cl — CID 135072481

IUPAC1-chloro-2-[2-(4-propylphenyl)ethynyl]benzene
SMILESCCCc1ccc(C#Cc2ccccc2Cl)cc1
InChIInChI=1S/C17H15Cl/c1-2-5-14-8-10-15(11-9-14)12-13-16-6-3-4-7-17(16)18/h3-4,6-11H,2,5H2,1H3
InChIKeySOFRDRNOFSJHAL-UHFFFAOYSA-N
MW254.76 g/mol
LogP4.69
Rot. Bonds2

About 1-chloro-2-[2-(4-propylphenyl)ethynyl]benzene

1-chloro-2-[2-(4-propylphenyl)ethynyl]benzene (PubChem CID 135072481) has the molecular formula C17H15Cl and a molecular weight of 254.76 g/mol. Its IUPAC name is 1-chloro-2-[2-(4-propylphenyl)ethynyl]benzene.

Molecular Properties

Compound Name1-chloro-2-[2-(4-propylphenyl)ethynyl]benzene
PubChem CID135072481
Molecular FormulaC17H15Cl
Molecular Weight254.76 g/mol
Exact Mass254.09
IUPAC Name1-chloro-2-[2-(4-propylphenyl)ethynyl]benzene
SMILESCCCc1ccc(C#Cc2ccccc2Cl)cc1
InChIInChI=1S/C17H15Cl/c1-2-5-14-8-10-15(11-9-14)12-13-16-6-3-4-7-17(16)18/h3-4,6-11H,2,5H2,1H3
InChIKeySOFRDRNOFSJHAL-UHFFFAOYSA-N
XLogP4.69
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds2
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500254.76
LogP ≤ 54.69
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 100

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 1-chloro-2-[2-(4-propylphenyl)ethynyl]benzene?
The IUPAC name of 1-chloro-2-[2-(4-propylphenyl)ethynyl]benzene (CID 135072481) is 1-chloro-2-[2-(4-propylphenyl)ethynyl]benzene.
What is the SMILES notation for 1-chloro-2-[2-(4-propylphenyl)ethynyl]benzene?
The canonical SMILES for 1-chloro-2-[2-(4-propylphenyl)ethynyl]benzene is CCCc1ccc(C#Cc2ccccc2Cl)cc1.
What is the InChIKey of 1-chloro-2-[2-(4-propylphenyl)ethynyl]benzene?
The InChIKey is SOFRDRNOFSJHAL-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H15Cl/c1-2-5-14-8-10-15(11-9-14)12-13-16-6-3-4-7-17(16)18/h3-4,6-11H,2,5H2,1H3.
What are the key properties of 1-chloro-2-[2-(4-propylphenyl)ethynyl]benzene?
1-chloro-2-[2-(4-propylphenyl)ethynyl]benzene has a molecular weight of 254.76 g/mol, XLogP of 4.69, 2 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for 1-chloro-2-[2-(4-propylphenyl)ethynyl]benzene is sourced from PubChem (CID 135072481), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).