1-chloro-4-[2-(3-ethylphenyl)ethynyl]benzene

C16H13Cl — CID 174446619

IUPAC1-chloro-4-[2-(3-ethylphenyl)ethynyl]benzene
SMILESCCc1cccc(C#Cc2ccc(Cl)cc2)c1
InChIInChI=1S/C16H13Cl/c1-2-13-4-3-5-15(12-13)7-6-14-8-10-16(17)11-9-14/h3-5,8-12H,2H2,1H3
InChIKeyFKYQLEQVCPWXFH-UHFFFAOYSA-N
MW240.73 g/mol
LogP4.30
Rot. Bonds1

About 1-chloro-4-[2-(3-ethylphenyl)ethynyl]benzene

1-chloro-4-[2-(3-ethylphenyl)ethynyl]benzene (PubChem CID 174446619) has the molecular formula C16H13Cl and a molecular weight of 240.73 g/mol. Its IUPAC name is 1-chloro-4-[2-(3-ethylphenyl)ethynyl]benzene.

Molecular Properties

Compound Name1-chloro-4-[2-(3-ethylphenyl)ethynyl]benzene
PubChem CID174446619
Molecular FormulaC16H13Cl
Molecular Weight240.73 g/mol
Exact Mass240.07
IUPAC Name1-chloro-4-[2-(3-ethylphenyl)ethynyl]benzene
SMILESCCc1cccc(C#Cc2ccc(Cl)cc2)c1
InChIInChI=1S/C16H13Cl/c1-2-13-4-3-5-15(12-13)7-6-14-8-10-16(17)11-9-14/h3-5,8-12H,2H2,1H3
InChIKeyFKYQLEQVCPWXFH-UHFFFAOYSA-N
XLogP4.30
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds1
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500240.73
LogP ≤ 54.30
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-4-[2-(3-ethylphenyl)ethynyl]benzene?
The IUPAC name of 1-chloro-4-[2-(3-ethylphenyl)ethynyl]benzene (CID 174446619) is 1-chloro-4-[2-(3-ethylphenyl)ethynyl]benzene.
What is the SMILES notation for 1-chloro-4-[2-(3-ethylphenyl)ethynyl]benzene?
The canonical SMILES for 1-chloro-4-[2-(3-ethylphenyl)ethynyl]benzene is CCc1cccc(C#Cc2ccc(Cl)cc2)c1.
What is the InChIKey of 1-chloro-4-[2-(3-ethylphenyl)ethynyl]benzene?
The InChIKey is FKYQLEQVCPWXFH-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H13Cl/c1-2-13-4-3-5-15(12-13)7-6-14-8-10-16(17)11-9-14/h3-5,8-12H,2H2,1H3.
What are the key properties of 1-chloro-4-[2-(3-ethylphenyl)ethynyl]benzene?
1-chloro-4-[2-(3-ethylphenyl)ethynyl]benzene has a molecular weight of 240.73 g/mol, XLogP of 4.30, 1 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for 1-chloro-4-[2-(3-ethylphenyl)ethynyl]benzene is sourced from PubChem (CID 174446619), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).