1-chloro-4-[4-(2-phenylethynyl)phenyl]benzene

C20H13Cl — CID 69325008

IUPAC1-chloro-4-[4-(2-phenylethynyl)phenyl]benzene
SMILESClc1ccc(-c2ccc(C#Cc3ccccc3)cc2)cc1
InChIInChI=1S/C20H13Cl/c21-20-14-12-19(13-15-20)18-10-8-17(9-11-18)7-6-16-4-2-1-3-5-16/h1-5,8-15H
InChIKeyRBKSBEGZOYZEMA-UHFFFAOYSA-N
MW288.78 g/mol
LogP5.41
Rot. Bonds1

About 1-chloro-4-[4-(2-phenylethynyl)phenyl]benzene

1-chloro-4-[4-(2-phenylethynyl)phenyl]benzene (PubChem CID 69325008) has the molecular formula C20H13Cl and a molecular weight of 288.78 g/mol. Its IUPAC name is 1-chloro-4-[4-(2-phenylethynyl)phenyl]benzene.

Molecular Properties

Compound Name1-chloro-4-[4-(2-phenylethynyl)phenyl]benzene
PubChem CID69325008
Molecular FormulaC20H13Cl
Molecular Weight288.78 g/mol
Exact Mass288.07
IUPAC Name1-chloro-4-[4-(2-phenylethynyl)phenyl]benzene
SMILESClc1ccc(-c2ccc(C#Cc3ccccc3)cc2)cc1
InChIInChI=1S/C20H13Cl/c21-20-14-12-19(13-15-20)18-10-8-17(9-11-18)7-6-16-4-2-1-3-5-16/h1-5,8-15H
InChIKeyRBKSBEGZOYZEMA-UHFFFAOYSA-N
XLogP5.41
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds1
Heavy Atoms21
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500288.78
LogP ≤ 55.41
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-[4-(2-phenylethynyl)phenyl]benzene?
The IUPAC name of 1-chloro-4-[4-(2-phenylethynyl)phenyl]benzene (CID 69325008) is 1-chloro-4-[4-(2-phenylethynyl)phenyl]benzene.
What is the SMILES notation for 1-chloro-4-[4-(2-phenylethynyl)phenyl]benzene?
The canonical SMILES for 1-chloro-4-[4-(2-phenylethynyl)phenyl]benzene is Clc1ccc(-c2ccc(C#Cc3ccccc3)cc2)cc1.
What is the InChIKey of 1-chloro-4-[4-(2-phenylethynyl)phenyl]benzene?
The InChIKey is RBKSBEGZOYZEMA-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H13Cl/c21-20-14-12-19(13-15-20)18-10-8-17(9-11-18)7-6-16-4-2-1-3-5-16/h1-5,8-15H.
What are the key properties of 1-chloro-4-[4-(2-phenylethynyl)phenyl]benzene?
1-chloro-4-[4-(2-phenylethynyl)phenyl]benzene has a molecular weight of 288.78 g/mol, XLogP of 5.41, 1 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for 1-chloro-4-[4-(2-phenylethynyl)phenyl]benzene is sourced from PubChem (CID 69325008), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).