4-[2-(4-phenylphenyl)ethynyl]benzaldehyde

C21H14O — CID 11358016

IUPAC4-[2-(4-phenylphenyl)ethynyl]benzaldehyde
SMILESO=Cc1ccc(C#Cc2ccc(-c3ccccc3)cc2)cc1
InChIInChI=1S/C21H14O/c22-16-19-10-8-17(9-11-19)6-7-18-12-14-21(15-13-18)20-4-2-1-3-5-20/h1-5,8-16H
InChIKeyUXKZAGSFDKLBKS-UHFFFAOYSA-N
MW282.34 g/mol
LogP4.57
Rot. Bonds2

About 4-[2-(4-phenylphenyl)ethynyl]benzaldehyde

4-[2-(4-phenylphenyl)ethynyl]benzaldehyde (PubChem CID 11358016) has the molecular formula C21H14O and a molecular weight of 282.34 g/mol. Its IUPAC name is 4-[2-(4-phenylphenyl)ethynyl]benzaldehyde.

Molecular Properties

Compound Name4-[2-(4-phenylphenyl)ethynyl]benzaldehyde
PubChem CID11358016
Molecular FormulaC21H14O
Molecular Weight282.34 g/mol
Exact Mass282.10
IUPAC Name4-[2-(4-phenylphenyl)ethynyl]benzaldehyde
SMILESO=Cc1ccc(C#Cc2ccc(-c3ccccc3)cc2)cc1
InChIInChI=1S/C21H14O/c22-16-19-10-8-17(9-11-19)6-7-18-12-14-21(15-13-18)20-4-2-1-3-5-20/h1-5,8-16H
InChIKeyUXKZAGSFDKLBKS-UHFFFAOYSA-N
XLogP4.57
TPSA17.07 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds2
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500282.34
LogP ≤ 54.57
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 4-[2-(4-phenylphenyl)ethynyl]benzaldehyde?
The IUPAC name of 4-[2-(4-phenylphenyl)ethynyl]benzaldehyde (CID 11358016) is 4-[2-(4-phenylphenyl)ethynyl]benzaldehyde.
What is the SMILES notation for 4-[2-(4-phenylphenyl)ethynyl]benzaldehyde?
The canonical SMILES for 4-[2-(4-phenylphenyl)ethynyl]benzaldehyde is O=Cc1ccc(C#Cc2ccc(-c3ccccc3)cc2)cc1.
What is the InChIKey of 4-[2-(4-phenylphenyl)ethynyl]benzaldehyde?
The InChIKey is UXKZAGSFDKLBKS-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H14O/c22-16-19-10-8-17(9-11-19)6-7-18-12-14-21(15-13-18)20-4-2-1-3-5-20/h1-5,8-16H.
What are the key properties of 4-[2-(4-phenylphenyl)ethynyl]benzaldehyde?
4-[2-(4-phenylphenyl)ethynyl]benzaldehyde has a molecular weight of 282.34 g/mol, XLogP of 4.57, 2 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[2-(4-phenylphenyl)ethynyl]benzaldehyde is sourced from PubChem (CID 11358016), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).