4-[4-(2-phenylethynyl)phenyl]benzaldehyde

C21H14O — CID 22353114

IUPAC4-[4-(2-phenylethynyl)phenyl]benzaldehyde
SMILESO=Cc1ccc(-c2ccc(C#Cc3ccccc3)cc2)cc1
InChIInChI=1S/C21H14O/c22-16-19-10-14-21(15-11-19)20-12-8-18(9-13-20)7-6-17-4-2-1-3-5-17/h1-5,8-16H
InChIKeyRJTNTBWGMDLCOK-UHFFFAOYSA-N
MW282.34 g/mol
LogP4.57
Rot. Bonds2

About 4-[4-(2-phenylethynyl)phenyl]benzaldehyde

4-[4-(2-phenylethynyl)phenyl]benzaldehyde (PubChem CID 22353114) has the molecular formula C21H14O and a molecular weight of 282.34 g/mol. Its IUPAC name is 4-[4-(2-phenylethynyl)phenyl]benzaldehyde.

Molecular Properties

Compound Name4-[4-(2-phenylethynyl)phenyl]benzaldehyde
PubChem CID22353114
Molecular FormulaC21H14O
Molecular Weight282.34 g/mol
Exact Mass282.10
IUPAC Name4-[4-(2-phenylethynyl)phenyl]benzaldehyde
SMILESO=Cc1ccc(-c2ccc(C#Cc3ccccc3)cc2)cc1
InChIInChI=1S/C21H14O/c22-16-19-10-14-21(15-11-19)20-12-8-18(9-13-20)7-6-17-4-2-1-3-5-17/h1-5,8-16H
InChIKeyRJTNTBWGMDLCOK-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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Related Compounds

4-[2-(4-phenylphenyl)ethynyl]benzaldehyde
CID 11358016
4-[2-(4-azulen-2-ylphenyl)ethynyl]benzaldehyde
CID 53359467
1,4-bis[4-(2-phenylethynyl)phenyl]benzene
CID 3111099
1-(2-phenylethynyl)-4-[(Z)-2-[4-(2-phenylethynyl)phenyl]ethenyl]benzene
CID 5379616
1,3,5-tris[4-(2-phenylethynyl)phenyl]benzene
CID 15640933
4-[2-[4-(2,6-dipyridin-2-yl-4-pyridinyl)phenyl]ethynyl]benzaldehyde
CID 102087871
benzene;terephthalaldehyde
CID 163498156
4-[3,6-bis(2-phenylethynyl)carbazol-9-yl]benzaldehyde
CID 46211216
4-[2-[4-[4-[2-(4-formylphenyl)ethynyl]-N-[4-[2-(4-formylphenyl)ethynyl]phenyl]anilino]phenyl]ethynyl]benzaldehyde
CID 11399437
1-chloro-4-[4-(2-phenylethynyl)phenyl]benzene
CID 69325008
4-(3-phenylprop-2-ynylsulfanyl)benzaldehyde
CID 113384666
2-((1,2-13C2)cyclohexatrienyl)ethynyl(1,2-13C2)cyclohexatriene
CID 150731469

Frequently Asked Questions

What is the IUPAC name of 4-[4-(2-phenylethynyl)phenyl]benzaldehyde?
The IUPAC name of 4-[4-(2-phenylethynyl)phenyl]benzaldehyde (CID 22353114) is 4-[4-(2-phenylethynyl)phenyl]benzaldehyde.
What is the SMILES notation for 4-[4-(2-phenylethynyl)phenyl]benzaldehyde?
The canonical SMILES for 4-[4-(2-phenylethynyl)phenyl]benzaldehyde is O=Cc1ccc(-c2ccc(C#Cc3ccccc3)cc2)cc1.
What is the InChIKey of 4-[4-(2-phenylethynyl)phenyl]benzaldehyde?
The InChIKey is RJTNTBWGMDLCOK-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H14O/c22-16-19-10-14-21(15-11-19)20-12-8-18(9-13-20)7-6-17-4-2-1-3-5-17/h1-5,8-16H.
What are the key properties of 4-[4-(2-phenylethynyl)phenyl]benzaldehyde?
4-[4-(2-phenylethynyl)phenyl]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-[4-(2-phenylethynyl)phenyl]benzaldehyde is sourced from PubChem (CID 22353114), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).