4-[2-(4-azulen-2-ylphenyl)ethynyl]benzaldehyde

C25H16O — CID 53359467

IUPAC4-[2-(4-azulen-2-ylphenyl)ethynyl]benzaldehyde
SMILESO=Cc1ccc(C#Cc2ccc(-c3cc4cccccc-4c3)cc2)cc1
InChIInChI=1S/C25H16O/c26-18-21-10-8-19(9-11-21)6-7-20-12-14-22(15-13-20)25-16-23-4-2-1-3-5-24(23)17-25/h1-5,8-18H
InChIKeySWEZUORKPAKATE-UHFFFAOYSA-N
MW332.40 g/mol
LogP5.67
Rot. Bonds2

About 4-[2-(4-azulen-2-ylphenyl)ethynyl]benzaldehyde

4-[2-(4-azulen-2-ylphenyl)ethynyl]benzaldehyde (PubChem CID 53359467) has the molecular formula C25H16O and a molecular weight of 332.40 g/mol. Its IUPAC name is 4-[2-(4-azulen-2-ylphenyl)ethynyl]benzaldehyde.

Molecular Properties

Compound Name4-[2-(4-azulen-2-ylphenyl)ethynyl]benzaldehyde
PubChem CID53359467
Molecular FormulaC25H16O
Molecular Weight332.40 g/mol
Exact Mass332.12
IUPAC Name4-[2-(4-azulen-2-ylphenyl)ethynyl]benzaldehyde
SMILESO=Cc1ccc(C#Cc2ccc(-c3cc4cccccc-4c3)cc2)cc1
InChIInChI=1S/C25H16O/c26-18-21-10-8-19(9-11-21)6-7-20-12-14-22(15-13-20)25-16-23-4-2-1-3-5-24(23)17-25/h1-5,8-18H
InChIKeySWEZUORKPAKATE-UHFFFAOYSA-N
XLogP5.67
TPSA17.07 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds2
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500332.40
LogP ≤ 55.67
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-azulen-2-ylphenyl)ethynyl]benzaldehyde?
The IUPAC name of 4-[2-(4-azulen-2-ylphenyl)ethynyl]benzaldehyde (CID 53359467) is 4-[2-(4-azulen-2-ylphenyl)ethynyl]benzaldehyde.
What is the SMILES notation for 4-[2-(4-azulen-2-ylphenyl)ethynyl]benzaldehyde?
The canonical SMILES for 4-[2-(4-azulen-2-ylphenyl)ethynyl]benzaldehyde is O=Cc1ccc(C#Cc2ccc(-c3cc4cccccc-4c3)cc2)cc1.
What is the InChIKey of 4-[2-(4-azulen-2-ylphenyl)ethynyl]benzaldehyde?
The InChIKey is SWEZUORKPAKATE-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H16O/c26-18-21-10-8-19(9-11-21)6-7-20-12-14-22(15-13-20)25-16-23-4-2-1-3-5-24(23)17-25/h1-5,8-18H.
What are the key properties of 4-[2-(4-azulen-2-ylphenyl)ethynyl]benzaldehyde?
4-[2-(4-azulen-2-ylphenyl)ethynyl]benzaldehyde has a molecular weight of 332.40 g/mol, XLogP of 5.67, 2 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[2-(4-azulen-2-ylphenyl)ethynyl]benzaldehyde is sourced from PubChem (CID 53359467), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).