4-methyl-3-[(E)-2-(2-methyl-3-pyridin-3-ylphenyl)ethenyl]benzaldehyde

C22H19NO — CID 159896164

IUPAC4-methyl-3-[(E)-2-(2-methyl-3-pyridin-3-ylphenyl)ethenyl]benzaldehyde
SMILESCc1ccc(C=O)cc1/C=C/c1cccc(-c2cccnc2)c1C
InChIInChI=1S/C22H19NO/c1-16-8-9-18(15-24)13-20(16)11-10-19-5-3-7-22(17(19)2)21-6-4-12-23-14-21/h3-15H,1-2H3/b11-10+
InChIKeyYUKJBKZRXUVMLF-ZHACJKMWSA-N
MW313.40 g/mol
LogP5.35
Rot. Bonds4

About 4-methyl-3-[(E)-2-(2-methyl-3-pyridin-3-ylphenyl)ethenyl]benzaldehyde

4-methyl-3-[(E)-2-(2-methyl-3-pyridin-3-ylphenyl)ethenyl]benzaldehyde (PubChem CID 159896164) has the molecular formula C22H19NO and a molecular weight of 313.40 g/mol. Its IUPAC name is 4-methyl-3-[(E)-2-(2-methyl-3-pyridin-3-ylphenyl)ethenyl]benzaldehyde.

Molecular Properties

Compound Name4-methyl-3-[(E)-2-(2-methyl-3-pyridin-3-ylphenyl)ethenyl]benzaldehyde
PubChem CID159896164
Molecular FormulaC22H19NO
Molecular Weight313.40 g/mol
Exact Mass313.15
IUPAC Name4-methyl-3-[(E)-2-(2-methyl-3-pyridin-3-ylphenyl)ethenyl]benzaldehyde
SMILESCc1ccc(C=O)cc1/C=C/c1cccc(-c2cccnc2)c1C
InChIInChI=1S/C22H19NO/c1-16-8-9-18(15-24)13-20(16)11-10-19-5-3-7-22(17(19)2)21-6-4-12-23-14-21/h3-15H,1-2H3/b11-10+
InChIKeyYUKJBKZRXUVMLF-ZHACJKMWSA-N
XLogP5.35
TPSA29.96 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500313.40
LogP ≤ 55.35
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 4-methyl-3-[(E)-2-(2-methyl-3-pyridin-3-ylphenyl)ethenyl]benzaldehyde?
The IUPAC name of 4-methyl-3-[(E)-2-(2-methyl-3-pyridin-3-ylphenyl)ethenyl]benzaldehyde (CID 159896164) is 4-methyl-3-[(E)-2-(2-methyl-3-pyridin-3-ylphenyl)ethenyl]benzaldehyde.
What is the SMILES notation for 4-methyl-3-[(E)-2-(2-methyl-3-pyridin-3-ylphenyl)ethenyl]benzaldehyde?
The canonical SMILES for 4-methyl-3-[(E)-2-(2-methyl-3-pyridin-3-ylphenyl)ethenyl]benzaldehyde is Cc1ccc(C=O)cc1/C=C/c1cccc(-c2cccnc2)c1C.
What is the InChIKey of 4-methyl-3-[(E)-2-(2-methyl-3-pyridin-3-ylphenyl)ethenyl]benzaldehyde?
The InChIKey is YUKJBKZRXUVMLF-ZHACJKMWSA-N. The full InChI is InChI=1S/C22H19NO/c1-16-8-9-18(15-24)13-20(16)11-10-19-5-3-7-22(17(19)2)21-6-4-12-23-14-21/h3-15H,1-2H3/b11-10+.
What are the key properties of 4-methyl-3-[(E)-2-(2-methyl-3-pyridin-3-ylphenyl)ethenyl]benzaldehyde?
4-methyl-3-[(E)-2-(2-methyl-3-pyridin-3-ylphenyl)ethenyl]benzaldehyde has a molecular weight of 313.40 g/mol, XLogP of 5.35, 4 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-methyl-3-[(E)-2-(2-methyl-3-pyridin-3-ylphenyl)ethenyl]benzaldehyde is sourced from PubChem (CID 159896164), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).