2-[4-(2-oxaldehydoyl-5-phenylphenyl)phenyl]-2-oxoacetaldehyde

C22H14O4 — CID 54529967

IUPAC2-[4-(2-oxaldehydoyl-5-phenylphenyl)phenyl]-2-oxoacetaldehyde
SMILESO=CC(=O)c1ccc(-c2cc(-c3ccccc3)ccc2C(=O)C=O)cc1
InChIInChI=1S/C22H14O4/c23-13-21(25)17-8-6-16(7-9-17)20-12-18(15-4-2-1-3-5-15)10-11-19(20)22(26)14-24/h1-14H
InChIKeyYVURQYJKCVQZQD-UHFFFAOYSA-N
MW342.35 g/mol
LogP3.78
Rot. Bonds6

About 2-[4-(2-oxaldehydoyl-5-phenylphenyl)phenyl]-2-oxoacetaldehyde

2-[4-(2-oxaldehydoyl-5-phenylphenyl)phenyl]-2-oxoacetaldehyde (PubChem CID 54529967) has the molecular formula C22H14O4 and a molecular weight of 342.35 g/mol. Its IUPAC name is 2-[4-(2-oxaldehydoyl-5-phenylphenyl)phenyl]-2-oxoacetaldehyde.

Molecular Properties

Compound Name2-[4-(2-oxaldehydoyl-5-phenylphenyl)phenyl]-2-oxoacetaldehyde
PubChem CID54529967
Molecular FormulaC22H14O4
Molecular Weight342.35 g/mol
Exact Mass342.09
IUPAC Name2-[4-(2-oxaldehydoyl-5-phenylphenyl)phenyl]-2-oxoacetaldehyde
SMILESO=CC(=O)c1ccc(-c2cc(-c3ccccc3)ccc2C(=O)C=O)cc1
InChIInChI=1S/C22H14O4/c23-13-21(25)17-8-6-16(7-9-17)20-12-18(15-4-2-1-3-5-15)10-11-19(20)22(26)14-24/h1-14H
InChIKeyYVURQYJKCVQZQD-UHFFFAOYSA-N
XLogP3.78
TPSA68.28 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500342.35
LogP ≤ 53.78
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-[4-(2-oxaldehydoyl-5-phenylphenyl)phenyl]-2-oxoacetaldehyde?
The IUPAC name of 2-[4-(2-oxaldehydoyl-5-phenylphenyl)phenyl]-2-oxoacetaldehyde (CID 54529967) is 2-[4-(2-oxaldehydoyl-5-phenylphenyl)phenyl]-2-oxoacetaldehyde.
What is the SMILES notation for 2-[4-(2-oxaldehydoyl-5-phenylphenyl)phenyl]-2-oxoacetaldehyde?
The canonical SMILES for 2-[4-(2-oxaldehydoyl-5-phenylphenyl)phenyl]-2-oxoacetaldehyde is O=CC(=O)c1ccc(-c2cc(-c3ccccc3)ccc2C(=O)C=O)cc1.
What is the InChIKey of 2-[4-(2-oxaldehydoyl-5-phenylphenyl)phenyl]-2-oxoacetaldehyde?
The InChIKey is YVURQYJKCVQZQD-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H14O4/c23-13-21(25)17-8-6-16(7-9-17)20-12-18(15-4-2-1-3-5-15)10-11-19(20)22(26)14-24/h1-14H.
What are the key properties of 2-[4-(2-oxaldehydoyl-5-phenylphenyl)phenyl]-2-oxoacetaldehyde?
2-[4-(2-oxaldehydoyl-5-phenylphenyl)phenyl]-2-oxoacetaldehyde has a molecular weight of 342.35 g/mol, XLogP of 3.78, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-(2-oxaldehydoyl-5-phenylphenyl)phenyl]-2-oxoacetaldehyde is sourced from PubChem (CID 54529967), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).