1-benzyl-4-(4-phenylphenyl)-4H-pyridine-3,5-dicarboxylic acid

C26H21NO4 — CID 155519475

IUPAC1-benzyl-4-(4-phenylphenyl)-4H-pyridine-3,5-dicarboxylic acid
SMILESO=C(O)C1=CN(Cc2ccccc2)C=C(C(=O)O)C1c1ccc(-c2ccccc2)cc1
InChIInChI=1S/C26H21NO4/c28-25(29)22-16-27(15-18-7-3-1-4-8-18)17-23(26(30)31)24(22)21-13-11-20(12-14-21)19-9-5-2-6-10-19/h1-14,16-17,24H,15H2,(H,28,29)(H,30,31)
InChIKeyLNISJOBFWJQQCW-UHFFFAOYSA-N
MW411.46 g/mol
LogP4.89
Rot. Bonds6

About 1-benzyl-4-(4-phenylphenyl)-4H-pyridine-3,5-dicarboxylic acid

1-benzyl-4-(4-phenylphenyl)-4H-pyridine-3,5-dicarboxylic acid (PubChem CID 155519475) has the molecular formula C26H21NO4 and a molecular weight of 411.46 g/mol. Its IUPAC name is 1-benzyl-4-(4-phenylphenyl)-4H-pyridine-3,5-dicarboxylic acid.

Molecular Properties

Compound Name1-benzyl-4-(4-phenylphenyl)-4H-pyridine-3,5-dicarboxylic acid
PubChem CID155519475
Molecular FormulaC26H21NO4
Molecular Weight411.46 g/mol
Exact Mass411.15
IUPAC Name1-benzyl-4-(4-phenylphenyl)-4H-pyridine-3,5-dicarboxylic acid
SMILESO=C(O)C1=CN(Cc2ccccc2)C=C(C(=O)O)C1c1ccc(-c2ccccc2)cc1
InChIInChI=1S/C26H21NO4/c28-25(29)22-16-27(15-18-7-3-1-4-8-18)17-23(26(30)31)24(22)21-13-11-20(12-14-21)19-9-5-2-6-10-19/h1-14,16-17,24H,15H2,(H,28,29)(H,30,31)
InChIKeyLNISJOBFWJQQCW-UHFFFAOYSA-N
XLogP4.89
TPSA77.84 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500411.46
LogP ≤ 54.89
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 1-benzyl-4-(4-phenylphenyl)-4H-pyridine-3,5-dicarboxylic acid?
The IUPAC name of 1-benzyl-4-(4-phenylphenyl)-4H-pyridine-3,5-dicarboxylic acid (CID 155519475) is 1-benzyl-4-(4-phenylphenyl)-4H-pyridine-3,5-dicarboxylic acid.
What is the SMILES notation for 1-benzyl-4-(4-phenylphenyl)-4H-pyridine-3,5-dicarboxylic acid?
The canonical SMILES for 1-benzyl-4-(4-phenylphenyl)-4H-pyridine-3,5-dicarboxylic acid is O=C(O)C1=CN(Cc2ccccc2)C=C(C(=O)O)C1c1ccc(-c2ccccc2)cc1.
What is the InChIKey of 1-benzyl-4-(4-phenylphenyl)-4H-pyridine-3,5-dicarboxylic acid?
The InChIKey is LNISJOBFWJQQCW-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H21NO4/c28-25(29)22-16-27(15-18-7-3-1-4-8-18)17-23(26(30)31)24(22)21-13-11-20(12-14-21)19-9-5-2-6-10-19/h1-14,16-17,24H,15H2,(H,28,29)(H,30,31).
What are the key properties of 1-benzyl-4-(4-phenylphenyl)-4H-pyridine-3,5-dicarboxylic acid?
1-benzyl-4-(4-phenylphenyl)-4H-pyridine-3,5-dicarboxylic acid has a molecular weight of 411.46 g/mol, XLogP of 4.89, 6 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-benzyl-4-(4-phenylphenyl)-4H-pyridine-3,5-dicarboxylic acid is sourced from PubChem (CID 155519475), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).