1-benzyl-4-phenyl-4H-pyridine-3,5-dicarboxylic acid

C20H17NO4 — CID 16738819

IUPAC1-benzyl-4-phenyl-4H-pyridine-3,5-dicarboxylic acid
SMILESO=C(O)C1=CN(Cc2ccccc2)C=C(C(=O)O)C1c1ccccc1
InChIInChI=1S/C20H17NO4/c22-19(23)16-12-21(11-14-7-3-1-4-8-14)13-17(20(24)25)18(16)15-9-5-2-6-10-15/h1-10,12-13,18H,11H2,(H,22,23)(H,24,25)
InChIKeyHWACVLDYTNGISW-UHFFFAOYSA-N
MW335.36 g/mol
LogP3.22
Rot. Bonds5

About 1-benzyl-4-phenyl-4H-pyridine-3,5-dicarboxylic acid

1-benzyl-4-phenyl-4H-pyridine-3,5-dicarboxylic acid (PubChem CID 16738819) has the molecular formula C20H17NO4 and a molecular weight of 335.36 g/mol. Its IUPAC name is 1-benzyl-4-phenyl-4H-pyridine-3,5-dicarboxylic acid.

Molecular Properties

Compound Name1-benzyl-4-phenyl-4H-pyridine-3,5-dicarboxylic acid
PubChem CID16738819
Molecular FormulaC20H17NO4
Molecular Weight335.36 g/mol
Exact Mass335.12
IUPAC Name1-benzyl-4-phenyl-4H-pyridine-3,5-dicarboxylic acid
SMILESO=C(O)C1=CN(Cc2ccccc2)C=C(C(=O)O)C1c1ccccc1
InChIInChI=1S/C20H17NO4/c22-19(23)16-12-21(11-14-7-3-1-4-8-14)13-17(20(24)25)18(16)15-9-5-2-6-10-15/h1-10,12-13,18H,11H2,(H,22,23)(H,24,25)
InChIKeyHWACVLDYTNGISW-UHFFFAOYSA-N
XLogP3.22
TPSA77.84 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500335.36
LogP ≤ 53.22
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 1-benzyl-4-phenyl-4H-pyridine-3,5-dicarboxylic acid?
The IUPAC name of 1-benzyl-4-phenyl-4H-pyridine-3,5-dicarboxylic acid (CID 16738819) is 1-benzyl-4-phenyl-4H-pyridine-3,5-dicarboxylic acid.
What is the SMILES notation for 1-benzyl-4-phenyl-4H-pyridine-3,5-dicarboxylic acid?
The canonical SMILES for 1-benzyl-4-phenyl-4H-pyridine-3,5-dicarboxylic acid is O=C(O)C1=CN(Cc2ccccc2)C=C(C(=O)O)C1c1ccccc1.
What is the InChIKey of 1-benzyl-4-phenyl-4H-pyridine-3,5-dicarboxylic acid?
The InChIKey is HWACVLDYTNGISW-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H17NO4/c22-19(23)16-12-21(11-14-7-3-1-4-8-14)13-17(20(24)25)18(16)15-9-5-2-6-10-15/h1-10,12-13,18H,11H2,(H,22,23)(H,24,25).
What are the key properties of 1-benzyl-4-phenyl-4H-pyridine-3,5-dicarboxylic acid?
1-benzyl-4-phenyl-4H-pyridine-3,5-dicarboxylic acid has a molecular weight of 335.36 g/mol, XLogP of 3.22, 5 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-benzyl-4-phenyl-4H-pyridine-3,5-dicarboxylic acid is sourced from PubChem (CID 16738819), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).