ethyl 1-benzoyl-4-benzyl-2H-pyridine-5-carboxylate

C22H21NO3 — CID 134881187

IUPACethyl 1-benzoyl-4-benzyl-2H-pyridine-5-carboxylate
SMILESCCOC(=O)C1=CN(C(=O)c2ccccc2)CC=C1Cc1ccccc1
InChIInChI=1S/C22H21NO3/c1-2-26-22(25)20-16-23(21(24)18-11-7-4-8-12-18)14-13-19(20)15-17-9-5-3-6-10-17/h3-13,16H,2,14-15H2,1H3
InChIKeySLGBXCWGBSNNGF-UHFFFAOYSA-N
MW347.41 g/mol
LogP3.76
Rot. Bonds5

About ethyl 1-benzoyl-4-benzyl-2H-pyridine-5-carboxylate

ethyl 1-benzoyl-4-benzyl-2H-pyridine-5-carboxylate (PubChem CID 134881187) has the molecular formula C22H21NO3 and a molecular weight of 347.41 g/mol. Its IUPAC name is ethyl 1-benzoyl-4-benzyl-2H-pyridine-5-carboxylate.

Molecular Properties

Compound Nameethyl 1-benzoyl-4-benzyl-2H-pyridine-5-carboxylate
PubChem CID134881187
Molecular FormulaC22H21NO3
Molecular Weight347.41 g/mol
Exact Mass347.15
IUPAC Nameethyl 1-benzoyl-4-benzyl-2H-pyridine-5-carboxylate
SMILESCCOC(=O)C1=CN(C(=O)c2ccccc2)CC=C1Cc1ccccc1
InChIInChI=1S/C22H21NO3/c1-2-26-22(25)20-16-23(21(24)18-11-7-4-8-12-18)14-13-19(20)15-17-9-5-3-6-10-17/h3-13,16H,2,14-15H2,1H3
InChIKeySLGBXCWGBSNNGF-UHFFFAOYSA-N
XLogP3.76
TPSA46.61 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500347.41
LogP ≤ 53.76
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of ethyl 1-benzoyl-4-benzyl-2H-pyridine-5-carboxylate?
The IUPAC name of ethyl 1-benzoyl-4-benzyl-2H-pyridine-5-carboxylate (CID 134881187) is ethyl 1-benzoyl-4-benzyl-2H-pyridine-5-carboxylate.
What is the SMILES notation for ethyl 1-benzoyl-4-benzyl-2H-pyridine-5-carboxylate?
The canonical SMILES for ethyl 1-benzoyl-4-benzyl-2H-pyridine-5-carboxylate is CCOC(=O)C1=CN(C(=O)c2ccccc2)CC=C1Cc1ccccc1.
What is the InChIKey of ethyl 1-benzoyl-4-benzyl-2H-pyridine-5-carboxylate?
The InChIKey is SLGBXCWGBSNNGF-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H21NO3/c1-2-26-22(25)20-16-23(21(24)18-11-7-4-8-12-18)14-13-19(20)15-17-9-5-3-6-10-17/h3-13,16H,2,14-15H2,1H3.
What are the key properties of ethyl 1-benzoyl-4-benzyl-2H-pyridine-5-carboxylate?
ethyl 1-benzoyl-4-benzyl-2H-pyridine-5-carboxylate has a molecular weight of 347.41 g/mol, XLogP of 3.76, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 1-benzoyl-4-benzyl-2H-pyridine-5-carboxylate is sourced from PubChem (CID 134881187), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).