dibenzyl pyridine-3,5-dicarboxylate

C21H17NO4 — CID 71230133

IUPACdibenzyl pyridine-3,5-dicarboxylate
SMILESO=C(OCc1ccccc1)c1cncc(C(=O)OCc2ccccc2)c1
InChIInChI=1S/C21H17NO4/c23-20(25-14-16-7-3-1-4-8-16)18-11-19(13-22-12-18)21(24)26-15-17-9-5-2-6-10-17/h1-13H,14-15H2
InChIKeyXKSYWHJZCQPRME-UHFFFAOYSA-N
MW347.37 g/mol
LogP3.80
Rot. Bonds6

About dibenzyl pyridine-3,5-dicarboxylate

dibenzyl pyridine-3,5-dicarboxylate (PubChem CID 71230133) has the molecular formula C21H17NO4 and a molecular weight of 347.37 g/mol. Its IUPAC name is dibenzyl pyridine-3,5-dicarboxylate.

Molecular Properties

Compound Namedibenzyl pyridine-3,5-dicarboxylate
PubChem CID71230133
Molecular FormulaC21H17NO4
Molecular Weight347.37 g/mol
Exact Mass347.12
IUPAC Namedibenzyl pyridine-3,5-dicarboxylate
SMILESO=C(OCc1ccccc1)c1cncc(C(=O)OCc2ccccc2)c1
InChIInChI=1S/C21H17NO4/c23-20(25-14-16-7-3-1-4-8-16)18-11-19(13-22-12-18)21(24)26-15-17-9-5-2-6-10-17/h1-13H,14-15H2
InChIKeyXKSYWHJZCQPRME-UHFFFAOYSA-N
XLogP3.80
TPSA65.49 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500347.37
LogP ≤ 53.80
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Analyze dibenzyl pyridine-3,5-dicarboxylate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

benzyl benzoate
CID 2345
benzyl 3-hydroxybenzoate
CID 11736317
benzyl 3,5-dimethylbenzoate
CID 54359872
benzyl 3,4,5-trihydroxybenzoate
CID 16656514
[4-(pyridine-3-carbonyloxymethyl)phenyl]methyl pyridine-3-carboxylate
CID 9413213
(4-phenylphenyl)methyl pyridine-3-carboxylate
CID 9414004
benzyl pyridine-3-carboxylate;2-hydroxybenzoic acid
CID 162157539
methyl 5-phenylmethoxypyridine-3-carboxylate
CID 57421820
benzyl 4-acetylbenzoate
CID 590101
4-O-benzyl 1-O-methyl benzene-1,4-dicarboxylate
CID 595908
benzyl acetate;benzyl benzoate
CID 158805672
benzyl benzoate;2-phenylacetic acid
CID 70386781

Frequently Asked Questions

What is the IUPAC name of dibenzyl pyridine-3,5-dicarboxylate?
The IUPAC name of dibenzyl pyridine-3,5-dicarboxylate (CID 71230133) is dibenzyl pyridine-3,5-dicarboxylate.
What is the SMILES notation for dibenzyl pyridine-3,5-dicarboxylate?
The canonical SMILES for dibenzyl pyridine-3,5-dicarboxylate is O=C(OCc1ccccc1)c1cncc(C(=O)OCc2ccccc2)c1.
What is the InChIKey of dibenzyl pyridine-3,5-dicarboxylate?
The InChIKey is XKSYWHJZCQPRME-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H17NO4/c23-20(25-14-16-7-3-1-4-8-16)18-11-19(13-22-12-18)21(24)26-15-17-9-5-2-6-10-17/h1-13H,14-15H2.
What are the key properties of dibenzyl pyridine-3,5-dicarboxylate?
dibenzyl pyridine-3,5-dicarboxylate has a molecular weight of 347.37 g/mol, XLogP of 3.80, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for dibenzyl pyridine-3,5-dicarboxylate is sourced from PubChem (CID 71230133), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).