dibenzyl pyridine-2,6-dicarboxylate

C21H17NO4 — CID 708731

IUPACdibenzyl pyridine-2,6-dicarboxylate
SMILESO=C(OCc1ccccc1)c1cccc(C(=O)OCc2ccccc2)n1
InChIInChI=1S/C21H17NO4/c23-20(25-14-16-8-3-1-4-9-16)18-12-7-13-19(22-18)21(24)26-15-17-10-5-2-6-11-17/h1-13H,14-15H2
InChIKeyPPOSRNIJDUKFEM-UHFFFAOYSA-N
MW347.37 g/mol
LogP3.80
Rot. Bonds6

About dibenzyl pyridine-2,6-dicarboxylate

dibenzyl pyridine-2,6-dicarboxylate (PubChem CID 708731) has the molecular formula C21H17NO4 and a molecular weight of 347.37 g/mol. Its IUPAC name is dibenzyl pyridine-2,6-dicarboxylate.

Molecular Properties

Compound Namedibenzyl pyridine-2,6-dicarboxylate
PubChem CID708731
Molecular FormulaC21H17NO4
Molecular Weight347.37 g/mol
Exact Mass347.12
IUPAC Namedibenzyl pyridine-2,6-dicarboxylate
SMILESO=C(OCc1ccccc1)c1cccc(C(=O)OCc2ccccc2)n1
InChIInChI=1S/C21H17NO4/c23-20(25-14-16-8-3-1-4-9-16)18-12-7-13-19(22-18)21(24)26-15-17-10-5-2-6-11-17/h1-13H,14-15H2
InChIKeyPPOSRNIJDUKFEM-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

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Related Compounds

Diethyl dipicolinate
CID 254510
6-(Methoxycarbonyl)pyridine-2-carboxylic acid
CID 4019172
Dibutyl pyridine-2,6-dicarboxylate
CID 96561
4-Phenylpyridine-2,6-dicarboxylic acid
CID 12843432
Dimethyl pyridine-2,6-carboxylate
CID 79549
6-Phenylpyridine-2-carboxylic Acid
CID 2762884
2-Oxo-2-phenylethyl quinoline-2-carboxylate
CID 1158601
2-Quinolinecarboxylic acid (1-oxo-1-phenylpropan-2-yl) ester
CID 3151561
Ethyl 3,4-dimethylquinoline-2-carboxylate;hydrochloride
CID 16196364
[2-(Dimethylamino)-2-oxo-1-phenylethyl] quinoline-2-carboxylate
CID 16279786
Methyl 6-[(4-methylphenyl)carbamoyl]pyridine-2-carboxylate
CID 3243117
Methyl 6-(6-(7-Phenylheptanoyl)-pyridazin-3-yl)-picolinate
CID 24950528

Frequently Asked Questions

What is the IUPAC name of dibenzyl pyridine-2,6-dicarboxylate?
The IUPAC name of dibenzyl pyridine-2,6-dicarboxylate (CID 708731) is dibenzyl pyridine-2,6-dicarboxylate.
What is the SMILES notation for dibenzyl pyridine-2,6-dicarboxylate?
The canonical SMILES for dibenzyl pyridine-2,6-dicarboxylate is O=C(OCc1ccccc1)c1cccc(C(=O)OCc2ccccc2)n1.
What is the InChIKey of dibenzyl pyridine-2,6-dicarboxylate?
The InChIKey is PPOSRNIJDUKFEM-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H17NO4/c23-20(25-14-16-8-3-1-4-9-16)18-12-7-13-19(22-18)21(24)26-15-17-10-5-2-6-11-17/h1-13H,14-15H2.
What are the key properties of dibenzyl pyridine-2,6-dicarboxylate?
dibenzyl pyridine-2,6-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-2,6-dicarboxylate is sourced from PubChem (CID 708731), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).