dibenzyl 4,6-dimethylpyridine-2,3-dicarboxylate

C23H21NO4 — CID 170190396

IUPACdibenzyl 4,6-dimethylpyridine-2,3-dicarboxylate
SMILESCc1cc(C)c(C(=O)OCc2ccccc2)c(C(=O)OCc2ccccc2)n1
InChIInChI=1S/C23H21NO4/c1-16-13-17(2)24-21(23(26)28-15-19-11-7-4-8-12-19)20(16)22(25)27-14-18-9-5-3-6-10-18/h3-13H,14-15H2,1-2H3
InChIKeyYVNWKRKNOZWVCX-UHFFFAOYSA-N
MW375.42 g/mol
LogP4.41
Rot. Bonds6

About dibenzyl 4,6-dimethylpyridine-2,3-dicarboxylate

dibenzyl 4,6-dimethylpyridine-2,3-dicarboxylate (PubChem CID 170190396) has the molecular formula C23H21NO4 and a molecular weight of 375.42 g/mol. Its IUPAC name is dibenzyl 4,6-dimethylpyridine-2,3-dicarboxylate.

Molecular Properties

Compound Namedibenzyl 4,6-dimethylpyridine-2,3-dicarboxylate
PubChem CID170190396
Molecular FormulaC23H21NO4
Molecular Weight375.42 g/mol
Exact Mass375.15
IUPAC Namedibenzyl 4,6-dimethylpyridine-2,3-dicarboxylate
SMILESCc1cc(C)c(C(=O)OCc2ccccc2)c(C(=O)OCc2ccccc2)n1
InChIInChI=1S/C23H21NO4/c1-16-13-17(2)24-21(23(26)28-15-19-11-7-4-8-12-19)20(16)22(25)27-14-18-9-5-3-6-10-18/h3-13H,14-15H2,1-2H3
InChIKeyYVNWKRKNOZWVCX-UHFFFAOYSA-N
XLogP4.41
TPSA65.49 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500375.42
LogP ≤ 54.41
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of dibenzyl 4,6-dimethylpyridine-2,3-dicarboxylate?
The IUPAC name of dibenzyl 4,6-dimethylpyridine-2,3-dicarboxylate (CID 170190396) is dibenzyl 4,6-dimethylpyridine-2,3-dicarboxylate.
What is the SMILES notation for dibenzyl 4,6-dimethylpyridine-2,3-dicarboxylate?
The canonical SMILES for dibenzyl 4,6-dimethylpyridine-2,3-dicarboxylate is Cc1cc(C)c(C(=O)OCc2ccccc2)c(C(=O)OCc2ccccc2)n1.
What is the InChIKey of dibenzyl 4,6-dimethylpyridine-2,3-dicarboxylate?
The InChIKey is YVNWKRKNOZWVCX-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H21NO4/c1-16-13-17(2)24-21(23(26)28-15-19-11-7-4-8-12-19)20(16)22(25)27-14-18-9-5-3-6-10-18/h3-13H,14-15H2,1-2H3.
What are the key properties of dibenzyl 4,6-dimethylpyridine-2,3-dicarboxylate?
dibenzyl 4,6-dimethylpyridine-2,3-dicarboxylate has a molecular weight of 375.42 g/mol, XLogP of 4.41, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for dibenzyl 4,6-dimethylpyridine-2,3-dicarboxylate is sourced from PubChem (CID 170190396), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).