bis(4-methylphenyl) pyridine-2,6-dicarboxylate

C21H17NO4 — CID 864874

IUPACbis(4-methylphenyl) pyridine-2,6-dicarboxylate
SMILESCc1ccc(OC(=O)c2cccc(C(=O)Oc3ccc(C)cc3)n2)cc1
InChIInChI=1S/C21H17NO4/c1-14-6-10-16(11-7-14)25-20(23)18-4-3-5-19(22-18)21(24)26-17-12-8-15(2)9-13-17/h3-13H,1-2H3
InChIKeyKMSVCYIJSZKARY-UHFFFAOYSA-N
MW347.37 g/mol
LogP4.14
Rot. Bonds4

About bis(4-methylphenyl) pyridine-2,6-dicarboxylate

bis(4-methylphenyl) pyridine-2,6-dicarboxylate (PubChem CID 864874) has the molecular formula C21H17NO4 and a molecular weight of 347.37 g/mol. Its IUPAC name is bis(4-methylphenyl) pyridine-2,6-dicarboxylate.

Molecular Properties

Compound Namebis(4-methylphenyl) pyridine-2,6-dicarboxylate
PubChem CID864874
Molecular FormulaC21H17NO4
Molecular Weight347.37 g/mol
Exact Mass347.12
IUPAC Namebis(4-methylphenyl) pyridine-2,6-dicarboxylate
SMILESCc1ccc(OC(=O)c2cccc(C(=O)Oc3ccc(C)cc3)n2)cc1
InChIInChI=1S/C21H17NO4/c1-14-6-10-16(11-7-14)25-20(23)18-4-3-5-19(22-18)21(24)26-17-12-8-15(2)9-13-17/h3-13H,1-2H3
InChIKeyKMSVCYIJSZKARY-UHFFFAOYSA-N
XLogP4.14
TPSA65.49 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500347.37
LogP ≤ 54.14
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'phenol_ester', 'substructure': 'N/A'}

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Related Compounds

6-(3-(Trifluoromethyl)phenoxy)picolinic acid
CID 4271775
(E)-3-((((6-(2-Carboxyethenyl)-5-((8-(4-methoxyphenyl)octyl)oxy)-2-pyridinyl)methyl)thio)methyl)benzoic acid
CID 6435820
3-Methylbut-2-enyl 4-methoxy-8-(3-methylbut-2-enoxy)quinoline-2-carboxylate
CID 46910769
3-Methylbut-2-enyl 4,8-bis(3-methylbut-2-enoxy)quinoline-2-carboxylate
CID 73602831
[4-[(E)-3-amino-2-cyano-3-oxoprop-1-enyl]phenyl] pyridine-2-carboxylate
CID 2312658
4-Nitrophenyl quinoline-2-carboxylate
CID 301065
Methyl 6-[3-(trifluoromethyl)phenoxy]-2-pyridinecarboxylate
CID 3314738
6-[4-(4-Fluorophenoxy)phenyl]pyridine-2-carboxamide
CID 9836230
Methyl 3-[4-[2-(5-methyl-2-phenyl-4-oxazolyl)ethoxy]phenyl]propionate
CID 10522854
3-(2-{6-(2-Carboxy-vinyl)-5-[6-(4-methoxy-phenyl)-hexyloxy]-pyridin-2-yl}-1-hydroxy-ethyl)-benzoic acid
CID 14977898
{[2-(Acetyloxy)benzoyl]oxy}methyl 6-[(Nitrooxy)methyl]pyridine-2-carboxylate
CID 25264572
4-(4-Methoxyphenyl)pyridine-2,6-dicarboxylic acid
CID 102499907

Frequently Asked Questions

What is the IUPAC name of bis(4-methylphenyl) pyridine-2,6-dicarboxylate?
The IUPAC name of bis(4-methylphenyl) pyridine-2,6-dicarboxylate (CID 864874) is bis(4-methylphenyl) pyridine-2,6-dicarboxylate.
What is the SMILES notation for bis(4-methylphenyl) pyridine-2,6-dicarboxylate?
The canonical SMILES for bis(4-methylphenyl) pyridine-2,6-dicarboxylate is Cc1ccc(OC(=O)c2cccc(C(=O)Oc3ccc(C)cc3)n2)cc1.
What is the InChIKey of bis(4-methylphenyl) pyridine-2,6-dicarboxylate?
The InChIKey is KMSVCYIJSZKARY-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H17NO4/c1-14-6-10-16(11-7-14)25-20(23)18-4-3-5-19(22-18)21(24)26-17-12-8-15(2)9-13-17/h3-13H,1-2H3.
What are the key properties of bis(4-methylphenyl) pyridine-2,6-dicarboxylate?
bis(4-methylphenyl) pyridine-2,6-dicarboxylate has a molecular weight of 347.37 g/mol, XLogP of 4.14, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for bis(4-methylphenyl) pyridine-2,6-dicarboxylate is sourced from PubChem (CID 864874), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).