dimethyl 1,4-diphenyl-4H-pyridine-3,5-dicarboxylate

C21H19NO4 — CID 3882042

IUPACdimethyl 1,4-diphenyl-4H-pyridine-3,5-dicarboxylate
SMILESCOC(=O)C1=CN(c2ccccc2)C=C(C(=O)OC)C1c1ccccc1
InChIInChI=1S/C21H19NO4/c1-25-20(23)17-13-22(16-11-7-4-8-12-16)14-18(21(24)26-2)19(17)15-9-5-3-6-10-15/h3-14,19H,1-2H3
InChIKeyNQJLALNPLKJJDJ-UHFFFAOYSA-N
MW349.39 g/mol
LogP3.40
Rot. Bonds4

About dimethyl 1,4-diphenyl-4H-pyridine-3,5-dicarboxylate

dimethyl 1,4-diphenyl-4H-pyridine-3,5-dicarboxylate (PubChem CID 3882042) has the molecular formula C21H19NO4 and a molecular weight of 349.39 g/mol. Its IUPAC name is dimethyl 1,4-diphenyl-4H-pyridine-3,5-dicarboxylate.

Molecular Properties

Compound Namedimethyl 1,4-diphenyl-4H-pyridine-3,5-dicarboxylate
PubChem CID3882042
Molecular FormulaC21H19NO4
Molecular Weight349.39 g/mol
Exact Mass349.13
IUPAC Namedimethyl 1,4-diphenyl-4H-pyridine-3,5-dicarboxylate
SMILESCOC(=O)C1=CN(c2ccccc2)C=C(C(=O)OC)C1c1ccccc1
InChIInChI=1S/C21H19NO4/c1-25-20(23)17-13-22(16-11-7-4-8-12-16)14-18(21(24)26-2)19(17)15-9-5-3-6-10-15/h3-14,19H,1-2H3
InChIKeyNQJLALNPLKJJDJ-UHFFFAOYSA-N
XLogP3.40
TPSA55.84 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500349.39
LogP ≤ 53.40
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of dimethyl 1,4-diphenyl-4H-pyridine-3,5-dicarboxylate?
The IUPAC name of dimethyl 1,4-diphenyl-4H-pyridine-3,5-dicarboxylate (CID 3882042) is dimethyl 1,4-diphenyl-4H-pyridine-3,5-dicarboxylate.
What is the SMILES notation for dimethyl 1,4-diphenyl-4H-pyridine-3,5-dicarboxylate?
The canonical SMILES for dimethyl 1,4-diphenyl-4H-pyridine-3,5-dicarboxylate is COC(=O)C1=CN(c2ccccc2)C=C(C(=O)OC)C1c1ccccc1.
What is the InChIKey of dimethyl 1,4-diphenyl-4H-pyridine-3,5-dicarboxylate?
The InChIKey is NQJLALNPLKJJDJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H19NO4/c1-25-20(23)17-13-22(16-11-7-4-8-12-16)14-18(21(24)26-2)19(17)15-9-5-3-6-10-15/h3-14,19H,1-2H3.
What are the key properties of dimethyl 1,4-diphenyl-4H-pyridine-3,5-dicarboxylate?
dimethyl 1,4-diphenyl-4H-pyridine-3,5-dicarboxylate has a molecular weight of 349.39 g/mol, XLogP of 3.40, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for dimethyl 1,4-diphenyl-4H-pyridine-3,5-dicarboxylate is sourced from PubChem (CID 3882042), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).