methyl 1,4-dibenzyl-2-oxopyridine-3-carboxylate

C21H19NO3 — CID 57390343

IUPACmethyl 1,4-dibenzyl-2-oxopyridine-3-carboxylate
SMILESCOC(=O)c1c(Cc2ccccc2)ccn(Cc2ccccc2)c1=O
InChIInChI=1S/C21H19NO3/c1-25-21(24)19-18(14-16-8-4-2-5-9-16)12-13-22(20(19)23)15-17-10-6-3-7-11-17/h2-13H,14-15H2,1H3
InChIKeyBKIOQBJNNVQJRU-UHFFFAOYSA-N
MW333.39 g/mol
LogP3.27
Rot. Bonds5

About methyl 1,4-dibenzyl-2-oxopyridine-3-carboxylate

methyl 1,4-dibenzyl-2-oxopyridine-3-carboxylate (PubChem CID 57390343) has the molecular formula C21H19NO3 and a molecular weight of 333.39 g/mol. Its IUPAC name is methyl 1,4-dibenzyl-2-oxopyridine-3-carboxylate.

Molecular Properties

Compound Namemethyl 1,4-dibenzyl-2-oxopyridine-3-carboxylate
PubChem CID57390343
Molecular FormulaC21H19NO3
Molecular Weight333.39 g/mol
Exact Mass333.14
IUPAC Namemethyl 1,4-dibenzyl-2-oxopyridine-3-carboxylate
SMILESCOC(=O)c1c(Cc2ccccc2)ccn(Cc2ccccc2)c1=O
InChIInChI=1S/C21H19NO3/c1-25-21(24)19-18(14-16-8-4-2-5-9-16)12-13-22(20(19)23)15-17-10-6-3-7-11-17/h2-13H,14-15H2,1H3
InChIKeyBKIOQBJNNVQJRU-UHFFFAOYSA-N
XLogP3.27
TPSA48.30 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500333.39
LogP ≤ 53.27
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of methyl 1,4-dibenzyl-2-oxopyridine-3-carboxylate?
The IUPAC name of methyl 1,4-dibenzyl-2-oxopyridine-3-carboxylate (CID 57390343) is methyl 1,4-dibenzyl-2-oxopyridine-3-carboxylate.
What is the SMILES notation for methyl 1,4-dibenzyl-2-oxopyridine-3-carboxylate?
The canonical SMILES for methyl 1,4-dibenzyl-2-oxopyridine-3-carboxylate is COC(=O)c1c(Cc2ccccc2)ccn(Cc2ccccc2)c1=O.
What is the InChIKey of methyl 1,4-dibenzyl-2-oxopyridine-3-carboxylate?
The InChIKey is BKIOQBJNNVQJRU-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H19NO3/c1-25-21(24)19-18(14-16-8-4-2-5-9-16)12-13-22(20(19)23)15-17-10-6-3-7-11-17/h2-13H,14-15H2,1H3.
What are the key properties of methyl 1,4-dibenzyl-2-oxopyridine-3-carboxylate?
methyl 1,4-dibenzyl-2-oxopyridine-3-carboxylate has a molecular weight of 333.39 g/mol, XLogP of 3.27, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 1,4-dibenzyl-2-oxopyridine-3-carboxylate is sourced from PubChem (CID 57390343), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).