methyl 5-(4-methylphenyl)-1-(oxan-4-ylmethyl)-2-oxopyridine-3-carboxylate

C20H23NO4 — CID 139329629

IUPACmethyl 5-(4-methylphenyl)-1-(oxan-4-ylmethyl)-2-oxopyridine-3-carboxylate
SMILESCOC(=O)c1cc(-c2ccc(C)cc2)cn(CC2CCOCC2)c1=O
InChIInChI=1S/C20H23NO4/c1-14-3-5-16(6-4-14)17-11-18(20(23)24-2)19(22)21(13-17)12-15-7-9-25-10-8-15/h3-6,11,13,15H,7-10,12H2,1-2H3
InChIKeyNBYKTUBQDZYNBJ-UHFFFAOYSA-N
MW341.41 g/mol
LogP3.04
Rot. Bonds4

About methyl 5-(4-methylphenyl)-1-(oxan-4-ylmethyl)-2-oxopyridine-3-carboxylate

methyl 5-(4-methylphenyl)-1-(oxan-4-ylmethyl)-2-oxopyridine-3-carboxylate (PubChem CID 139329629) has the molecular formula C20H23NO4 and a molecular weight of 341.41 g/mol. Its IUPAC name is methyl 5-(4-methylphenyl)-1-(oxan-4-ylmethyl)-2-oxopyridine-3-carboxylate.

Molecular Properties

Compound Namemethyl 5-(4-methylphenyl)-1-(oxan-4-ylmethyl)-2-oxopyridine-3-carboxylate
PubChem CID139329629
Molecular FormulaC20H23NO4
Molecular Weight341.41 g/mol
Exact Mass341.16
IUPAC Namemethyl 5-(4-methylphenyl)-1-(oxan-4-ylmethyl)-2-oxopyridine-3-carboxylate
SMILESCOC(=O)c1cc(-c2ccc(C)cc2)cn(CC2CCOCC2)c1=O
InChIInChI=1S/C20H23NO4/c1-14-3-5-16(6-4-14)17-11-18(20(23)24-2)19(22)21(13-17)12-15-7-9-25-10-8-15/h3-6,11,13,15H,7-10,12H2,1-2H3
InChIKeyNBYKTUBQDZYNBJ-UHFFFAOYSA-N
XLogP3.04
TPSA57.53 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500341.41
LogP ≤ 53.04
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of methyl 5-(4-methylphenyl)-1-(oxan-4-ylmethyl)-2-oxopyridine-3-carboxylate?
The IUPAC name of methyl 5-(4-methylphenyl)-1-(oxan-4-ylmethyl)-2-oxopyridine-3-carboxylate (CID 139329629) is methyl 5-(4-methylphenyl)-1-(oxan-4-ylmethyl)-2-oxopyridine-3-carboxylate.
What is the SMILES notation for methyl 5-(4-methylphenyl)-1-(oxan-4-ylmethyl)-2-oxopyridine-3-carboxylate?
The canonical SMILES for methyl 5-(4-methylphenyl)-1-(oxan-4-ylmethyl)-2-oxopyridine-3-carboxylate is COC(=O)c1cc(-c2ccc(C)cc2)cn(CC2CCOCC2)c1=O.
What is the InChIKey of methyl 5-(4-methylphenyl)-1-(oxan-4-ylmethyl)-2-oxopyridine-3-carboxylate?
The InChIKey is NBYKTUBQDZYNBJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H23NO4/c1-14-3-5-16(6-4-14)17-11-18(20(23)24-2)19(22)21(13-17)12-15-7-9-25-10-8-15/h3-6,11,13,15H,7-10,12H2,1-2H3.
What are the key properties of methyl 5-(4-methylphenyl)-1-(oxan-4-ylmethyl)-2-oxopyridine-3-carboxylate?
methyl 5-(4-methylphenyl)-1-(oxan-4-ylmethyl)-2-oxopyridine-3-carboxylate has a molecular weight of 341.41 g/mol, XLogP of 3.04, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 5-(4-methylphenyl)-1-(oxan-4-ylmethyl)-2-oxopyridine-3-carboxylate is sourced from PubChem (CID 139329629), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).