methyl 3,5-diacetyl-2,6-dimethyl-1-(4-methylphenyl)-4H-pyridine-4-carboxylate

C20H23NO4 — CID 134843912

IUPACmethyl 3,5-diacetyl-2,6-dimethyl-1-(4-methylphenyl)-4H-pyridine-4-carboxylate
SMILESCOC(=O)C1C(C(C)=O)=C(C)N(c2ccc(C)cc2)C(C)=C1C(C)=O
InChIInChI=1S/C20H23NO4/c1-11-7-9-16(10-8-11)21-12(2)17(14(4)22)19(20(24)25-6)18(13(21)3)15(5)23/h7-10,19H,1-6H3
InChIKeyGBTMKZHJRFEVRD-UHFFFAOYSA-N
MW341.41 g/mol
LogP3.33
Rot. Bonds4

About methyl 3,5-diacetyl-2,6-dimethyl-1-(4-methylphenyl)-4H-pyridine-4-carboxylate

methyl 3,5-diacetyl-2,6-dimethyl-1-(4-methylphenyl)-4H-pyridine-4-carboxylate (PubChem CID 134843912) has the molecular formula C20H23NO4 and a molecular weight of 341.41 g/mol. Its IUPAC name is methyl 3,5-diacetyl-2,6-dimethyl-1-(4-methylphenyl)-4H-pyridine-4-carboxylate.

Molecular Properties

Compound Namemethyl 3,5-diacetyl-2,6-dimethyl-1-(4-methylphenyl)-4H-pyridine-4-carboxylate
PubChem CID134843912
Molecular FormulaC20H23NO4
Molecular Weight341.41 g/mol
Exact Mass341.16
IUPAC Namemethyl 3,5-diacetyl-2,6-dimethyl-1-(4-methylphenyl)-4H-pyridine-4-carboxylate
SMILESCOC(=O)C1C(C(C)=O)=C(C)N(c2ccc(C)cc2)C(C)=C1C(C)=O
InChIInChI=1S/C20H23NO4/c1-11-7-9-16(10-8-11)21-12(2)17(14(4)22)19(20(24)25-6)18(13(21)3)15(5)23/h7-10,19H,1-6H3
InChIKeyGBTMKZHJRFEVRD-UHFFFAOYSA-N
XLogP3.33
TPSA63.68 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 ≤ 53.33
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of methyl 3,5-diacetyl-2,6-dimethyl-1-(4-methylphenyl)-4H-pyridine-4-carboxylate?
The IUPAC name of methyl 3,5-diacetyl-2,6-dimethyl-1-(4-methylphenyl)-4H-pyridine-4-carboxylate (CID 134843912) is methyl 3,5-diacetyl-2,6-dimethyl-1-(4-methylphenyl)-4H-pyridine-4-carboxylate.
What is the SMILES notation for methyl 3,5-diacetyl-2,6-dimethyl-1-(4-methylphenyl)-4H-pyridine-4-carboxylate?
The canonical SMILES for methyl 3,5-diacetyl-2,6-dimethyl-1-(4-methylphenyl)-4H-pyridine-4-carboxylate is COC(=O)C1C(C(C)=O)=C(C)N(c2ccc(C)cc2)C(C)=C1C(C)=O.
What is the InChIKey of methyl 3,5-diacetyl-2,6-dimethyl-1-(4-methylphenyl)-4H-pyridine-4-carboxylate?
The InChIKey is GBTMKZHJRFEVRD-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H23NO4/c1-11-7-9-16(10-8-11)21-12(2)17(14(4)22)19(20(24)25-6)18(13(21)3)15(5)23/h7-10,19H,1-6H3.
What are the key properties of methyl 3,5-diacetyl-2,6-dimethyl-1-(4-methylphenyl)-4H-pyridine-4-carboxylate?
methyl 3,5-diacetyl-2,6-dimethyl-1-(4-methylphenyl)-4H-pyridine-4-carboxylate has a molecular weight of 341.41 g/mol, XLogP of 3.33, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3,5-diacetyl-2,6-dimethyl-1-(4-methylphenyl)-4H-pyridine-4-carboxylate is sourced from PubChem (CID 134843912), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).