ethyl 6-ethyl-1-(4-methylphenyl)-4-oxo-5-propanoylpyridine-3-carboxylate

C20H23NO4 — CID 139188841

IUPACethyl 6-ethyl-1-(4-methylphenyl)-4-oxo-5-propanoylpyridine-3-carboxylate
SMILESCCOC(=O)c1cn(-c2ccc(C)cc2)c(CC)c(C(=O)CC)c1=O
InChIInChI=1S/C20H23NO4/c1-5-16-18(17(22)6-2)19(23)15(20(24)25-7-3)12-21(16)14-10-8-13(4)9-11-14/h8-12H,5-7H2,1-4H3
InChIKeyHEKXNCHTOUTEHH-UHFFFAOYSA-N
MW341.41 g/mol
LogP3.48
Rot. Bonds6

About ethyl 6-ethyl-1-(4-methylphenyl)-4-oxo-5-propanoylpyridine-3-carboxylate

ethyl 6-ethyl-1-(4-methylphenyl)-4-oxo-5-propanoylpyridine-3-carboxylate (PubChem CID 139188841) has the molecular formula C20H23NO4 and a molecular weight of 341.41 g/mol. Its IUPAC name is ethyl 6-ethyl-1-(4-methylphenyl)-4-oxo-5-propanoylpyridine-3-carboxylate.

Molecular Properties

Compound Nameethyl 6-ethyl-1-(4-methylphenyl)-4-oxo-5-propanoylpyridine-3-carboxylate
PubChem CID139188841
Molecular FormulaC20H23NO4
Molecular Weight341.41 g/mol
Exact Mass341.16
IUPAC Nameethyl 6-ethyl-1-(4-methylphenyl)-4-oxo-5-propanoylpyridine-3-carboxylate
SMILESCCOC(=O)c1cn(-c2ccc(C)cc2)c(CC)c(C(=O)CC)c1=O
InChIInChI=1S/C20H23NO4/c1-5-16-18(17(22)6-2)19(23)15(20(24)25-7-3)12-21(16)14-10-8-13(4)9-11-14/h8-12H,5-7H2,1-4H3
InChIKeyHEKXNCHTOUTEHH-UHFFFAOYSA-N
XLogP3.48
TPSA65.37 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500341.41
LogP ≤ 53.48
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

2-Methoxyethyl 4-[4-(dimethylamino)phenyl]-2-methyl-5-oxo-1,4,5,6,7,8-hexahydroquinoline-3-carboxylate
CID 2855592
Ethyl 4-[4-(dimethylamino)phenyl]-2-methyl-5-oxo-1,4,5,6,7,8-hexahydroquinoline-3-carboxylate
CID 2848158
2-Methoxyethyl 4-[4-(diethylamino)phenyl]-2-methyl-5-oxo-1,4,5,6,7,8-hexahydroquinoline-3-carboxylate
CID 2854858
Methyl 3-butyryl-6,6-dimethyl-4-(methyl(phenyl)amino)-2-oxocyclohex-3-enecarboxylate
CID 2834726
ethyl 4-[(E)-2-[4-(dimethylamino)phenyl]ethenyl]-2-oxo-6-phenylcyclohex-3-ene-1-carboxylate
CID 6263418
3-[(E)-3-[4-(diethylamino)phenyl]prop-2-enoyl]-6-methylpyran-2,4-dione
CID 16196356
Propyl 4-[4-(dimethylamino)phenyl]-2-methyl-5-oxo-1,4,5,6,7,8-hexahydroquinoline-3-carboxylate
CID 647313
6-Methyl 3-propyl 4-[4-(dimethylamino)phenyl]-2,7-dimethyl-5-oxo-1,4,5,6,7,8-hexahydroquinoline-3,6-dicarboxylate
CID 647121
Ethyl 4-[4-(diethylamino)phenyl]-5-(ethoxycarbonyl)-2,6-dimethyl-1,4-dihydropy ridine-3-carboxylate
CID 1129001
Ethyl 2-benzoyl-3-[4-(dimethylamino)phenyl]prop-2-enoate
CID 367081
Ethyl 4-[4-(dimethylamino)phenyl]-2-ethyl-5-oxo-1,4,5,6,7,8-hexahydroquinoline-3-carboxylate
CID 2847555
3-Sec-butyl 6-methyl 4-[4-(dimethylamino)phenyl]-2,7-dimethyl-5-oxo-1,4,5,6,7,8-hexahydroquinoline-3,6-dicarboxylate
CID 3245170

Frequently Asked Questions

What is the IUPAC name of ethyl 6-ethyl-1-(4-methylphenyl)-4-oxo-5-propanoylpyridine-3-carboxylate?
The IUPAC name of ethyl 6-ethyl-1-(4-methylphenyl)-4-oxo-5-propanoylpyridine-3-carboxylate (CID 139188841) is ethyl 6-ethyl-1-(4-methylphenyl)-4-oxo-5-propanoylpyridine-3-carboxylate.
What is the SMILES notation for ethyl 6-ethyl-1-(4-methylphenyl)-4-oxo-5-propanoylpyridine-3-carboxylate?
The canonical SMILES for ethyl 6-ethyl-1-(4-methylphenyl)-4-oxo-5-propanoylpyridine-3-carboxylate is CCOC(=O)c1cn(-c2ccc(C)cc2)c(CC)c(C(=O)CC)c1=O.
What is the InChIKey of ethyl 6-ethyl-1-(4-methylphenyl)-4-oxo-5-propanoylpyridine-3-carboxylate?
The InChIKey is HEKXNCHTOUTEHH-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H23NO4/c1-5-16-18(17(22)6-2)19(23)15(20(24)25-7-3)12-21(16)14-10-8-13(4)9-11-14/h8-12H,5-7H2,1-4H3.
What are the key properties of ethyl 6-ethyl-1-(4-methylphenyl)-4-oxo-5-propanoylpyridine-3-carboxylate?
ethyl 6-ethyl-1-(4-methylphenyl)-4-oxo-5-propanoylpyridine-3-carboxylate has a molecular weight of 341.41 g/mol, XLogP of 3.48, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 6-ethyl-1-(4-methylphenyl)-4-oxo-5-propanoylpyridine-3-carboxylate is sourced from PubChem (CID 139188841), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).