[2-(3,4-dimethylphenyl)-2-oxoethyl] 2-ethoxypyridine-3-carboxylate

C18H19NO4 — CID 2347085

IUPAC[2-(3,4-dimethylphenyl)-2-oxoethyl] 2-ethoxypyridine-3-carboxylate
SMILESCCOc1ncccc1C(=O)OCC(=O)c1ccc(C)c(C)c1
InChIInChI=1S/C18H19NO4/c1-4-22-17-15(6-5-9-19-17)18(21)23-11-16(20)14-8-7-12(2)13(3)10-14/h5-10H,4,11H2,1-3H3
InChIKeyFJKJTRQSDOXALG-UHFFFAOYSA-N
MW313.35 g/mol
LogP3.14
Rot. Bonds6

About [2-(3,4-dimethylphenyl)-2-oxoethyl] 2-ethoxypyridine-3-carboxylate

[2-(3,4-dimethylphenyl)-2-oxoethyl] 2-ethoxypyridine-3-carboxylate (PubChem CID 2347085) has the molecular formula C18H19NO4 and a molecular weight of 313.35 g/mol. Its IUPAC name is [2-(3,4-dimethylphenyl)-2-oxoethyl] 2-ethoxypyridine-3-carboxylate.

Molecular Properties

Compound Name[2-(3,4-dimethylphenyl)-2-oxoethyl] 2-ethoxypyridine-3-carboxylate
PubChem CID2347085
Molecular FormulaC18H19NO4
Molecular Weight313.35 g/mol
Exact Mass313.13
IUPAC Name[2-(3,4-dimethylphenyl)-2-oxoethyl] 2-ethoxypyridine-3-carboxylate
SMILESCCOc1ncccc1C(=O)OCC(=O)c1ccc(C)c(C)c1
InChIInChI=1S/C18H19NO4/c1-4-22-17-15(6-5-9-19-17)18(21)23-11-16(20)14-8-7-12(2)13(3)10-14/h5-10H,4,11H2,1-3H3
InChIKeyFJKJTRQSDOXALG-UHFFFAOYSA-N
XLogP3.14
TPSA65.49 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500313.35
LogP ≤ 53.14
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

3-Pyridinecarboxylic acid, 2-phenoxy-, methyl ester
CID 215890
[2-(3,4-Dimethoxyphenyl)-2-oxoethyl] 2-ethoxypyridine-3-carboxylate
CID 2106027
[2-(Benzylamino)-2-oxoethyl] 2-ethoxypyridine-3-carboxylate
CID 2346507
[2-[(4-Methoxycarbonylphenyl)methylamino]-2-oxoethyl] 2-ethoxypyridine-3-carboxylate
CID 2359496
(4-Tert-butyl-2,6-dimethylphenyl)methyl pyridine-3-carboxylate
CID 2361914
[2-Oxo-2-(2,4,6-trimethylphenyl)ethyl] 2-chloropyridine-3-carboxylate
CID 2444893
[2-(2-Methoxyphenyl)-2-oxoethyl] 6-chloropyridine-3-carboxylate
CID 8017419
[(2S,4aR,6aR,7R,9S,10aS,10bR)-2-(furan-3-yl)-7-methoxycarbonyl-6a,10b-dimethyl-4,10-dioxo-2,4a,5,6,7,8,9,10a-octahydro-1H-benzo[f]isochromen-9-yl] pyridine-3-carboxylate
CID 44398175
6-[4-(4-Acetyl-3-hydroxy-2-propyl-phenoxymethyl)-phenoxy]-nicotinic acid
CID 59599515
2-(Methoxycarbonyl)phenyl nicotinate
CID 571558
4-Tert-butylphenyl nicotinate
CID 765763
2-(Phenoxycarbonyl)phenyl nicotinate
CID 836329

Frequently Asked Questions

What is the IUPAC name of [2-(3,4-dimethylphenyl)-2-oxoethyl] 2-ethoxypyridine-3-carboxylate?
The IUPAC name of [2-(3,4-dimethylphenyl)-2-oxoethyl] 2-ethoxypyridine-3-carboxylate (CID 2347085) is [2-(3,4-dimethylphenyl)-2-oxoethyl] 2-ethoxypyridine-3-carboxylate.
What is the SMILES notation for [2-(3,4-dimethylphenyl)-2-oxoethyl] 2-ethoxypyridine-3-carboxylate?
The canonical SMILES for [2-(3,4-dimethylphenyl)-2-oxoethyl] 2-ethoxypyridine-3-carboxylate is CCOc1ncccc1C(=O)OCC(=O)c1ccc(C)c(C)c1.
What is the InChIKey of [2-(3,4-dimethylphenyl)-2-oxoethyl] 2-ethoxypyridine-3-carboxylate?
The InChIKey is FJKJTRQSDOXALG-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H19NO4/c1-4-22-17-15(6-5-9-19-17)18(21)23-11-16(20)14-8-7-12(2)13(3)10-14/h5-10H,4,11H2,1-3H3.
What are the key properties of [2-(3,4-dimethylphenyl)-2-oxoethyl] 2-ethoxypyridine-3-carboxylate?
[2-(3,4-dimethylphenyl)-2-oxoethyl] 2-ethoxypyridine-3-carboxylate has a molecular weight of 313.35 g/mol, XLogP of 3.14, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(3,4-dimethylphenyl)-2-oxoethyl] 2-ethoxypyridine-3-carboxylate is sourced from PubChem (CID 2347085), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).