[1-oxo-1-(2,4,5-trimethylphenyl)propan-2-yl] pyridine-2-carboxylate

C18H19NO3 — CID 24686057

IUPAC[1-oxo-1-(2,4,5-trimethylphenyl)propan-2-yl] pyridine-2-carboxylate
SMILESCc1cc(C)c(C(=O)C(C)OC(=O)c2ccccn2)cc1C
InChIInChI=1S/C18H19NO3/c1-11-9-13(3)15(10-12(11)2)17(20)14(4)22-18(21)16-7-5-6-8-19-16/h5-10,14H,1-4H3
InChIKeyDXJDQKRNPUURNE-UHFFFAOYSA-N
MW297.35 g/mol
LogP3.44
Rot. Bonds4

About [1-oxo-1-(2,4,5-trimethylphenyl)propan-2-yl] pyridine-2-carboxylate

[1-oxo-1-(2,4,5-trimethylphenyl)propan-2-yl] pyridine-2-carboxylate (PubChem CID 24686057) has the molecular formula C18H19NO3 and a molecular weight of 297.35 g/mol. Its IUPAC name is [1-oxo-1-(2,4,5-trimethylphenyl)propan-2-yl] pyridine-2-carboxylate.

Molecular Properties

Compound Name[1-oxo-1-(2,4,5-trimethylphenyl)propan-2-yl] pyridine-2-carboxylate
PubChem CID24686057
Molecular FormulaC18H19NO3
Molecular Weight297.35 g/mol
Exact Mass297.14
IUPAC Name[1-oxo-1-(2,4,5-trimethylphenyl)propan-2-yl] pyridine-2-carboxylate
SMILESCc1cc(C)c(C(=O)C(C)OC(=O)c2ccccn2)cc1C
InChIInChI=1S/C18H19NO3/c1-11-9-13(3)15(10-12(11)2)17(20)14(4)22-18(21)16-7-5-6-8-19-16/h5-10,14H,1-4H3
InChIKeyDXJDQKRNPUURNE-UHFFFAOYSA-N
XLogP3.44
TPSA56.26 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500297.35
LogP ≤ 53.44
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of [1-oxo-1-(2,4,5-trimethylphenyl)propan-2-yl] pyridine-2-carboxylate?
The IUPAC name of [1-oxo-1-(2,4,5-trimethylphenyl)propan-2-yl] pyridine-2-carboxylate (CID 24686057) is [1-oxo-1-(2,4,5-trimethylphenyl)propan-2-yl] pyridine-2-carboxylate.
What is the SMILES notation for [1-oxo-1-(2,4,5-trimethylphenyl)propan-2-yl] pyridine-2-carboxylate?
The canonical SMILES for [1-oxo-1-(2,4,5-trimethylphenyl)propan-2-yl] pyridine-2-carboxylate is Cc1cc(C)c(C(=O)C(C)OC(=O)c2ccccn2)cc1C.
What is the InChIKey of [1-oxo-1-(2,4,5-trimethylphenyl)propan-2-yl] pyridine-2-carboxylate?
The InChIKey is DXJDQKRNPUURNE-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H19NO3/c1-11-9-13(3)15(10-12(11)2)17(20)14(4)22-18(21)16-7-5-6-8-19-16/h5-10,14H,1-4H3.
What are the key properties of [1-oxo-1-(2,4,5-trimethylphenyl)propan-2-yl] pyridine-2-carboxylate?
[1-oxo-1-(2,4,5-trimethylphenyl)propan-2-yl] pyridine-2-carboxylate has a molecular weight of 297.35 g/mol, XLogP of 3.44, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [1-oxo-1-(2,4,5-trimethylphenyl)propan-2-yl] pyridine-2-carboxylate is sourced from PubChem (CID 24686057), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).