[1-oxo-1-(2,4,6-trimethylanilino)propan-2-yl] 3-hydroxy-4-methylbenzoate

C20H23NO4 — CID 46660481

IUPAC[1-oxo-1-(2,4,6-trimethylanilino)propan-2-yl] 3-hydroxy-4-methylbenzoate
SMILESCc1cc(C)c(NC(=O)C(C)OC(=O)c2ccc(C)c(O)c2)c(C)c1
InChIInChI=1S/C20H23NO4/c1-11-8-13(3)18(14(4)9-11)21-19(23)15(5)25-20(24)16-7-6-12(2)17(22)10-16/h6-10,15,22H,1-5H3,(H,21,23)
InChIKeyXEQSREPBWCDLLQ-UHFFFAOYSA-N
MW341.41 g/mol
LogP3.81
Rot. Bonds4

About [1-oxo-1-(2,4,6-trimethylanilino)propan-2-yl] 3-hydroxy-4-methylbenzoate

[1-oxo-1-(2,4,6-trimethylanilino)propan-2-yl] 3-hydroxy-4-methylbenzoate (PubChem CID 46660481) has the molecular formula C20H23NO4 and a molecular weight of 341.41 g/mol. Its IUPAC name is [1-oxo-1-(2,4,6-trimethylanilino)propan-2-yl] 3-hydroxy-4-methylbenzoate.

Molecular Properties

Compound Name[1-oxo-1-(2,4,6-trimethylanilino)propan-2-yl] 3-hydroxy-4-methylbenzoate
PubChem CID46660481
Molecular FormulaC20H23NO4
Molecular Weight341.41 g/mol
Exact Mass341.16
IUPAC Name[1-oxo-1-(2,4,6-trimethylanilino)propan-2-yl] 3-hydroxy-4-methylbenzoate
SMILESCc1cc(C)c(NC(=O)C(C)OC(=O)c2ccc(C)c(O)c2)c(C)c1
InChIInChI=1S/C20H23NO4/c1-11-8-13(3)18(14(4)9-11)21-19(23)15(5)25-20(24)16-7-6-12(2)17(22)10-16/h6-10,15,22H,1-5H3,(H,21,23)
InChIKeyXEQSREPBWCDLLQ-UHFFFAOYSA-N
XLogP3.81
TPSA75.63 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500341.41
LogP ≤ 53.81
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

[(2S)-1-(2-chloro-4,6-dimethylanilino)-1-oxopropan-2-yl] 3-hydroxy-4-methylbenzoate
CID 35676111
[(2R)-1-oxo-1-(2,4,6-trimethylanilino)propan-2-yl] 4-hydroxybenzoate
CID 2624914
[(2S)-1-oxo-1-(2,4,6-trimethylanilino)propan-2-yl] 4-bromobenzoate
CID 7478049
[(2S)-1-oxo-1-(2,4,6-trimethylanilino)propan-2-yl] 4-propan-2-ylbenzoate
CID 7969319
[(2S)-1-oxo-1-(2,4,6-trimethylanilino)propan-2-yl] 4-(hydroxymethyl)benzoate
CID 2538186
[(2R)-1-oxo-1-(2,4,6-trimethylanilino)propan-2-yl] 4-methylsulfonylbenzoate
CID 2674531
[(2R)-1-oxo-1-(2,4,6-trimethylanilino)propan-2-yl] 4-(methoxymethyl)benzoate
CID 7588186
[1-oxo-1-(2,4,6-trimethylanilino)propan-2-yl] 2-methylbenzoate
CID 5101564
[(2S)-1-(2-methoxy-5-methylanilino)-1-oxopropan-2-yl] 3-hydroxy-4-methylbenzoate
CID 40812049
[1-(2-acetylanilino)-1-oxopropan-2-yl] 3-hydroxy-4-methylbenzoate
CID 17417404
[(2R)-1-oxo-1-(2,4,6-trimethylanilino)propan-2-yl] 3-(trifluoromethyl)benzoate
CID 2557084
[(2R)-1-oxo-1-(2,4,6-trimethylanilino)propan-2-yl] 1,3-benzothiazole-6-carboxylate
CID 2596907

Frequently Asked Questions

What is the IUPAC name of [1-oxo-1-(2,4,6-trimethylanilino)propan-2-yl] 3-hydroxy-4-methylbenzoate?
The IUPAC name of [1-oxo-1-(2,4,6-trimethylanilino)propan-2-yl] 3-hydroxy-4-methylbenzoate (CID 46660481) is [1-oxo-1-(2,4,6-trimethylanilino)propan-2-yl] 3-hydroxy-4-methylbenzoate.
What is the SMILES notation for [1-oxo-1-(2,4,6-trimethylanilino)propan-2-yl] 3-hydroxy-4-methylbenzoate?
The canonical SMILES for [1-oxo-1-(2,4,6-trimethylanilino)propan-2-yl] 3-hydroxy-4-methylbenzoate is Cc1cc(C)c(NC(=O)C(C)OC(=O)c2ccc(C)c(O)c2)c(C)c1.
What is the InChIKey of [1-oxo-1-(2,4,6-trimethylanilino)propan-2-yl] 3-hydroxy-4-methylbenzoate?
The InChIKey is XEQSREPBWCDLLQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H23NO4/c1-11-8-13(3)18(14(4)9-11)21-19(23)15(5)25-20(24)16-7-6-12(2)17(22)10-16/h6-10,15,22H,1-5H3,(H,21,23).
What are the key properties of [1-oxo-1-(2,4,6-trimethylanilino)propan-2-yl] 3-hydroxy-4-methylbenzoate?
[1-oxo-1-(2,4,6-trimethylanilino)propan-2-yl] 3-hydroxy-4-methylbenzoate has a molecular weight of 341.41 g/mol, XLogP of 3.81, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [1-oxo-1-(2,4,6-trimethylanilino)propan-2-yl] 3-hydroxy-4-methylbenzoate is sourced from PubChem (CID 46660481), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).