[2-[(5-methyl-1,2-oxazol-3-yl)amino]-2-oxoethyl] 4-(4-acetyloxyphenyl)benzoate

C21H18N2O6 — CID 2544848

IUPAC[2-[(5-methyl-1,2-oxazol-3-yl)amino]-2-oxoethyl] 4-(4-acetyloxyphenyl)benzoate
SMILESCC(=O)Oc1ccc(-c2ccc(C(=O)OCC(=O)Nc3cc(C)on3)cc2)cc1
InChIInChI=1S/C21H18N2O6/c1-13-11-19(23-29-13)22-20(25)12-27-21(26)17-5-3-15(4-6-17)16-7-9-18(10-8-16)28-14(2)24/h3-11H,12H2,1-2H3,(H,22,23,25)
InChIKeyAZKWZRXZAUTTDC-UHFFFAOYSA-N
MW394.38 g/mol
LogP3.37
Rot. Bonds6

About [2-[(5-methyl-1,2-oxazol-3-yl)amino]-2-oxoethyl] 4-(4-acetyloxyphenyl)benzoate

[2-[(5-methyl-1,2-oxazol-3-yl)amino]-2-oxoethyl] 4-(4-acetyloxyphenyl)benzoate (PubChem CID 2544848) has the molecular formula C21H18N2O6 and a molecular weight of 394.38 g/mol. Its IUPAC name is [2-[(5-methyl-1,2-oxazol-3-yl)amino]-2-oxoethyl] 4-(4-acetyloxyphenyl)benzoate.

Molecular Properties

Compound Name[2-[(5-methyl-1,2-oxazol-3-yl)amino]-2-oxoethyl] 4-(4-acetyloxyphenyl)benzoate
PubChem CID2544848
Molecular FormulaC21H18N2O6
Molecular Weight394.38 g/mol
Exact Mass394.12
IUPAC Name[2-[(5-methyl-1,2-oxazol-3-yl)amino]-2-oxoethyl] 4-(4-acetyloxyphenyl)benzoate
SMILESCC(=O)Oc1ccc(-c2ccc(C(=O)OCC(=O)Nc3cc(C)on3)cc2)cc1
InChIInChI=1S/C21H18N2O6/c1-13-11-19(23-29-13)22-20(25)12-27-21(26)17-5-3-15(4-6-17)16-7-9-18(10-8-16)28-14(2)24/h3-11H,12H2,1-2H3,(H,22,23,25)
InChIKeyAZKWZRXZAUTTDC-UHFFFAOYSA-N
XLogP3.37
TPSA107.73 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500394.38
LogP ≤ 53.37
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'phenol_ester', 'substructure': 'N/A'}

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Related Compounds

[2-(3-methylanilino)-2-oxoethyl] 4-(4-acetyloxyphenyl)benzoate
CID 7373696
[2-[(5-methyl-1,2-oxazol-3-yl)amino]-2-oxoethyl] 4-[(4-tert-butylphenoxy)methyl]benzoate
CID 7841024
(E)-4-[4-[2-[(5-methyl-1,2-oxazol-3-yl)amino]-2-oxoethoxy]carbonylanilino]-4-oxobut-2-enoic acid
CID 19059172
ethyl 4-(4-acetyloxyphenyl)benzoate
CID 122206053
[2-[(5-methyl-1,2-oxazol-3-yl)amino]-2-oxoethyl] 4-[[(2R)-butan-2-yl]sulfamoyl]benzoate
CID 7828201
[2-oxo-2-(propylcarbamoylamino)ethyl] 4-(4-acetyloxyphenyl)benzoate
CID 7807585
[2-[(5-methyl-1,2-oxazol-3-yl)amino]-2-oxoethyl] 4-[(4-bromophenyl)sulfonylamino]benzoate
CID 42978921
[2-[(5-methyl-1,2-oxazol-3-yl)amino]-2-oxoethyl] 4-[methyl(phenyl)sulfamoyl]benzoate
CID 16533371
[2-[(5-methyl-1,2-oxazol-3-yl)amino]-2-oxoethyl] 2,5-dimethoxybenzoate
CID 7561076
[2-[(5-methyl-1,2-oxazol-3-yl)amino]-2-oxoethyl] 2-(5-acetyl-2-methoxyphenyl)acetate
CID 8534474
[2-[(5-methyl-1,2-oxazol-3-yl)amino]-2-oxoethyl] 2-benzyl-1,3-dioxoisoindole-5-carboxylate
CID 2489583
[2-[(5-methyl-1,2-oxazol-3-yl)amino]-2-oxoethyl] 3-oxo-4H-1,4-benzothiazine-6-carboxylate
CID 16505925

Frequently Asked Questions

What is the IUPAC name of [2-[(5-methyl-1,2-oxazol-3-yl)amino]-2-oxoethyl] 4-(4-acetyloxyphenyl)benzoate?
The IUPAC name of [2-[(5-methyl-1,2-oxazol-3-yl)amino]-2-oxoethyl] 4-(4-acetyloxyphenyl)benzoate (CID 2544848) is [2-[(5-methyl-1,2-oxazol-3-yl)amino]-2-oxoethyl] 4-(4-acetyloxyphenyl)benzoate.
What is the SMILES notation for [2-[(5-methyl-1,2-oxazol-3-yl)amino]-2-oxoethyl] 4-(4-acetyloxyphenyl)benzoate?
The canonical SMILES for [2-[(5-methyl-1,2-oxazol-3-yl)amino]-2-oxoethyl] 4-(4-acetyloxyphenyl)benzoate is CC(=O)Oc1ccc(-c2ccc(C(=O)OCC(=O)Nc3cc(C)on3)cc2)cc1.
What is the InChIKey of [2-[(5-methyl-1,2-oxazol-3-yl)amino]-2-oxoethyl] 4-(4-acetyloxyphenyl)benzoate?
The InChIKey is AZKWZRXZAUTTDC-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H18N2O6/c1-13-11-19(23-29-13)22-20(25)12-27-21(26)17-5-3-15(4-6-17)16-7-9-18(10-8-16)28-14(2)24/h3-11H,12H2,1-2H3,(H,22,23,25).
What are the key properties of [2-[(5-methyl-1,2-oxazol-3-yl)amino]-2-oxoethyl] 4-(4-acetyloxyphenyl)benzoate?
[2-[(5-methyl-1,2-oxazol-3-yl)amino]-2-oxoethyl] 4-(4-acetyloxyphenyl)benzoate has a molecular weight of 394.38 g/mol, XLogP of 3.37, 6 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [2-[(5-methyl-1,2-oxazol-3-yl)amino]-2-oxoethyl] 4-(4-acetyloxyphenyl)benzoate is sourced from PubChem (CID 2544848), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).