[3-(5-methyl-1,2-oxazol-3-yl)-2-oxobut-3-enyl] 2-benzamido-2-phenylacetate

C23H20N2O5 — CID 155149412

IUPAC[3-(5-methyl-1,2-oxazol-3-yl)-2-oxobut-3-enyl] 2-benzamido-2-phenylacetate
SMILESC=C(C(=O)COC(=O)C(NC(=O)c1ccccc1)c1ccccc1)c1cc(C)on1
InChIInChI=1S/C23H20N2O5/c1-15-13-19(25-30-15)16(2)20(26)14-29-23(28)21(17-9-5-3-6-10-17)24-22(27)18-11-7-4-8-12-18/h3-13,21H,2,14H2,1H3,(H,24,27)
InChIKeyFLCWAXOSNXYUFF-UHFFFAOYSA-N
MW404.42 g/mol
LogP3.28
Rot. Bonds8

About [3-(5-methyl-1,2-oxazol-3-yl)-2-oxobut-3-enyl] 2-benzamido-2-phenylacetate

[3-(5-methyl-1,2-oxazol-3-yl)-2-oxobut-3-enyl] 2-benzamido-2-phenylacetate (PubChem CID 155149412) has the molecular formula C23H20N2O5 and a molecular weight of 404.42 g/mol. Its IUPAC name is [3-(5-methyl-1,2-oxazol-3-yl)-2-oxobut-3-enyl] 2-benzamido-2-phenylacetate.

Molecular Properties

Compound Name[3-(5-methyl-1,2-oxazol-3-yl)-2-oxobut-3-enyl] 2-benzamido-2-phenylacetate
PubChem CID155149412
Molecular FormulaC23H20N2O5
Molecular Weight404.42 g/mol
Exact Mass404.14
IUPAC Name[3-(5-methyl-1,2-oxazol-3-yl)-2-oxobut-3-enyl] 2-benzamido-2-phenylacetate
SMILESC=C(C(=O)COC(=O)C(NC(=O)c1ccccc1)c1ccccc1)c1cc(C)on1
InChIInChI=1S/C23H20N2O5/c1-15-13-19(25-30-15)16(2)20(26)14-29-23(28)21(17-9-5-3-6-10-17)24-22(27)18-11-7-4-8-12-18/h3-13,21H,2,14H2,1H3,(H,24,27)
InChIKeyFLCWAXOSNXYUFF-UHFFFAOYSA-N
XLogP3.28
TPSA98.50 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500404.42
LogP ≤ 53.28
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Analyze [3-(5-methyl-1,2-oxazol-3-yl)-2-oxobut-3-enyl] 2-benzamido-2-phenylacetate with MolForge

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Related Compounds

methyl (2S)-2-[(5-methyl-1,2-oxazole-3-carbonyl)amino]-2-phenylacetate
CID 44542358
N-(2-amino-1-phenyl-2-sulfanylideneethyl)-5-methyl-1,2-oxazole-3-carboxamide
CID 66157151
[3-methyl-1-[(5-methyl-1,2-oxazol-3-yl)amino]-1-oxobutan-2-yl] 2-benzamido-2-phenylacetate
CID 118256596
2-[[2-[(5-methyl-1,2-oxazol-3-yl)oxy]acetyl]amino]-2-phenylacetic acid
CID 43358417
[5-(5-methyl-1,2-oxazol-3-yl)-4-oxohex-5-en-3-yl] 2,2-diphenylacetate
CID 123468850
[2-oxo-2-(pentylamino)ethyl] 2-benzamido-2-phenylacetate
CID 55459412
ethyl 3-benzamido-2-oxo-3-phenylpropanoate
CID 11809094
N-(2-bromo-1-phenylethyl)-5-methyl-1,2-oxazole-3-carboxamide
CID 114311175
[3-(3,4-dimethoxyphenyl)-1,2,4-oxadiazol-5-yl]methyl 2-benzamido-2-phenylacetate
CID 55460149
[2-(furan-2-ylmethylamino)-2-oxoethyl] 2-benzamido-2-phenylacetate
CID 46666523
N-[(1R)-1,2-diphenylethyl]-5-methyl-1,2-oxazole-3-carboxamide
CID 31348831
[2-(cyclopentylcarbamoylamino)-2-oxoethyl] 2-benzamido-2-phenylacetate
CID 46661496

Frequently Asked Questions

What is the IUPAC name of [3-(5-methyl-1,2-oxazol-3-yl)-2-oxobut-3-enyl] 2-benzamido-2-phenylacetate?
The IUPAC name of [3-(5-methyl-1,2-oxazol-3-yl)-2-oxobut-3-enyl] 2-benzamido-2-phenylacetate (CID 155149412) is [3-(5-methyl-1,2-oxazol-3-yl)-2-oxobut-3-enyl] 2-benzamido-2-phenylacetate.
What is the SMILES notation for [3-(5-methyl-1,2-oxazol-3-yl)-2-oxobut-3-enyl] 2-benzamido-2-phenylacetate?
The canonical SMILES for [3-(5-methyl-1,2-oxazol-3-yl)-2-oxobut-3-enyl] 2-benzamido-2-phenylacetate is C=C(C(=O)COC(=O)C(NC(=O)c1ccccc1)c1ccccc1)c1cc(C)on1.
What is the InChIKey of [3-(5-methyl-1,2-oxazol-3-yl)-2-oxobut-3-enyl] 2-benzamido-2-phenylacetate?
The InChIKey is FLCWAXOSNXYUFF-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H20N2O5/c1-15-13-19(25-30-15)16(2)20(26)14-29-23(28)21(17-9-5-3-6-10-17)24-22(27)18-11-7-4-8-12-18/h3-13,21H,2,14H2,1H3,(H,24,27).
What are the key properties of [3-(5-methyl-1,2-oxazol-3-yl)-2-oxobut-3-enyl] 2-benzamido-2-phenylacetate?
[3-(5-methyl-1,2-oxazol-3-yl)-2-oxobut-3-enyl] 2-benzamido-2-phenylacetate has a molecular weight of 404.42 g/mol, XLogP of 3.28, 8 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [3-(5-methyl-1,2-oxazol-3-yl)-2-oxobut-3-enyl] 2-benzamido-2-phenylacetate is sourced from PubChem (CID 155149412), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).