[2-[4-(2-acetamidoethyl)phenyl]-2-oxoethyl] 3-(2-oxo-1,3-benzoxazol-3-yl)propanoate

C22H22N2O6 — CID 8728297

IUPAC[2-[4-(2-acetamidoethyl)phenyl]-2-oxoethyl] 3-(2-oxo-1,3-benzoxazol-3-yl)propanoate
SMILESCC(=O)NCCc1ccc(C(=O)COC(=O)CCn2c(=O)oc3ccccc32)cc1
InChIInChI=1S/C22H22N2O6/c1-15(25)23-12-10-16-6-8-17(9-7-16)19(26)14-29-21(27)11-13-24-18-4-2-3-5-20(18)30-22(24)28/h2-9H,10-14H2,1H3,(H,23,25)
InChIKeyMCZFZPNHSTYOIJ-UHFFFAOYSA-N
MW410.43 g/mol
LogP2.09
Rot. Bonds9

About [2-[4-(2-acetamidoethyl)phenyl]-2-oxoethyl] 3-(2-oxo-1,3-benzoxazol-3-yl)propanoate

[2-[4-(2-acetamidoethyl)phenyl]-2-oxoethyl] 3-(2-oxo-1,3-benzoxazol-3-yl)propanoate (PubChem CID 8728297) has the molecular formula C22H22N2O6 and a molecular weight of 410.43 g/mol. Its IUPAC name is [2-[4-(2-acetamidoethyl)phenyl]-2-oxoethyl] 3-(2-oxo-1,3-benzoxazol-3-yl)propanoate.

Molecular Properties

Compound Name[2-[4-(2-acetamidoethyl)phenyl]-2-oxoethyl] 3-(2-oxo-1,3-benzoxazol-3-yl)propanoate
PubChem CID8728297
Molecular FormulaC22H22N2O6
Molecular Weight410.43 g/mol
Exact Mass410.15
IUPAC Name[2-[4-(2-acetamidoethyl)phenyl]-2-oxoethyl] 3-(2-oxo-1,3-benzoxazol-3-yl)propanoate
SMILESCC(=O)NCCc1ccc(C(=O)COC(=O)CCn2c(=O)oc3ccccc32)cc1
InChIInChI=1S/C22H22N2O6/c1-15(25)23-12-10-16-6-8-17(9-7-16)19(26)14-29-21(27)11-13-24-18-4-2-3-5-20(18)30-22(24)28/h2-9H,10-14H2,1H3,(H,23,25)
InChIKeyMCZFZPNHSTYOIJ-UHFFFAOYSA-N
XLogP2.09
TPSA107.61 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500410.43
LogP ≤ 52.09
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Related Compounds

[2-(3,4-dichlorophenyl)-2-oxoethyl] 3-(2-oxo-1,3-benzoxazol-3-yl)propanoate
CID 9380892
[2-(4-methylsulfanylphenyl)-2-oxoethyl] 4-(2-oxo-1,3-benzoxazol-3-yl)butanoate
CID 55310936
[2-[2-(2-methoxyphenyl)ethylamino]-2-oxoethyl] 3-(2-oxo-1,3-benzoxazol-3-yl)propanoate
CID 8645933
[2-(1-benzofuran-2-yl)-2-oxoethyl] 3-(2-oxo-1,3-benzoxazol-3-yl)propanoate
CID 8726558
[2-oxo-2-(2-thiophen-2-ylethylamino)ethyl] 3-(2-oxo-1,3-benzoxazol-3-yl)propanoate
CID 8964923
[2-(2-fluorophenyl)-2-oxoethyl] 3-(2-oxo-1,3-benzoxazol-3-yl)propanoate
CID 8726638
(2-benzamido-2-oxoethyl) 3-(2-oxo-1,3-benzoxazol-3-yl)propanoate
CID 8727468
[2-oxo-2-[[(2R)-oxolan-2-yl]methylamino]ethyl] 3-(2-oxo-1,3-benzoxazol-3-yl)propanoate
CID 8726328
[2-[4-(3-acetamidopropyl)phenyl]-2-oxoethyl] 3-phenylpropanoate
CID 7627427
[4-(phenylcarbamoyl)phenyl]methyl 3-(2-oxo-1,3-benzoxazol-3-yl)propanoate
CID 8728157
[2-oxo-2-[[(2R)-1-oxo-1-(propylamino)propan-2-yl]amino]ethyl] 3-(2-oxo-1,3-benzoxazol-3-yl)propanoate
CID 8645953
[2-(4-methoxyphenyl)-2-oxoethyl] 2-(2-oxo-1,3-benzoxazol-3-yl)acetate
CID 7401009

Frequently Asked Questions

What is the IUPAC name of [2-[4-(2-acetamidoethyl)phenyl]-2-oxoethyl] 3-(2-oxo-1,3-benzoxazol-3-yl)propanoate?
The IUPAC name of [2-[4-(2-acetamidoethyl)phenyl]-2-oxoethyl] 3-(2-oxo-1,3-benzoxazol-3-yl)propanoate (CID 8728297) is [2-[4-(2-acetamidoethyl)phenyl]-2-oxoethyl] 3-(2-oxo-1,3-benzoxazol-3-yl)propanoate.
What is the SMILES notation for [2-[4-(2-acetamidoethyl)phenyl]-2-oxoethyl] 3-(2-oxo-1,3-benzoxazol-3-yl)propanoate?
The canonical SMILES for [2-[4-(2-acetamidoethyl)phenyl]-2-oxoethyl] 3-(2-oxo-1,3-benzoxazol-3-yl)propanoate is CC(=O)NCCc1ccc(C(=O)COC(=O)CCn2c(=O)oc3ccccc32)cc1.
What is the InChIKey of [2-[4-(2-acetamidoethyl)phenyl]-2-oxoethyl] 3-(2-oxo-1,3-benzoxazol-3-yl)propanoate?
The InChIKey is MCZFZPNHSTYOIJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H22N2O6/c1-15(25)23-12-10-16-6-8-17(9-7-16)19(26)14-29-21(27)11-13-24-18-4-2-3-5-20(18)30-22(24)28/h2-9H,10-14H2,1H3,(H,23,25).
What are the key properties of [2-[4-(2-acetamidoethyl)phenyl]-2-oxoethyl] 3-(2-oxo-1,3-benzoxazol-3-yl)propanoate?
[2-[4-(2-acetamidoethyl)phenyl]-2-oxoethyl] 3-(2-oxo-1,3-benzoxazol-3-yl)propanoate has a molecular weight of 410.43 g/mol, XLogP of 2.09, 9 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [2-[4-(2-acetamidoethyl)phenyl]-2-oxoethyl] 3-(2-oxo-1,3-benzoxazol-3-yl)propanoate is sourced from PubChem (CID 8728297), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).