[2-oxo-2-(2-phenylethylamino)ethyl] 4-(4-acetyloxyphenyl)benzoate

C25H23NO5 — CID 7373706

IUPAC[2-oxo-2-(2-phenylethylamino)ethyl] 4-(4-acetyloxyphenyl)benzoate
SMILESCC(=O)Oc1ccc(-c2ccc(C(=O)OCC(=O)NCCc3ccccc3)cc2)cc1
InChIInChI=1S/C25H23NO5/c1-18(27)31-23-13-11-21(12-14-23)20-7-9-22(10-8-20)25(29)30-17-24(28)26-16-15-19-5-3-2-4-6-19/h2-14H,15-17H2,1H3,(H,26,28)
InChIKeyWFJKUFPEEUPLNV-UHFFFAOYSA-N
MW417.46 g/mol
LogP3.79
Rot. Bonds8

About [2-oxo-2-(2-phenylethylamino)ethyl] 4-(4-acetyloxyphenyl)benzoate

[2-oxo-2-(2-phenylethylamino)ethyl] 4-(4-acetyloxyphenyl)benzoate (PubChem CID 7373706) has the molecular formula C25H23NO5 and a molecular weight of 417.46 g/mol. Its IUPAC name is [2-oxo-2-(2-phenylethylamino)ethyl] 4-(4-acetyloxyphenyl)benzoate.

Molecular Properties

Compound Name[2-oxo-2-(2-phenylethylamino)ethyl] 4-(4-acetyloxyphenyl)benzoate
PubChem CID7373706
Molecular FormulaC25H23NO5
Molecular Weight417.46 g/mol
Exact Mass417.16
IUPAC Name[2-oxo-2-(2-phenylethylamino)ethyl] 4-(4-acetyloxyphenyl)benzoate
SMILESCC(=O)Oc1ccc(-c2ccc(C(=O)OCC(=O)NCCc3ccccc3)cc2)cc1
InChIInChI=1S/C25H23NO5/c1-18(27)31-23-13-11-21(12-14-23)20-7-9-22(10-8-20)25(29)30-17-24(28)26-16-15-19-5-3-2-4-6-19/h2-14H,15-17H2,1H3,(H,26,28)
InChIKeyWFJKUFPEEUPLNV-UHFFFAOYSA-N
XLogP3.79
TPSA81.70 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500417.46
LogP ≤ 53.79
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

[2-oxo-2-(2-phenylethylamino)ethyl] 4-(2-methylpropoxy)benzoate
CID 2680578
[2-oxo-2-(2-phenylethylamino)ethyl] 4-chlorobenzoate
CID 2714989
[2-oxo-2-(propylcarbamoylamino)ethyl] 4-(4-acetyloxyphenyl)benzoate
CID 7807585
[2-oxo-2-(2-phenylethylamino)ethyl] 4-(2-methylpropyl)benzoate
CID 8538238
[2-oxo-2-(2-phenylethylamino)ethyl] pyridine-4-carboxylate
CID 3483038
benzyl 4-acetyloxybenzoate
CID 734064
[2-(2-methoxyethylamino)-2-oxoethyl] 4-phenylbenzoate
CID 2520547
[2-(4-acetyloxyphenyl)-2-oxoethyl] benzoate
CID 4569147
[2-(3-methylanilino)-2-oxoethyl] 4-(4-acetyloxyphenyl)benzoate
CID 7373696
ethyl 4-(4-acetyloxyphenyl)benzoate
CID 122206053
[2-(2-chlorophenyl)-2-oxoethyl] 4-(4-acetyloxyphenyl)benzoate
CID 8661720
[2-oxo-2-(2-phenylethylamino)ethyl] 4-[2-(3-methoxyanilino)-2-oxoethoxy]benzoate
CID 3453906

Frequently Asked Questions

What is the IUPAC name of [2-oxo-2-(2-phenylethylamino)ethyl] 4-(4-acetyloxyphenyl)benzoate?
The IUPAC name of [2-oxo-2-(2-phenylethylamino)ethyl] 4-(4-acetyloxyphenyl)benzoate (CID 7373706) is [2-oxo-2-(2-phenylethylamino)ethyl] 4-(4-acetyloxyphenyl)benzoate.
What is the SMILES notation for [2-oxo-2-(2-phenylethylamino)ethyl] 4-(4-acetyloxyphenyl)benzoate?
The canonical SMILES for [2-oxo-2-(2-phenylethylamino)ethyl] 4-(4-acetyloxyphenyl)benzoate is CC(=O)Oc1ccc(-c2ccc(C(=O)OCC(=O)NCCc3ccccc3)cc2)cc1.
What is the InChIKey of [2-oxo-2-(2-phenylethylamino)ethyl] 4-(4-acetyloxyphenyl)benzoate?
The InChIKey is WFJKUFPEEUPLNV-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H23NO5/c1-18(27)31-23-13-11-21(12-14-23)20-7-9-22(10-8-20)25(29)30-17-24(28)26-16-15-19-5-3-2-4-6-19/h2-14H,15-17H2,1H3,(H,26,28).
What are the key properties of [2-oxo-2-(2-phenylethylamino)ethyl] 4-(4-acetyloxyphenyl)benzoate?
[2-oxo-2-(2-phenylethylamino)ethyl] 4-(4-acetyloxyphenyl)benzoate has a molecular weight of 417.46 g/mol, XLogP of 3.79, 8 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [2-oxo-2-(2-phenylethylamino)ethyl] 4-(4-acetyloxyphenyl)benzoate is sourced from PubChem (CID 7373706), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).