[2-oxo-2-(2-propan-2-ylanilino)ethyl] 2-(2-formylphenoxy)acetate

C20H21NO5 — CID 8609788

IUPAC[2-oxo-2-(2-propan-2-ylanilino)ethyl] 2-(2-formylphenoxy)acetate
SMILESCC(C)c1ccccc1NC(=O)COC(=O)COc1ccccc1C=O
InChIInChI=1S/C20H21NO5/c1-14(2)16-8-4-5-9-17(16)21-19(23)12-26-20(24)13-25-18-10-6-3-7-15(18)11-22/h3-11,14H,12-13H2,1-2H3,(H,21,23)
InChIKeyDDGSXFYAGGWUFK-UHFFFAOYSA-N
MW355.39 g/mol
LogP3.18
Rot. Bonds8

About [2-oxo-2-(2-propan-2-ylanilino)ethyl] 2-(2-formylphenoxy)acetate

[2-oxo-2-(2-propan-2-ylanilino)ethyl] 2-(2-formylphenoxy)acetate (PubChem CID 8609788) has the molecular formula C20H21NO5 and a molecular weight of 355.39 g/mol. Its IUPAC name is [2-oxo-2-(2-propan-2-ylanilino)ethyl] 2-(2-formylphenoxy)acetate.

Molecular Properties

Compound Name[2-oxo-2-(2-propan-2-ylanilino)ethyl] 2-(2-formylphenoxy)acetate
PubChem CID8609788
Molecular FormulaC20H21NO5
Molecular Weight355.39 g/mol
Exact Mass355.14
IUPAC Name[2-oxo-2-(2-propan-2-ylanilino)ethyl] 2-(2-formylphenoxy)acetate
SMILESCC(C)c1ccccc1NC(=O)COC(=O)COc1ccccc1C=O
InChIInChI=1S/C20H21NO5/c1-14(2)16-8-4-5-9-17(16)21-19(23)12-26-20(24)13-25-18-10-6-3-7-15(18)11-22/h3-11,14H,12-13H2,1-2H3,(H,21,23)
InChIKeyDDGSXFYAGGWUFK-UHFFFAOYSA-N
XLogP3.18
TPSA81.70 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500355.39
LogP ≤ 53.18
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

[2-(2-methylsulfanylanilino)-2-oxoethyl] 2-(2-formylphenoxy)acetate
CID 8609898
2-(4-chloro-2-formylphenoxy)-N-(2-propan-2-ylphenyl)acetamide
CID 28913391
N-[2,6-di(propan-2-yl)phenyl]-2-(2-formylphenoxy)acetamide
CID 7762730
[2-(2,3-dichloroanilino)-2-oxoethyl] 2-(2-formylphenoxy)acetate
CID 8609856
[2-oxo-2-(2-propan-2-ylanilino)ethyl] 2-(2,4-dichlorophenoxy)acetate
CID 2378781
2-(2-hydroxyphenoxy)-N-(2-propan-2-ylphenyl)acetamide
CID 78781647
[2-(2-cyanoanilino)-2-oxoethyl] 2-(2-propan-2-ylphenoxy)acetate
CID 7903860
[2-oxo-2-(2-propan-2-ylanilino)ethyl] 2-(4-tert-butylphenoxy)acetate
CID 9328142
[2-oxo-2-(2-propan-2-ylanilino)ethyl] 2-(4-ethylphenoxy)acetate
CID 9272615
[2-oxo-2-(2-propan-2-ylanilino)ethyl] 2-[2-methoxy-4-[(E)-prop-1-enyl]phenoxy]acetate
CID 7907923
[2-(2,5-dimethoxyanilino)-2-oxoethyl] 2-(2-propan-2-ylphenoxy)acetate
CID 7903856
[2-(4-bromo-2-fluoroanilino)-2-oxoethyl] 2-(2-formylphenoxy)acetate
CID 8609611

Frequently Asked Questions

What is the IUPAC name of [2-oxo-2-(2-propan-2-ylanilino)ethyl] 2-(2-formylphenoxy)acetate?
The IUPAC name of [2-oxo-2-(2-propan-2-ylanilino)ethyl] 2-(2-formylphenoxy)acetate (CID 8609788) is [2-oxo-2-(2-propan-2-ylanilino)ethyl] 2-(2-formylphenoxy)acetate.
What is the SMILES notation for [2-oxo-2-(2-propan-2-ylanilino)ethyl] 2-(2-formylphenoxy)acetate?
The canonical SMILES for [2-oxo-2-(2-propan-2-ylanilino)ethyl] 2-(2-formylphenoxy)acetate is CC(C)c1ccccc1NC(=O)COC(=O)COc1ccccc1C=O.
What is the InChIKey of [2-oxo-2-(2-propan-2-ylanilino)ethyl] 2-(2-formylphenoxy)acetate?
The InChIKey is DDGSXFYAGGWUFK-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H21NO5/c1-14(2)16-8-4-5-9-17(16)21-19(23)12-26-20(24)13-25-18-10-6-3-7-15(18)11-22/h3-11,14H,12-13H2,1-2H3,(H,21,23).
What are the key properties of [2-oxo-2-(2-propan-2-ylanilino)ethyl] 2-(2-formylphenoxy)acetate?
[2-oxo-2-(2-propan-2-ylanilino)ethyl] 2-(2-formylphenoxy)acetate has a molecular weight of 355.39 g/mol, XLogP of 3.18, 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-propan-2-ylanilino)ethyl] 2-(2-formylphenoxy)acetate is sourced from PubChem (CID 8609788), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).