[(2R)-1-(4-ethoxyanilino)-1-oxopropan-2-yl] 2-(4-formylphenoxy)acetate

C20H21NO6 — CID 8733496

IUPAC[(2R)-1-(4-ethoxyanilino)-1-oxopropan-2-yl] 2-(4-formylphenoxy)acetate
SMILESCCOc1ccc(NC(=O)[C@@H](C)OC(=O)COc2ccc(C=O)cc2)cc1
InChIInChI=1S/C20H21NO6/c1-3-25-17-10-6-16(7-11-17)21-20(24)14(2)27-19(23)13-26-18-8-4-15(12-22)5-9-18/h4-12,14H,3,13H2,1-2H3,(H,21,24)/t14-/m1/s1
InChIKeyRQJHGZMJPOXACX-CQSZACIVSA-N
MW371.39 g/mol
LogP2.85
Rot. Bonds9

About [(2R)-1-(4-ethoxyanilino)-1-oxopropan-2-yl] 2-(4-formylphenoxy)acetate

[(2R)-1-(4-ethoxyanilino)-1-oxopropan-2-yl] 2-(4-formylphenoxy)acetate (PubChem CID 8733496) has the molecular formula C20H21NO6 and a molecular weight of 371.39 g/mol. Its IUPAC name is [(2R)-1-(4-ethoxyanilino)-1-oxopropan-2-yl] 2-(4-formylphenoxy)acetate.

Molecular Properties

Compound Name[(2R)-1-(4-ethoxyanilino)-1-oxopropan-2-yl] 2-(4-formylphenoxy)acetate
PubChem CID8733496
Molecular FormulaC20H21NO6
Molecular Weight371.39 g/mol
Exact Mass371.14
IUPAC Name[(2R)-1-(4-ethoxyanilino)-1-oxopropan-2-yl] 2-(4-formylphenoxy)acetate
SMILESCCOc1ccc(NC(=O)[C@@H](C)OC(=O)COc2ccc(C=O)cc2)cc1
InChIInChI=1S/C20H21NO6/c1-3-25-17-10-6-16(7-11-17)21-20(24)14(2)27-19(23)13-26-18-8-4-15(12-22)5-9-18/h4-12,14H,3,13H2,1-2H3,(H,21,24)/t14-/m1/s1
InChIKeyRQJHGZMJPOXACX-CQSZACIVSA-N
XLogP2.85
TPSA90.93 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500371.39
LogP ≤ 52.85
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

[(2S)-1-(4-chloroanilino)-1-oxopropan-2-yl] 2-(4-formylphenoxy)acetate
CID 2523575
[(2S)-1-(3-fluoro-4-methylanilino)-1-oxopropan-2-yl] 2-(4-formylphenoxy)acetate
CID 8733614
[(2R)-1-(3-bromoanilino)-1-oxopropan-2-yl] 2-(4-formylphenoxy)acetate
CID 8733486
[(2S)-1-(3-chloro-4-methoxyanilino)-1-oxopropan-2-yl] 2-(4-formylphenoxy)acetate
CID 8733630
[(2R)-1-(4-acetamidoanilino)-1-oxopropan-2-yl] 2-(4-ethylphenoxy)acetate
CID 7844674
[(2R)-1-oxo-1-[(1,3,5-trimethylpyrazol-4-yl)amino]propan-2-yl] 2-(4-formylphenoxy)acetate
CID 8849787
propan-2-yl 2-(4-formylphenoxy)acetate
CID 23274286
[(2R)-1-(4-ethylanilino)-1-oxopropan-2-yl] 2-phenoxyacetate
CID 7980214
[(2S)-1-(4-bromoanilino)-1-oxopropan-2-yl] 2-(4-fluorophenoxy)acetate
CID 7791456
[(2R)-1-(4-fluoroanilino)-1-oxopropan-2-yl] 2-(4-bromophenoxy)acetate
CID 7842589
[(2R)-1-(4-carbamoylanilino)-1-oxopropan-2-yl] 2-(4-propanoylphenoxy)acetate
CID 7855111
[1-(4-methylanilino)-1-oxopropan-2-yl] 3-(4-ethoxyphenoxy)propanoate
CID 16535238

Frequently Asked Questions

What is the IUPAC name of [(2R)-1-(4-ethoxyanilino)-1-oxopropan-2-yl] 2-(4-formylphenoxy)acetate?
The IUPAC name of [(2R)-1-(4-ethoxyanilino)-1-oxopropan-2-yl] 2-(4-formylphenoxy)acetate (CID 8733496) is [(2R)-1-(4-ethoxyanilino)-1-oxopropan-2-yl] 2-(4-formylphenoxy)acetate.
What is the SMILES notation for [(2R)-1-(4-ethoxyanilino)-1-oxopropan-2-yl] 2-(4-formylphenoxy)acetate?
The canonical SMILES for [(2R)-1-(4-ethoxyanilino)-1-oxopropan-2-yl] 2-(4-formylphenoxy)acetate is CCOc1ccc(NC(=O)[C@@H](C)OC(=O)COc2ccc(C=O)cc2)cc1.
What is the InChIKey of [(2R)-1-(4-ethoxyanilino)-1-oxopropan-2-yl] 2-(4-formylphenoxy)acetate?
The InChIKey is RQJHGZMJPOXACX-CQSZACIVSA-N. The full InChI is InChI=1S/C20H21NO6/c1-3-25-17-10-6-16(7-11-17)21-20(24)14(2)27-19(23)13-26-18-8-4-15(12-22)5-9-18/h4-12,14H,3,13H2,1-2H3,(H,21,24)/t14-/m1/s1.
What are the key properties of [(2R)-1-(4-ethoxyanilino)-1-oxopropan-2-yl] 2-(4-formylphenoxy)acetate?
[(2R)-1-(4-ethoxyanilino)-1-oxopropan-2-yl] 2-(4-formylphenoxy)acetate has a molecular weight of 371.39 g/mol, XLogP of 2.85, 9 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [(2R)-1-(4-ethoxyanilino)-1-oxopropan-2-yl] 2-(4-formylphenoxy)acetate is sourced from PubChem (CID 8733496), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).