[(2S)-1-(4-chloroanilino)-1-oxopropan-2-yl] 2-(4-formylphenoxy)acetate

C18H16ClNO5 — CID 2523575

IUPAC[(2S)-1-(4-chloroanilino)-1-oxopropan-2-yl] 2-(4-formylphenoxy)acetate
SMILESC[C@H](OC(=O)COc1ccc(C=O)cc1)C(=O)Nc1ccc(Cl)cc1
InChIInChI=1S/C18H16ClNO5/c1-12(18(23)20-15-6-4-14(19)5-7-15)25-17(22)11-24-16-8-2-13(10-21)3-9-16/h2-10,12H,11H2,1H3,(H,20,23)/t12-/m0/s1
InChIKeyLKQGLHOCMSLZIH-LBPRGKRZSA-N
MW361.78 g/mol
LogP3.10
Rot. Bonds7

About [(2S)-1-(4-chloroanilino)-1-oxopropan-2-yl] 2-(4-formylphenoxy)acetate

[(2S)-1-(4-chloroanilino)-1-oxopropan-2-yl] 2-(4-formylphenoxy)acetate (PubChem CID 2523575) has the molecular formula C18H16ClNO5 and a molecular weight of 361.78 g/mol. Its IUPAC name is [(2S)-1-(4-chloroanilino)-1-oxopropan-2-yl] 2-(4-formylphenoxy)acetate.

Molecular Properties

Compound Name[(2S)-1-(4-chloroanilino)-1-oxopropan-2-yl] 2-(4-formylphenoxy)acetate
PubChem CID2523575
Molecular FormulaC18H16ClNO5
Molecular Weight361.78 g/mol
Exact Mass361.07
IUPAC Name[(2S)-1-(4-chloroanilino)-1-oxopropan-2-yl] 2-(4-formylphenoxy)acetate
SMILESC[C@H](OC(=O)COc1ccc(C=O)cc1)C(=O)Nc1ccc(Cl)cc1
InChIInChI=1S/C18H16ClNO5/c1-12(18(23)20-15-6-4-14(19)5-7-15)25-17(22)11-24-16-8-2-13(10-21)3-9-16/h2-10,12H,11H2,1H3,(H,20,23)/t12-/m0/s1
InChIKeyLKQGLHOCMSLZIH-LBPRGKRZSA-N
XLogP3.10
TPSA81.70 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500361.78
LogP ≤ 53.10
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

[(2R)-1-(4-ethoxyanilino)-1-oxopropan-2-yl] 2-(4-formylphenoxy)acetate
CID 8733496
[(2S)-1-(3-chloro-4-methoxyanilino)-1-oxopropan-2-yl] 2-(4-formylphenoxy)acetate
CID 8733630
[(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
[(2R)-1-(4-chloroanilino)-1-oxopropan-2-yl] 2-(2-formylphenoxy)acetate
CID 8609162
[(2R)-1-(4-chloroanilino)-1-oxopropan-2-yl] 2-methoxyacetate
CID 7776019
[1-(2,6-difluoroanilino)-1-oxopropan-2-yl] 2-(4-chlorophenoxy)acetate
CID 55416666
[(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-oxo-1-[(1,3,5-trimethylpyrazol-4-yl)amino]propan-2-yl] 2-(4-chlorophenoxy)acetate
CID 8650159
[(2S)-1-(4-bromoanilino)-1-oxopropan-2-yl] 2-(4-fluorophenoxy)acetate
CID 7791456

Frequently Asked Questions

What is the IUPAC name of [(2S)-1-(4-chloroanilino)-1-oxopropan-2-yl] 2-(4-formylphenoxy)acetate?
The IUPAC name of [(2S)-1-(4-chloroanilino)-1-oxopropan-2-yl] 2-(4-formylphenoxy)acetate (CID 2523575) is [(2S)-1-(4-chloroanilino)-1-oxopropan-2-yl] 2-(4-formylphenoxy)acetate.
What is the SMILES notation for [(2S)-1-(4-chloroanilino)-1-oxopropan-2-yl] 2-(4-formylphenoxy)acetate?
The canonical SMILES for [(2S)-1-(4-chloroanilino)-1-oxopropan-2-yl] 2-(4-formylphenoxy)acetate is C[C@H](OC(=O)COc1ccc(C=O)cc1)C(=O)Nc1ccc(Cl)cc1.
What is the InChIKey of [(2S)-1-(4-chloroanilino)-1-oxopropan-2-yl] 2-(4-formylphenoxy)acetate?
The InChIKey is LKQGLHOCMSLZIH-LBPRGKRZSA-N. The full InChI is InChI=1S/C18H16ClNO5/c1-12(18(23)20-15-6-4-14(19)5-7-15)25-17(22)11-24-16-8-2-13(10-21)3-9-16/h2-10,12H,11H2,1H3,(H,20,23)/t12-/m0/s1.
What are the key properties of [(2S)-1-(4-chloroanilino)-1-oxopropan-2-yl] 2-(4-formylphenoxy)acetate?
[(2S)-1-(4-chloroanilino)-1-oxopropan-2-yl] 2-(4-formylphenoxy)acetate has a molecular weight of 361.78 g/mol, XLogP of 3.10, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [(2S)-1-(4-chloroanilino)-1-oxopropan-2-yl] 2-(4-formylphenoxy)acetate is sourced from PubChem (CID 2523575), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).