[(2R)-1-(3-bromoanilino)-1-oxopropan-2-yl] 2-(4-formylphenoxy)acetate

C18H16BrNO5 — CID 8733486

IUPAC[(2R)-1-(3-bromoanilino)-1-oxopropan-2-yl] 2-(4-formylphenoxy)acetate
SMILESC[C@@H](OC(=O)COc1ccc(C=O)cc1)C(=O)Nc1cccc(Br)c1
InChIInChI=1S/C18H16BrNO5/c1-12(18(23)20-15-4-2-3-14(19)9-15)25-17(22)11-24-16-7-5-13(10-21)6-8-16/h2-10,12H,11H2,1H3,(H,20,23)/t12-/m1/s1
InChIKeyINXFRZAMJWQTIK-GFCCVEGCSA-N
MW406.23 g/mol
LogP3.21
Rot. Bonds7

About [(2R)-1-(3-bromoanilino)-1-oxopropan-2-yl] 2-(4-formylphenoxy)acetate

[(2R)-1-(3-bromoanilino)-1-oxopropan-2-yl] 2-(4-formylphenoxy)acetate (PubChem CID 8733486) has the molecular formula C18H16BrNO5 and a molecular weight of 406.23 g/mol. Its IUPAC name is [(2R)-1-(3-bromoanilino)-1-oxopropan-2-yl] 2-(4-formylphenoxy)acetate.

Molecular Properties

Compound Name[(2R)-1-(3-bromoanilino)-1-oxopropan-2-yl] 2-(4-formylphenoxy)acetate
PubChem CID8733486
Molecular FormulaC18H16BrNO5
Molecular Weight406.23 g/mol
Exact Mass405.02
IUPAC Name[(2R)-1-(3-bromoanilino)-1-oxopropan-2-yl] 2-(4-formylphenoxy)acetate
SMILESC[C@@H](OC(=O)COc1ccc(C=O)cc1)C(=O)Nc1cccc(Br)c1
InChIInChI=1S/C18H16BrNO5/c1-12(18(23)20-15-4-2-3-14(19)9-15)25-17(22)11-24-16-7-5-13(10-21)6-8-16/h2-10,12H,11H2,1H3,(H,20,23)/t12-/m1/s1
InChIKeyINXFRZAMJWQTIK-GFCCVEGCSA-N
XLogP3.21
TPSA81.70 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500406.23
LogP ≤ 53.21
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-(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
[1-(3-fluoroanilino)-1-oxopropan-2-yl] 2-(3-bromophenoxy)acetate
CID 46619358
[(2S)-1-(3-cyanoanilino)-1-oxopropan-2-yl] 2-(4-bromophenoxy)acetate
CID 7842544
[(2S)-1-(3-chloro-4-methoxyanilino)-1-oxopropan-2-yl] 2-(4-formylphenoxy)acetate
CID 8733630
[(2S)-1-(3-acetylanilino)-1-oxopropan-2-yl] 2-(4-propanoylphenoxy)acetate
CID 9325873
[(2S)-1-(3-methylanilino)-1-oxopropan-2-yl] 2-(4-propanoylphenoxy)acetate
CID 7855094
[(2R)-1-(3-methylanilino)-1-oxopropan-2-yl] 2-(4-nitrophenoxy)acetate
CID 7770132
[1-(3-cyanoanilino)-1-oxopropan-2-yl] 2-(4-methoxyphenoxy)acetate
CID 16532557
[(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

Frequently Asked Questions

What is the IUPAC name of [(2R)-1-(3-bromoanilino)-1-oxopropan-2-yl] 2-(4-formylphenoxy)acetate?
The IUPAC name of [(2R)-1-(3-bromoanilino)-1-oxopropan-2-yl] 2-(4-formylphenoxy)acetate (CID 8733486) is [(2R)-1-(3-bromoanilino)-1-oxopropan-2-yl] 2-(4-formylphenoxy)acetate.
What is the SMILES notation for [(2R)-1-(3-bromoanilino)-1-oxopropan-2-yl] 2-(4-formylphenoxy)acetate?
The canonical SMILES for [(2R)-1-(3-bromoanilino)-1-oxopropan-2-yl] 2-(4-formylphenoxy)acetate is C[C@@H](OC(=O)COc1ccc(C=O)cc1)C(=O)Nc1cccc(Br)c1.
What is the InChIKey of [(2R)-1-(3-bromoanilino)-1-oxopropan-2-yl] 2-(4-formylphenoxy)acetate?
The InChIKey is INXFRZAMJWQTIK-GFCCVEGCSA-N. The full InChI is InChI=1S/C18H16BrNO5/c1-12(18(23)20-15-4-2-3-14(19)9-15)25-17(22)11-24-16-7-5-13(10-21)6-8-16/h2-10,12H,11H2,1H3,(H,20,23)/t12-/m1/s1.
What are the key properties of [(2R)-1-(3-bromoanilino)-1-oxopropan-2-yl] 2-(4-formylphenoxy)acetate?
[(2R)-1-(3-bromoanilino)-1-oxopropan-2-yl] 2-(4-formylphenoxy)acetate has a molecular weight of 406.23 g/mol, XLogP of 3.21, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [(2R)-1-(3-bromoanilino)-1-oxopropan-2-yl] 2-(4-formylphenoxy)acetate is sourced from PubChem (CID 8733486), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).