[1-(2-cyanoanilino)-1-oxopropan-2-yl] 2-(2-bromo-4-chlorophenoxy)acetate

C18H14BrClN2O4 — CID 42973290

IUPAC[1-(2-cyanoanilino)-1-oxopropan-2-yl] 2-(2-bromo-4-chlorophenoxy)acetate
SMILESCC(OC(=O)COc1ccc(Cl)cc1Br)C(=O)Nc1ccccc1C#N
InChIInChI=1S/C18H14BrClN2O4/c1-11(18(24)22-15-5-3-2-4-12(15)9-21)26-17(23)10-25-16-7-6-13(20)8-14(16)19/h2-8,11H,10H2,1H3,(H,22,24)
InChIKeySNWDZFXIIPOPTG-UHFFFAOYSA-N
MW437.68 g/mol
LogP3.92
Rot. Bonds6

About [1-(2-cyanoanilino)-1-oxopropan-2-yl] 2-(2-bromo-4-chlorophenoxy)acetate

[1-(2-cyanoanilino)-1-oxopropan-2-yl] 2-(2-bromo-4-chlorophenoxy)acetate (PubChem CID 42973290) has the molecular formula C18H14BrClN2O4 and a molecular weight of 437.68 g/mol. Its IUPAC name is [1-(2-cyanoanilino)-1-oxopropan-2-yl] 2-(2-bromo-4-chlorophenoxy)acetate.

Molecular Properties

Compound Name[1-(2-cyanoanilino)-1-oxopropan-2-yl] 2-(2-bromo-4-chlorophenoxy)acetate
PubChem CID42973290
Molecular FormulaC18H14BrClN2O4
Molecular Weight437.68 g/mol
Exact Mass435.98
IUPAC Name[1-(2-cyanoanilino)-1-oxopropan-2-yl] 2-(2-bromo-4-chlorophenoxy)acetate
SMILESCC(OC(=O)COc1ccc(Cl)cc1Br)C(=O)Nc1ccccc1C#N
InChIInChI=1S/C18H14BrClN2O4/c1-11(18(24)22-15-5-3-2-4-12(15)9-21)26-17(23)10-25-16-7-6-13(20)8-14(16)19/h2-8,11H,10H2,1H3,(H,22,24)
InChIKeySNWDZFXIIPOPTG-UHFFFAOYSA-N
XLogP3.92
TPSA88.42 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500437.68
LogP ≤ 53.92
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

[(2S)-1-(2-cyanoanilino)-1-oxopropan-2-yl] 2-(4-chloronaphthalen-1-yl)oxyacetate
CID 8732601
[(2R)-1-(2,4-dichloroanilino)-1-oxopropan-2-yl] 2-(2-cyanophenoxy)acetate
CID 9274542
[(2R)-1-(2-cyanoanilino)-1-oxopropan-2-yl] 2-(2,5-dimethylphenoxy)acetate
CID 8918402
[(2S)-1-(2-cyanoanilino)-1-oxopropan-2-yl] 2-(2-propoxyphenoxy)acetate
CID 7791157
[(2S)-1-(2-cyanoanilino)-1-oxopropan-2-yl] (2S)-2-(2,4-dichlorophenoxy)propanoate
CID 7862555
[(2S)-1-(2-cyanoanilino)-1-oxopropan-2-yl] 2-(3,5-dimethylphenoxy)acetate
CID 8911911
[(2S)-1-(2-nitroanilino)-1-oxopropan-2-yl] 2-(2,4-dichlorophenoxy)acetate
CID 7764686
[(2S)-1-(2-cyanoanilino)-1-oxopropan-2-yl] 2-(5-methyl-2-propan-2-ylphenoxy)acetate
CID 8924441
(2S)-N-(2-cyanophenyl)-2-(2,5-dichlorophenoxy)propanamide
CID 7613626
[(2S)-1-(tert-butylamino)-1-oxopropan-2-yl] 2-(2-bromo-4-chlorophenoxy)acetate
CID 8737778
[(2R)-1-(2-cyanoanilino)-1-oxopropan-2-yl] 2-(2,6-dichlorophenyl)acetate
CID 8013529
[(2R)-1-(2-cyanoanilino)-1-oxopropan-2-yl] propanoate
CID 7851291

Frequently Asked Questions

What is the IUPAC name of [1-(2-cyanoanilino)-1-oxopropan-2-yl] 2-(2-bromo-4-chlorophenoxy)acetate?
The IUPAC name of [1-(2-cyanoanilino)-1-oxopropan-2-yl] 2-(2-bromo-4-chlorophenoxy)acetate (CID 42973290) is [1-(2-cyanoanilino)-1-oxopropan-2-yl] 2-(2-bromo-4-chlorophenoxy)acetate.
What is the SMILES notation for [1-(2-cyanoanilino)-1-oxopropan-2-yl] 2-(2-bromo-4-chlorophenoxy)acetate?
The canonical SMILES for [1-(2-cyanoanilino)-1-oxopropan-2-yl] 2-(2-bromo-4-chlorophenoxy)acetate is CC(OC(=O)COc1ccc(Cl)cc1Br)C(=O)Nc1ccccc1C#N.
What is the InChIKey of [1-(2-cyanoanilino)-1-oxopropan-2-yl] 2-(2-bromo-4-chlorophenoxy)acetate?
The InChIKey is SNWDZFXIIPOPTG-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H14BrClN2O4/c1-11(18(24)22-15-5-3-2-4-12(15)9-21)26-17(23)10-25-16-7-6-13(20)8-14(16)19/h2-8,11H,10H2,1H3,(H,22,24).
What are the key properties of [1-(2-cyanoanilino)-1-oxopropan-2-yl] 2-(2-bromo-4-chlorophenoxy)acetate?
[1-(2-cyanoanilino)-1-oxopropan-2-yl] 2-(2-bromo-4-chlorophenoxy)acetate has a molecular weight of 437.68 g/mol, XLogP of 3.92, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [1-(2-cyanoanilino)-1-oxopropan-2-yl] 2-(2-bromo-4-chlorophenoxy)acetate is sourced from PubChem (CID 42973290), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).