[2-(2-cyanoanilino)-2-oxoethyl] 2-(4-bromophenoxy)acetate

C17H13BrN2O4 — CID 7842616

IUPAC[2-(2-cyanoanilino)-2-oxoethyl] 2-(4-bromophenoxy)acetate
SMILESN#Cc1ccccc1NC(=O)COC(=O)COc1ccc(Br)cc1
InChIInChI=1S/C17H13BrN2O4/c18-13-5-7-14(8-6-13)23-11-17(22)24-10-16(21)20-15-4-2-1-3-12(15)9-19/h1-8H,10-11H2,(H,20,21)
InChIKeyBHBGREJLTSFSGS-UHFFFAOYSA-N
MW389.21 g/mol
LogP2.88
Rot. Bonds6

About [2-(2-cyanoanilino)-2-oxoethyl] 2-(4-bromophenoxy)acetate

[2-(2-cyanoanilino)-2-oxoethyl] 2-(4-bromophenoxy)acetate (PubChem CID 7842616) has the molecular formula C17H13BrN2O4 and a molecular weight of 389.21 g/mol. Its IUPAC name is [2-(2-cyanoanilino)-2-oxoethyl] 2-(4-bromophenoxy)acetate.

Molecular Properties

Compound Name[2-(2-cyanoanilino)-2-oxoethyl] 2-(4-bromophenoxy)acetate
PubChem CID7842616
Molecular FormulaC17H13BrN2O4
Molecular Weight389.21 g/mol
Exact Mass388.01
IUPAC Name[2-(2-cyanoanilino)-2-oxoethyl] 2-(4-bromophenoxy)acetate
SMILESN#Cc1ccccc1NC(=O)COC(=O)COc1ccc(Br)cc1
InChIInChI=1S/C17H13BrN2O4/c18-13-5-7-14(8-6-13)23-11-17(22)24-10-16(21)20-15-4-2-1-3-12(15)9-19/h1-8H,10-11H2,(H,20,21)
InChIKeyBHBGREJLTSFSGS-UHFFFAOYSA-N
XLogP2.88
TPSA88.42 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500389.21
LogP ≤ 52.88
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

[2-(2-cyanoanilino)-2-oxoethyl] (2S)-2-(4-bromophenoxy)propanoate
CID 7754844
[2-(4-cyanoanilino)-2-oxoethyl] 2-(4-bromophenoxy)acetate
CID 9140419
[2-(2-ethoxyanilino)-2-oxoethyl] 2-(4-bromophenoxy)acetate
CID 9140411
[2-(2-cyanoanilino)-2-oxoethyl] 2-ethoxyacetate
CID 2564011
N-(2-cyanophenyl)-2-[4-(4-cyanophenyl)phenoxy]acetamide
CID 7670915
[2-(2,3-dimethylanilino)-2-oxoethyl] 2-(4-bromophenoxy)acetate
CID 9140402
[2-(2-cyanoanilino)-2-oxoethyl] 4-(4-acetylphenoxy)butanoate
CID 7196431
[2-(2-cyanoanilino)-2-oxoethyl] 2-(2-propan-2-ylphenoxy)acetate
CID 7903860
[2-(2-bromoanilino)-2-oxoethyl] 2-(4-nitrophenoxy)acetate
CID 7770703
[2-(2-cyanoanilino)-2-oxoethyl] (3S)-3-phenylbutanoate
CID 7266075
2-(4-bromophenoxy)ethyl 2-(2-cyanophenoxy)acetate
CID 5157720
[2-[4-(cyanomethyl)anilino]-2-oxoethyl] 2-(4-bromophenoxy)acetate
CID 8941088

Frequently Asked Questions

What is the IUPAC name of [2-(2-cyanoanilino)-2-oxoethyl] 2-(4-bromophenoxy)acetate?
The IUPAC name of [2-(2-cyanoanilino)-2-oxoethyl] 2-(4-bromophenoxy)acetate (CID 7842616) is [2-(2-cyanoanilino)-2-oxoethyl] 2-(4-bromophenoxy)acetate.
What is the SMILES notation for [2-(2-cyanoanilino)-2-oxoethyl] 2-(4-bromophenoxy)acetate?
The canonical SMILES for [2-(2-cyanoanilino)-2-oxoethyl] 2-(4-bromophenoxy)acetate is N#Cc1ccccc1NC(=O)COC(=O)COc1ccc(Br)cc1.
What is the InChIKey of [2-(2-cyanoanilino)-2-oxoethyl] 2-(4-bromophenoxy)acetate?
The InChIKey is BHBGREJLTSFSGS-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H13BrN2O4/c18-13-5-7-14(8-6-13)23-11-17(22)24-10-16(21)20-15-4-2-1-3-12(15)9-19/h1-8H,10-11H2,(H,20,21).
What are the key properties of [2-(2-cyanoanilino)-2-oxoethyl] 2-(4-bromophenoxy)acetate?
[2-(2-cyanoanilino)-2-oxoethyl] 2-(4-bromophenoxy)acetate has a molecular weight of 389.21 g/mol, XLogP of 2.88, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(2-cyanoanilino)-2-oxoethyl] 2-(4-bromophenoxy)acetate is sourced from PubChem (CID 7842616), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).