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

C17H13BrN2O4 — CID 9140419

IUPAC[2-(4-cyanoanilino)-2-oxoethyl] 2-(4-bromophenoxy)acetate
SMILESN#Cc1ccc(NC(=O)COC(=O)COc2ccc(Br)cc2)cc1
InChIInChI=1S/C17H13BrN2O4/c18-13-3-7-15(8-4-13)23-11-17(22)24-10-16(21)20-14-5-1-12(9-19)2-6-14/h1-8H,10-11H2,(H,20,21)
InChIKeyWKXCBYIOZVTLLP-UHFFFAOYSA-N
MW389.21 g/mol
LogP2.88
Rot. Bonds6

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

[2-(4-cyanoanilino)-2-oxoethyl] 2-(4-bromophenoxy)acetate (PubChem CID 9140419) has the molecular formula C17H13BrN2O4 and a molecular weight of 389.21 g/mol. Its IUPAC name is [2-(4-cyanoanilino)-2-oxoethyl] 2-(4-bromophenoxy)acetate.

Molecular Properties

Compound Name[2-(4-cyanoanilino)-2-oxoethyl] 2-(4-bromophenoxy)acetate
PubChem CID9140419
Molecular FormulaC17H13BrN2O4
Molecular Weight389.21 g/mol
Exact Mass388.01
IUPAC Name[2-(4-cyanoanilino)-2-oxoethyl] 2-(4-bromophenoxy)acetate
SMILESN#Cc1ccc(NC(=O)COC(=O)COc2ccc(Br)cc2)cc1
InChIInChI=1S/C17H13BrN2O4/c18-13-3-7-15(8-4-13)23-11-17(22)24-10-16(21)20-14-5-1-12(9-19)2-6-14/h1-8H,10-11H2,(H,20,21)
InChIKeyWKXCBYIOZVTLLP-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

N-(4-bromophenyl)-2-(4-cyanophenoxy)acetamide
CID 7818711
[2-(4-cyanoanilino)-2-oxoethyl] 2-(4-methoxyphenoxy)acetate
CID 2592546
N-(4-bromophenyl)-2-[4-(4-cyanophenyl)phenoxy]acetamide
CID 3473577
[2-[4-(cyanomethyl)anilino]-2-oxoethyl] 2-(4-bromophenoxy)acetate
CID 8941088
[2-oxo-2-[4-(trifluoromethoxy)anilino]ethyl] 2-(4-cyanophenoxy)acetate
CID 7843207
[2-(4-cyanoanilino)-2-oxoethyl] 2-(3,4-dimethylphenoxy)acetate
CID 8923798
[2-(4-cyanoanilino)-2-oxoethyl] 2-(3-fluorophenoxy)acetate
CID 8915640
N-(4-cyanophenyl)-2-[4-(4-cyanophenyl)phenoxy]acetamide
CID 7966728
[2-(2-cyanoanilino)-2-oxoethyl] 2-(4-bromophenoxy)acetate
CID 7842616
[2-(3-fluoro-4-methylanilino)-2-oxoethyl] 2-(4-cyanophenoxy)acetate
CID 7842786
2-(4-bromophenoxy)-N-[(4-cyanophenyl)carbamothioyl]acetamide
CID 3340919
[2-(4-cyanoanilino)-2-oxoethyl] propanoate
CID 7851425

Frequently Asked Questions

What is the IUPAC name of [2-(4-cyanoanilino)-2-oxoethyl] 2-(4-bromophenoxy)acetate?
The IUPAC name of [2-(4-cyanoanilino)-2-oxoethyl] 2-(4-bromophenoxy)acetate (CID 9140419) is [2-(4-cyanoanilino)-2-oxoethyl] 2-(4-bromophenoxy)acetate.
What is the SMILES notation for [2-(4-cyanoanilino)-2-oxoethyl] 2-(4-bromophenoxy)acetate?
The canonical SMILES for [2-(4-cyanoanilino)-2-oxoethyl] 2-(4-bromophenoxy)acetate is N#Cc1ccc(NC(=O)COC(=O)COc2ccc(Br)cc2)cc1.
What is the InChIKey of [2-(4-cyanoanilino)-2-oxoethyl] 2-(4-bromophenoxy)acetate?
The InChIKey is WKXCBYIOZVTLLP-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H13BrN2O4/c18-13-3-7-15(8-4-13)23-11-17(22)24-10-16(21)20-14-5-1-12(9-19)2-6-14/h1-8H,10-11H2,(H,20,21).
What are the key properties of [2-(4-cyanoanilino)-2-oxoethyl] 2-(4-bromophenoxy)acetate?
[2-(4-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-(4-cyanoanilino)-2-oxoethyl] 2-(4-bromophenoxy)acetate is sourced from PubChem (CID 9140419), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).