[2-(4-chloroanilino)-2-oxoethyl] 2-(3-bromophenoxy)acetate

C16H13BrClNO4 — CID 7695103

IUPAC[2-(4-chloroanilino)-2-oxoethyl] 2-(3-bromophenoxy)acetate
SMILESO=C(COC(=O)COc1cccc(Br)c1)Nc1ccc(Cl)cc1
InChIInChI=1S/C16H13BrClNO4/c17-11-2-1-3-14(8-11)22-10-16(21)23-9-15(20)19-13-6-4-12(18)5-7-13/h1-8H,9-10H2,(H,19,20)
InChIKeyMATIJANNOKMTOR-UHFFFAOYSA-N
MW398.64 g/mol
LogP3.66
Rot. Bonds6

About [2-(4-chloroanilino)-2-oxoethyl] 2-(3-bromophenoxy)acetate

[2-(4-chloroanilino)-2-oxoethyl] 2-(3-bromophenoxy)acetate (PubChem CID 7695103) has the molecular formula C16H13BrClNO4 and a molecular weight of 398.64 g/mol. Its IUPAC name is [2-(4-chloroanilino)-2-oxoethyl] 2-(3-bromophenoxy)acetate.

Molecular Properties

Compound Name[2-(4-chloroanilino)-2-oxoethyl] 2-(3-bromophenoxy)acetate
PubChem CID7695103
Molecular FormulaC16H13BrClNO4
Molecular Weight398.64 g/mol
Exact Mass396.97
IUPAC Name[2-(4-chloroanilino)-2-oxoethyl] 2-(3-bromophenoxy)acetate
SMILESO=C(COC(=O)COc1cccc(Br)c1)Nc1ccc(Cl)cc1
InChIInChI=1S/C16H13BrClNO4/c17-11-2-1-3-14(8-11)22-10-16(21)23-9-15(20)19-13-6-4-12(18)5-7-13/h1-8H,9-10H2,(H,19,20)
InChIKeyMATIJANNOKMTOR-UHFFFAOYSA-N
XLogP3.66
TPSA64.63 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500398.64
LogP ≤ 53.66
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

[2-[4-(dimethylamino)anilino]-2-oxoethyl] 2-(3-bromophenoxy)acetate
CID 7970608
[2-[4-(difluoromethoxy)anilino]-2-oxoethyl] 2-(3-bromophenoxy)acetate
CID 2388045
[2-(4-bromoanilino)-2-oxoethyl] 2-(3-acetylphenoxy)acetate
CID 8526262
[2-(4-acetamidoanilino)-2-oxoethyl] 2-(4-chlorophenoxy)acetate
CID 2521223
[2-(3-methylanilino)-2-oxoethyl] 2-(3-chlorophenoxy)acetate
CID 7803920
[2-(4-acetamidophenyl)-2-oxoethyl] 2-(3-bromophenoxy)acetate
CID 7970486
2-(3-bromophenoxy)-N-(4-sulfamoylphenyl)acetamide
CID 1120128
[2-(3-bromoanilino)-2-oxoethyl] 2-(3,4-dimethylphenoxy)acetate
CID 4803885
[2-(tert-butylamino)-2-oxoethyl] 2-(3-bromophenoxy)acetate
CID 7694703
N-(4-chlorophenyl)-2-(3-ethoxyphenoxy)acetamide
CID 112977797
propyl 4-[[2-[2-(3-chlorophenoxy)acetyl]oxyacetyl]amino]benzoate
CID 7803729
[2-(5-chloro-2-fluoroanilino)-2-oxoethyl] 2-(3-chlorophenoxy)acetate
CID 7803669

Frequently Asked Questions

What is the IUPAC name of [2-(4-chloroanilino)-2-oxoethyl] 2-(3-bromophenoxy)acetate?
The IUPAC name of [2-(4-chloroanilino)-2-oxoethyl] 2-(3-bromophenoxy)acetate (CID 7695103) is [2-(4-chloroanilino)-2-oxoethyl] 2-(3-bromophenoxy)acetate.
What is the SMILES notation for [2-(4-chloroanilino)-2-oxoethyl] 2-(3-bromophenoxy)acetate?
The canonical SMILES for [2-(4-chloroanilino)-2-oxoethyl] 2-(3-bromophenoxy)acetate is O=C(COC(=O)COc1cccc(Br)c1)Nc1ccc(Cl)cc1.
What is the InChIKey of [2-(4-chloroanilino)-2-oxoethyl] 2-(3-bromophenoxy)acetate?
The InChIKey is MATIJANNOKMTOR-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H13BrClNO4/c17-11-2-1-3-14(8-11)22-10-16(21)23-9-15(20)19-13-6-4-12(18)5-7-13/h1-8H,9-10H2,(H,19,20).
What are the key properties of [2-(4-chloroanilino)-2-oxoethyl] 2-(3-bromophenoxy)acetate?
[2-(4-chloroanilino)-2-oxoethyl] 2-(3-bromophenoxy)acetate has a molecular weight of 398.64 g/mol, XLogP of 3.66, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(4-chloroanilino)-2-oxoethyl] 2-(3-bromophenoxy)acetate is sourced from PubChem (CID 7695103), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).