[2-(4-bromo-2-fluoroanilino)-2-oxoethyl] 2-(2-formylphenoxy)acetate

C17H13BrFNO5 — CID 8609611

IUPAC[2-(4-bromo-2-fluoroanilino)-2-oxoethyl] 2-(2-formylphenoxy)acetate
SMILESO=Cc1ccccc1OCC(=O)OCC(=O)Nc1ccc(Br)cc1F
InChIInChI=1S/C17H13BrFNO5/c18-12-5-6-14(13(19)7-12)20-16(22)9-25-17(23)10-24-15-4-2-1-3-11(15)8-21/h1-8H,9-10H2,(H,20,22)
InChIKeyARQJCLWRKHVDAZ-UHFFFAOYSA-N
MW410.20 g/mol
LogP2.96
Rot. Bonds7

About [2-(4-bromo-2-fluoroanilino)-2-oxoethyl] 2-(2-formylphenoxy)acetate

[2-(4-bromo-2-fluoroanilino)-2-oxoethyl] 2-(2-formylphenoxy)acetate (PubChem CID 8609611) has the molecular formula C17H13BrFNO5 and a molecular weight of 410.20 g/mol. Its IUPAC name is [2-(4-bromo-2-fluoroanilino)-2-oxoethyl] 2-(2-formylphenoxy)acetate.

Molecular Properties

Compound Name[2-(4-bromo-2-fluoroanilino)-2-oxoethyl] 2-(2-formylphenoxy)acetate
PubChem CID8609611
Molecular FormulaC17H13BrFNO5
Molecular Weight410.20 g/mol
Exact Mass409.00
IUPAC Name[2-(4-bromo-2-fluoroanilino)-2-oxoethyl] 2-(2-formylphenoxy)acetate
SMILESO=Cc1ccccc1OCC(=O)OCC(=O)Nc1ccc(Br)cc1F
InChIInChI=1S/C17H13BrFNO5/c18-12-5-6-14(13(19)7-12)20-16(22)9-25-17(23)10-24-15-4-2-1-3-11(15)8-21/h1-8H,9-10H2,(H,20,22)
InChIKeyARQJCLWRKHVDAZ-UHFFFAOYSA-N
XLogP2.96
TPSA81.70 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500410.20
LogP ≤ 52.96
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

N-(4-bromo-2-fluorophenyl)-2-(2-formylphenoxy)acetamide
CID 17202089
[2-(2-methylsulfanylanilino)-2-oxoethyl] 2-(2-formylphenoxy)acetate
CID 8609898
[2-(4-bromo-2-fluoroanilino)-2-oxoethyl] 2-(4-chloro-2-methylphenoxy)acetate
CID 35564996
[2-(4-bromo-2-fluoroanilino)-2-oxoethyl] 2-(4-methoxyphenoxy)acetate
CID 2466756
[2-(2,3-dichloroanilino)-2-oxoethyl] 2-(2-formylphenoxy)acetate
CID 8609856
[2-oxo-2-(2-propan-2-ylanilino)ethyl] 2-(2-formylphenoxy)acetate
CID 8609788
[2-(2,4-difluoroanilino)-2-oxoethyl] 2-(2-methylphenoxy)acetate
CID 2555443
2-(4-bromo-2-fluorophenoxy)-N-(2,4-difluorophenyl)acetamide
CID 2523027
N-(4-bromophenyl)-2-(2-formylphenoxy)acetamide
CID 7128222
[2-(2-bromoanilino)-2-oxoethyl] 2-(2-fluorophenoxy)acetate
CID 7842438
[2-(4-bromo-2-fluoroanilino)-2-oxoethyl] 4-fluorobenzoate
CID 2627910
2-(4-bromo-2-formylphenoxy)-N-(2,6-difluorophenyl)acetamide
CID 7820166

Frequently Asked Questions

What is the IUPAC name of [2-(4-bromo-2-fluoroanilino)-2-oxoethyl] 2-(2-formylphenoxy)acetate?
The IUPAC name of [2-(4-bromo-2-fluoroanilino)-2-oxoethyl] 2-(2-formylphenoxy)acetate (CID 8609611) is [2-(4-bromo-2-fluoroanilino)-2-oxoethyl] 2-(2-formylphenoxy)acetate.
What is the SMILES notation for [2-(4-bromo-2-fluoroanilino)-2-oxoethyl] 2-(2-formylphenoxy)acetate?
The canonical SMILES for [2-(4-bromo-2-fluoroanilino)-2-oxoethyl] 2-(2-formylphenoxy)acetate is O=Cc1ccccc1OCC(=O)OCC(=O)Nc1ccc(Br)cc1F.
What is the InChIKey of [2-(4-bromo-2-fluoroanilino)-2-oxoethyl] 2-(2-formylphenoxy)acetate?
The InChIKey is ARQJCLWRKHVDAZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H13BrFNO5/c18-12-5-6-14(13(19)7-12)20-16(22)9-25-17(23)10-24-15-4-2-1-3-11(15)8-21/h1-8H,9-10H2,(H,20,22).
What are the key properties of [2-(4-bromo-2-fluoroanilino)-2-oxoethyl] 2-(2-formylphenoxy)acetate?
[2-(4-bromo-2-fluoroanilino)-2-oxoethyl] 2-(2-formylphenoxy)acetate has a molecular weight of 410.20 g/mol, XLogP of 2.96, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(4-bromo-2-fluoroanilino)-2-oxoethyl] 2-(2-formylphenoxy)acetate is sourced from PubChem (CID 8609611), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).