4-[2-[2-[2-[2-(2,5-dibromophenoxy)ethoxy]ethoxy]ethoxy]ethylamino]-4-oxobutanoic acid

C18H25Br2NO7 — CID 53338797

IUPAC4-[2-[2-[2-[2-(2,5-dibromophenoxy)ethoxy]ethoxy]ethoxy]ethylamino]-4-oxobutanoic acid
SMILESO=C(O)CCC(=O)NCCOCCOCCOCCOc1cc(Br)ccc1Br
InChIInChI=1S/C18H25Br2NO7/c19-14-1-2-15(20)16(13-14)28-12-11-27-10-9-26-8-7-25-6-5-21-17(22)3-4-18(23)24/h1-2,13H,3-12H2,(H,21,22)(H,23,24)
InChIKeyOQHQWQCSKAZAEA-UHFFFAOYSA-N
MW527.21 g/mol
LogP2.62
Rot. Bonds16

About 4-[2-[2-[2-[2-(2,5-dibromophenoxy)ethoxy]ethoxy]ethoxy]ethylamino]-4-oxobutanoic acid

4-[2-[2-[2-[2-(2,5-dibromophenoxy)ethoxy]ethoxy]ethoxy]ethylamino]-4-oxobutanoic acid (PubChem CID 53338797) has the molecular formula C18H25Br2NO7 and a molecular weight of 527.21 g/mol. Its IUPAC name is 4-[2-[2-[2-[2-(2,5-dibromophenoxy)ethoxy]ethoxy]ethoxy]ethylamino]-4-oxobutanoic acid.

Molecular Properties

Compound Name4-[2-[2-[2-[2-(2,5-dibromophenoxy)ethoxy]ethoxy]ethoxy]ethylamino]-4-oxobutanoic acid
PubChem CID53338797
Molecular FormulaC18H25Br2NO7
Molecular Weight527.21 g/mol
Exact Mass525.00
IUPAC Name4-[2-[2-[2-[2-(2,5-dibromophenoxy)ethoxy]ethoxy]ethoxy]ethylamino]-4-oxobutanoic acid
SMILESO=C(O)CCC(=O)NCCOCCOCCOCCOc1cc(Br)ccc1Br
InChIInChI=1S/C18H25Br2NO7/c19-14-1-2-15(20)16(13-14)28-12-11-27-10-9-26-8-7-25-6-5-21-17(22)3-4-18(23)24/h1-2,13H,3-12H2,(H,21,22)(H,23,24)
InChIKeyOQHQWQCSKAZAEA-UHFFFAOYSA-N
XLogP2.62
TPSA103.32 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds16
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500527.21
LogP ≤ 52.62
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

Analyze 4-[2-[2-[2-[2-(2,5-dibromophenoxy)ethoxy]ethoxy]ethoxy]ethylamino]-4-oxobutanoic acid with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

2-[2-[2-[2-(2,5-dibromophenoxy)ethoxy]ethoxy]ethoxy]ethanol
CID 53338792
3-[[5-bromo-2-(2-ethoxyethoxy)phenyl]carbamoylamino]propanoic acid
CID 122089119
4-[2-(2,4-dichlorophenoxy)ethylamino]-4-oxobutanoic acid
CID 9156378
1,4-dibromo-2-[2-(2,4-dibromophenoxy)ethoxy]benzene
CID 59907339
methyl 4-bromo-3-[2-[2-[2-[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]benzoate
CID 170966297
5-oxo-5-[2-[2-(2-oxoethoxy)ethoxy]ethylamino]pentanoic acid
CID 144843622
3-[[2-(5-bromo-2-methoxyphenyl)acetyl]amino]propanoic acid
CID 119177169
N-[2-(2-bromophenoxy)ethyl]-3-phenoxypropanamide
CID 113099576
4-[(5-bromo-2-methoxyphenyl)methylamino]-4-oxobutanoic acid
CID 115163690
4-[2-[2-[2-[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethoxy]ethoxy]ethoxy]ethylamino]-4-oxobutanoic acid
CID 167337700
3-[2-[2-[2-[3-[3-[3-[2-[2-[2-(2-carboxyethoxy)ethoxy]ethoxy]ethylamino]-3-oxopropoxy]propoxy]propanoylamino]ethoxy]ethoxy]ethoxy]propanoic acid
CID 123748562
16-[2-[2-[2-[2-[(2-bromoacetyl)amino]ethoxy]ethoxy]ethoxy]ethylamino]-16-oxohexadecanoic acid
CID 167312728

Frequently Asked Questions

What is the IUPAC name of 4-[2-[2-[2-[2-(2,5-dibromophenoxy)ethoxy]ethoxy]ethoxy]ethylamino]-4-oxobutanoic acid?
The IUPAC name of 4-[2-[2-[2-[2-(2,5-dibromophenoxy)ethoxy]ethoxy]ethoxy]ethylamino]-4-oxobutanoic acid (CID 53338797) is 4-[2-[2-[2-[2-(2,5-dibromophenoxy)ethoxy]ethoxy]ethoxy]ethylamino]-4-oxobutanoic acid.
What is the SMILES notation for 4-[2-[2-[2-[2-(2,5-dibromophenoxy)ethoxy]ethoxy]ethoxy]ethylamino]-4-oxobutanoic acid?
The canonical SMILES for 4-[2-[2-[2-[2-(2,5-dibromophenoxy)ethoxy]ethoxy]ethoxy]ethylamino]-4-oxobutanoic acid is O=C(O)CCC(=O)NCCOCCOCCOCCOc1cc(Br)ccc1Br.
What is the InChIKey of 4-[2-[2-[2-[2-(2,5-dibromophenoxy)ethoxy]ethoxy]ethoxy]ethylamino]-4-oxobutanoic acid?
The InChIKey is OQHQWQCSKAZAEA-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H25Br2NO7/c19-14-1-2-15(20)16(13-14)28-12-11-27-10-9-26-8-7-25-6-5-21-17(22)3-4-18(23)24/h1-2,13H,3-12H2,(H,21,22)(H,23,24).
What are the key properties of 4-[2-[2-[2-[2-(2,5-dibromophenoxy)ethoxy]ethoxy]ethoxy]ethylamino]-4-oxobutanoic acid?
4-[2-[2-[2-[2-(2,5-dibromophenoxy)ethoxy]ethoxy]ethoxy]ethylamino]-4-oxobutanoic acid has a molecular weight of 527.21 g/mol, XLogP of 2.62, 16 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[2-[2-[2-[2-(2,5-dibromophenoxy)ethoxy]ethoxy]ethoxy]ethylamino]-4-oxobutanoic acid is sourced from PubChem (CID 53338797), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).