2-(4-bromophenoxy)ethyl 3-[(4-oxo-4-phenylbutanoyl)amino]propanoate

C21H22BrNO5 — CID 47011995

IUPAC2-(4-bromophenoxy)ethyl 3-[(4-oxo-4-phenylbutanoyl)amino]propanoate
SMILESO=C(CCC(=O)c1ccccc1)NCCC(=O)OCCOc1ccc(Br)cc1
InChIInChI=1S/C21H22BrNO5/c22-17-6-8-18(9-7-17)27-14-15-28-21(26)12-13-23-20(25)11-10-19(24)16-4-2-1-3-5-16/h1-9H,10-15H2,(H,23,25)
InChIKeyXDOCCTCLPUOGJE-UHFFFAOYSA-N
MW448.31 g/mol
LogP3.54
Rot. Bonds11

About 2-(4-bromophenoxy)ethyl 3-[(4-oxo-4-phenylbutanoyl)amino]propanoate

2-(4-bromophenoxy)ethyl 3-[(4-oxo-4-phenylbutanoyl)amino]propanoate (PubChem CID 47011995) has the molecular formula C21H22BrNO5 and a molecular weight of 448.31 g/mol. Its IUPAC name is 2-(4-bromophenoxy)ethyl 3-[(4-oxo-4-phenylbutanoyl)amino]propanoate.

Molecular Properties

Compound Name2-(4-bromophenoxy)ethyl 3-[(4-oxo-4-phenylbutanoyl)amino]propanoate
PubChem CID47011995
Molecular FormulaC21H22BrNO5
Molecular Weight448.31 g/mol
Exact Mass447.07
IUPAC Name2-(4-bromophenoxy)ethyl 3-[(4-oxo-4-phenylbutanoyl)amino]propanoate
SMILESO=C(CCC(=O)c1ccccc1)NCCC(=O)OCCOc1ccc(Br)cc1
InChIInChI=1S/C21H22BrNO5/c22-17-6-8-18(9-7-17)27-14-15-28-21(26)12-13-23-20(25)11-10-19(24)16-4-2-1-3-5-16/h1-9H,10-15H2,(H,23,25)
InChIKeyXDOCCTCLPUOGJE-UHFFFAOYSA-N
XLogP3.54
TPSA81.70 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds11
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500448.31
LogP ≤ 53.54
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze 2-(4-bromophenoxy)ethyl 3-[(4-oxo-4-phenylbutanoyl)amino]propanoate 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-(4-bromophenoxy)ethyl 4-oxo-4-phenylbutanoate
CID 55324989
[2-[2-(4-ethoxyphenoxy)ethylamino]-2-oxoethyl] 4-oxo-4-phenylbutanoate
CID 27957877
2-(4-bromophenoxy)-N-(3-phenoxypropyl)acetamide
CID 9245994
(4-chlorophenyl)methyl 3-[(4-oxo-4-phenylbutanoyl)amino]propanoate
CID 9333216
ethyl 4-[[4-(4-bromophenyl)-4-oxobutanoyl]amino]butanoate
CID 102603505
[4-[2-(4-bromophenoxy)ethoxy]phenyl]-phenylmethanone
CID 7717760
3-(4-bromophenoxy)-N-(2-hydroxyethyl)propanamide
CID 43427786
N-[2-[[4-(4-ethoxyphenyl)-4-oxobutanoyl]amino]ethyl]benzamide
CID 134046513
2-(4-bromophenoxy)ethyl 6-(carbamoylamino)hexanoate
CID 8860174
3-[[2-(4-bromophenoxy)acetyl]amino]propanamide
CID 122142658
N-[3-(4-fluorophenoxy)propyl]-4-(4-fluorophenyl)-4-oxobutanamide
CID 110307315
7-amino-N-[2-(4-bromophenoxy)ethyl]heptanamide
CID 119757498

Frequently Asked Questions

What is the IUPAC name of 2-(4-bromophenoxy)ethyl 3-[(4-oxo-4-phenylbutanoyl)amino]propanoate?
The IUPAC name of 2-(4-bromophenoxy)ethyl 3-[(4-oxo-4-phenylbutanoyl)amino]propanoate (CID 47011995) is 2-(4-bromophenoxy)ethyl 3-[(4-oxo-4-phenylbutanoyl)amino]propanoate.
What is the SMILES notation for 2-(4-bromophenoxy)ethyl 3-[(4-oxo-4-phenylbutanoyl)amino]propanoate?
The canonical SMILES for 2-(4-bromophenoxy)ethyl 3-[(4-oxo-4-phenylbutanoyl)amino]propanoate is O=C(CCC(=O)c1ccccc1)NCCC(=O)OCCOc1ccc(Br)cc1.
What is the InChIKey of 2-(4-bromophenoxy)ethyl 3-[(4-oxo-4-phenylbutanoyl)amino]propanoate?
The InChIKey is XDOCCTCLPUOGJE-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H22BrNO5/c22-17-6-8-18(9-7-17)27-14-15-28-21(26)12-13-23-20(25)11-10-19(24)16-4-2-1-3-5-16/h1-9H,10-15H2,(H,23,25).
What are the key properties of 2-(4-bromophenoxy)ethyl 3-[(4-oxo-4-phenylbutanoyl)amino]propanoate?
2-(4-bromophenoxy)ethyl 3-[(4-oxo-4-phenylbutanoyl)amino]propanoate has a molecular weight of 448.31 g/mol, XLogP of 3.54, 11 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-bromophenoxy)ethyl 3-[(4-oxo-4-phenylbutanoyl)amino]propanoate is sourced from PubChem (CID 47011995), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).