ethyl 4-[[4-(4-bromophenyl)-4-oxobutanoyl]amino]butanoate

C16H20BrNO4 — CID 102603505

IUPACethyl 4-[[4-(4-bromophenyl)-4-oxobutanoyl]amino]butanoate
SMILESCCOC(=O)CCCNC(=O)CCC(=O)c1ccc(Br)cc1
InChIInChI=1S/C16H20BrNO4/c1-2-22-16(21)4-3-11-18-15(20)10-9-14(19)12-5-7-13(17)8-6-12/h5-8H,2-4,9-11H2,1H3,(H,18,20)
InChIKeyCWEWJYXNKRUFOT-UHFFFAOYSA-N
MW370.24 g/mol
LogP2.87
Rot. Bonds9

About ethyl 4-[[4-(4-bromophenyl)-4-oxobutanoyl]amino]butanoate

ethyl 4-[[4-(4-bromophenyl)-4-oxobutanoyl]amino]butanoate (PubChem CID 102603505) has the molecular formula C16H20BrNO4 and a molecular weight of 370.24 g/mol. Its IUPAC name is ethyl 4-[[4-(4-bromophenyl)-4-oxobutanoyl]amino]butanoate.

Molecular Properties

Compound Nameethyl 4-[[4-(4-bromophenyl)-4-oxobutanoyl]amino]butanoate
PubChem CID102603505
Molecular FormulaC16H20BrNO4
Molecular Weight370.24 g/mol
Exact Mass369.06
IUPAC Nameethyl 4-[[4-(4-bromophenyl)-4-oxobutanoyl]amino]butanoate
SMILESCCOC(=O)CCCNC(=O)CCC(=O)c1ccc(Br)cc1
InChIInChI=1S/C16H20BrNO4/c1-2-22-16(21)4-3-11-18-15(20)10-9-14(19)12-5-7-13(17)8-6-12/h5-8H,2-4,9-11H2,1H3,(H,18,20)
InChIKeyCWEWJYXNKRUFOT-UHFFFAOYSA-N
XLogP2.87
TPSA72.47 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500370.24
LogP ≤ 52.87
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

ethyl 7-(4-bromophenyl)-4,7-dioxoheptanoate;methanamine
CID 123826611
ethyl 4-(pentanoylamino)butanoate
CID 60654722
ethyl 4-[(4-carbamoylbenzoyl)amino]butanoate
CID 37260222
2-(4-bromophenoxy)ethyl 3-[(4-oxo-4-phenylbutanoyl)amino]propanoate
CID 47011995
ethyl 4-[(3,4-dimethylbenzoyl)amino]butanoate
CID 60637398
ethyl 4-[4-(methylamino)butanoylamino]butanoate;hydrochloride
CID 119726258
ethyl 7-(4-methylphenyl)-7-oxoheptanoate
CID 24727327
5-[(4-ethoxy-4-oxobutyl)amino]-5-oxopentanoic acid
CID 64576360
ethyl 4-(3-phenoxypropanoylamino)butanoate
CID 60637552
[2-[(4-ethoxy-4-oxobutyl)amino]-2-oxoethyl] 5-bromopyridine-3-carboxylate
CID 2605977
N-[2-[[4-(4-methylphenyl)-4-oxobutanoyl]amino]ethyl]pentanamide
CID 108540679
ethyl 5-[4-(chloromethyl)phenyl]-5-oxopentanoate
CID 157064141

Frequently Asked Questions

What is the IUPAC name of ethyl 4-[[4-(4-bromophenyl)-4-oxobutanoyl]amino]butanoate?
The IUPAC name of ethyl 4-[[4-(4-bromophenyl)-4-oxobutanoyl]amino]butanoate (CID 102603505) is ethyl 4-[[4-(4-bromophenyl)-4-oxobutanoyl]amino]butanoate.
What is the SMILES notation for ethyl 4-[[4-(4-bromophenyl)-4-oxobutanoyl]amino]butanoate?
The canonical SMILES for ethyl 4-[[4-(4-bromophenyl)-4-oxobutanoyl]amino]butanoate is CCOC(=O)CCCNC(=O)CCC(=O)c1ccc(Br)cc1.
What is the InChIKey of ethyl 4-[[4-(4-bromophenyl)-4-oxobutanoyl]amino]butanoate?
The InChIKey is CWEWJYXNKRUFOT-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H20BrNO4/c1-2-22-16(21)4-3-11-18-15(20)10-9-14(19)12-5-7-13(17)8-6-12/h5-8H,2-4,9-11H2,1H3,(H,18,20).
What are the key properties of ethyl 4-[[4-(4-bromophenyl)-4-oxobutanoyl]amino]butanoate?
ethyl 4-[[4-(4-bromophenyl)-4-oxobutanoyl]amino]butanoate has a molecular weight of 370.24 g/mol, XLogP of 2.87, 9 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4-[[4-(4-bromophenyl)-4-oxobutanoyl]amino]butanoate is sourced from PubChem (CID 102603505), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).