2-(4-bromophenoxy)ethyl 4-oxo-4-phenylbutanoate

C18H17BrO4 — CID 55324989

IUPAC2-(4-bromophenoxy)ethyl 4-oxo-4-phenylbutanoate
SMILESO=C(CCC(=O)c1ccccc1)OCCOc1ccc(Br)cc1
InChIInChI=1S/C18H17BrO4/c19-15-6-8-16(9-7-15)22-12-13-23-18(21)11-10-17(20)14-4-2-1-3-5-14/h1-9H,10-13H2
InChIKeyNXZIMGZXEVSFGR-UHFFFAOYSA-N
MW377.23 g/mol
LogP4.03
Rot. Bonds8

About 2-(4-bromophenoxy)ethyl 4-oxo-4-phenylbutanoate

2-(4-bromophenoxy)ethyl 4-oxo-4-phenylbutanoate (PubChem CID 55324989) has the molecular formula C18H17BrO4 and a molecular weight of 377.23 g/mol. Its IUPAC name is 2-(4-bromophenoxy)ethyl 4-oxo-4-phenylbutanoate.

Molecular Properties

Compound Name2-(4-bromophenoxy)ethyl 4-oxo-4-phenylbutanoate
PubChem CID55324989
Molecular FormulaC18H17BrO4
Molecular Weight377.23 g/mol
Exact Mass376.03
IUPAC Name2-(4-bromophenoxy)ethyl 4-oxo-4-phenylbutanoate
SMILESO=C(CCC(=O)c1ccccc1)OCCOc1ccc(Br)cc1
InChIInChI=1S/C18H17BrO4/c19-15-6-8-16(9-7-15)22-12-13-23-18(21)11-10-17(20)14-4-2-1-3-5-14/h1-9H,10-13H2
InChIKeyNXZIMGZXEVSFGR-UHFFFAOYSA-N
XLogP4.03
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500377.23
LogP ≤ 54.03
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

2-(4-bromophenoxy)ethyl 3-[(4-oxo-4-phenylbutanoyl)amino]propanoate
CID 47011995
[4-[2-(4-bromophenoxy)ethoxy]phenyl]-phenylmethanone
CID 7717760
(4-oxo-4-phenylbutyl) 4-oxo-4-phenylbutanoate
CID 101243722
[2-[2-(4-ethoxyphenoxy)ethylamino]-2-oxoethyl] 4-oxo-4-phenylbutanoate
CID 27957877
2-[2-[2-[2-(4-bromophenoxy)ethoxy]ethoxy]ethoxy]ethyl hydrogen carbonate
CID 153491025
4-[2-(4-bromophenoxy)ethoxy]benzoic acid
CID 20984535
10-O-[2-(4-bromophenoxy)ethyl] 1-O-propyl decanedioate
CID 91740180
3-(4-bromophenoxy)-1-pyridin-4-ylpropan-1-one
CID 54971367
hexyl 4-oxo-4-phenylbutanoate
CID 12510433
butyl 4-oxo-4-(4-propoxyphenyl)butanoate
CID 60731121
2-(4-bromophenoxy)ethyl 3-aminobenzoate
CID 60665379
1-phenyl-3-(4-propanoylphenoxy)propan-1-one
CID 116692107

Frequently Asked Questions

What is the IUPAC name of 2-(4-bromophenoxy)ethyl 4-oxo-4-phenylbutanoate?
The IUPAC name of 2-(4-bromophenoxy)ethyl 4-oxo-4-phenylbutanoate (CID 55324989) is 2-(4-bromophenoxy)ethyl 4-oxo-4-phenylbutanoate.
What is the SMILES notation for 2-(4-bromophenoxy)ethyl 4-oxo-4-phenylbutanoate?
The canonical SMILES for 2-(4-bromophenoxy)ethyl 4-oxo-4-phenylbutanoate is O=C(CCC(=O)c1ccccc1)OCCOc1ccc(Br)cc1.
What is the InChIKey of 2-(4-bromophenoxy)ethyl 4-oxo-4-phenylbutanoate?
The InChIKey is NXZIMGZXEVSFGR-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H17BrO4/c19-15-6-8-16(9-7-15)22-12-13-23-18(21)11-10-17(20)14-4-2-1-3-5-14/h1-9H,10-13H2.
What are the key properties of 2-(4-bromophenoxy)ethyl 4-oxo-4-phenylbutanoate?
2-(4-bromophenoxy)ethyl 4-oxo-4-phenylbutanoate has a molecular weight of 377.23 g/mol, XLogP of 4.03, 8 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-bromophenoxy)ethyl 4-oxo-4-phenylbutanoate is sourced from PubChem (CID 55324989), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).