ethyl 5-(4-bromophenyl)-3-oxopent-4-enoate

C13H13BrO3 — CID 54174182

IUPACethyl 5-(4-bromophenyl)-3-oxopent-4-enoate
SMILESCCOC(=O)CC(=O)C=Cc1ccc(Br)cc1
InChIInChI=1S/C13H13BrO3/c1-2-17-13(16)9-12(15)8-5-10-3-6-11(14)7-4-10/h3-8H,2,9H2,1H3
InChIKeyOXBYVEOGAFHPGS-UHFFFAOYSA-N
MW297.15 g/mol
LogP2.98
Rot. Bonds5

About ethyl 5-(4-bromophenyl)-3-oxopent-4-enoate

ethyl 5-(4-bromophenyl)-3-oxopent-4-enoate (PubChem CID 54174182) has the molecular formula C13H13BrO3 and a molecular weight of 297.15 g/mol. Its IUPAC name is ethyl 5-(4-bromophenyl)-3-oxopent-4-enoate.

Molecular Properties

Compound Nameethyl 5-(4-bromophenyl)-3-oxopent-4-enoate
PubChem CID54174182
Molecular FormulaC13H13BrO3
Molecular Weight297.15 g/mol
Exact Mass296.00
IUPAC Nameethyl 5-(4-bromophenyl)-3-oxopent-4-enoate
SMILESCCOC(=O)CC(=O)C=Cc1ccc(Br)cc1
InChIInChI=1S/C13H13BrO3/c1-2-17-13(16)9-12(15)8-5-10-3-6-11(14)7-4-10/h3-8H,2,9H2,1H3
InChIKeyOXBYVEOGAFHPGS-UHFFFAOYSA-N
XLogP2.98
TPSA43.37 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500297.15
LogP ≤ 52.98
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

ethyl (E)-3-[4-(4-bromophenyl)phenyl]prop-2-enoate
CID 10544468
ethyl (E)-3,5-dioxo-7-phenylhept-6-enoate
CID 14222370
diethyl (Z)-3,6-dioxooct-4-enedioate
CID 141136396
1-(4-bromophenyl)-5-hydroxypent-1-en-3-one
CID 175031144
ethyl 2-[(E)-[(E)-4-(4-bromophenyl)but-3-en-2-ylidene]amino]oxyacetate
CID 155811483
ethyl 2-[[(E)-3-(4-bromophenyl)prop-2-enoyl]-propan-2-ylamino]acetate
CID 61022441
(1E,6E)-1,7-bis(4-ethoxyphenyl)hepta-1,6-diene-3,5-dione
CID 11143033
methyl 3-(4-bromophenyl)prop-2-enoate
CID 816773
ethyl (E)-2,4-dioxo-6-phenylhex-5-enoate
CID 5374346
methyl 2-[[(E)-3-(4-bromophenyl)prop-2-enoyl]amino]acetate
CID 43404674
ethyl 3-oxo-5-[3-(trifluoromethyl)phenyl]pent-4-enoate
CID 159565178
4-(4-bromophenyl)-1-[(E)-2-(4-bromophenyl)ethenyl]sulfonylbut-3-en-2-one
CID 173174217

Frequently Asked Questions

What is the IUPAC name of ethyl 5-(4-bromophenyl)-3-oxopent-4-enoate?
The IUPAC name of ethyl 5-(4-bromophenyl)-3-oxopent-4-enoate (CID 54174182) is ethyl 5-(4-bromophenyl)-3-oxopent-4-enoate.
What is the SMILES notation for ethyl 5-(4-bromophenyl)-3-oxopent-4-enoate?
The canonical SMILES for ethyl 5-(4-bromophenyl)-3-oxopent-4-enoate is CCOC(=O)CC(=O)C=Cc1ccc(Br)cc1.
What is the InChIKey of ethyl 5-(4-bromophenyl)-3-oxopent-4-enoate?
The InChIKey is OXBYVEOGAFHPGS-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H13BrO3/c1-2-17-13(16)9-12(15)8-5-10-3-6-11(14)7-4-10/h3-8H,2,9H2,1H3.
What are the key properties of ethyl 5-(4-bromophenyl)-3-oxopent-4-enoate?
ethyl 5-(4-bromophenyl)-3-oxopent-4-enoate has a molecular weight of 297.15 g/mol, XLogP of 2.98, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 5-(4-bromophenyl)-3-oxopent-4-enoate is sourced from PubChem (CID 54174182), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).