ethyl 2-[2-(3-bromophenyl)-2-oxoethyl]-3-formylbut-3-enoate

C15H15BrO4 — CID 132528380

IUPACethyl 2-[2-(3-bromophenyl)-2-oxoethyl]-3-formylbut-3-enoate
SMILESC=C(C=O)C(CC(=O)c1cccc(Br)c1)C(=O)OCC
InChIInChI=1S/C15H15BrO4/c1-3-20-15(19)13(10(2)9-17)8-14(18)11-5-4-6-12(16)7-11/h4-7,9,13H,2-3,8H2,1H3
InChIKeyKPWYTQASMWESRY-UHFFFAOYSA-N
MW339.19 g/mol
LogP2.96
Rot. Bonds7

About ethyl 2-[2-(3-bromophenyl)-2-oxoethyl]-3-formylbut-3-enoate

ethyl 2-[2-(3-bromophenyl)-2-oxoethyl]-3-formylbut-3-enoate (PubChem CID 132528380) has the molecular formula C15H15BrO4 and a molecular weight of 339.19 g/mol. Its IUPAC name is ethyl 2-[2-(3-bromophenyl)-2-oxoethyl]-3-formylbut-3-enoate.

Molecular Properties

Compound Nameethyl 2-[2-(3-bromophenyl)-2-oxoethyl]-3-formylbut-3-enoate
PubChem CID132528380
Molecular FormulaC15H15BrO4
Molecular Weight339.19 g/mol
Exact Mass338.02
IUPAC Nameethyl 2-[2-(3-bromophenyl)-2-oxoethyl]-3-formylbut-3-enoate
SMILESC=C(C=O)C(CC(=O)c1cccc(Br)c1)C(=O)OCC
InChIInChI=1S/C15H15BrO4/c1-3-20-15(19)13(10(2)9-17)8-14(18)11-5-4-6-12(16)7-11/h4-7,9,13H,2-3,8H2,1H3
InChIKeyKPWYTQASMWESRY-UHFFFAOYSA-N
XLogP2.96
TPSA60.44 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500339.19
LogP ≤ 52.96
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aldehyde', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

ethyl 2-[2-(2-bromophenyl)-2-oxoethyl]-3-formylbut-3-enoate
CID 132528378
3-amino-1-(3-bromophenyl)butan-1-one
CID 81462573
1-(3-bromophenyl)butan-1-one
CID 18417701
1-(3-bromophenyl)propan-1-one;ethane
CID 145351715
[2-(3-bromophenyl)-2-oxoethyl] 2-ethylbutanoate
CID 2404662
ethyl (2S,3E)-3-[(3-bromobenzoyl)hydrazinylidene]-2-ethylbutanoate
CID 7375400
[2-(3-bromophenyl)-2-oxoethyl] propanoate
CID 174958294
1-(3-bromophenyl)-2-(propylamino)ethanone
CID 82102333
[2-(3-bromophenyl)-2-oxoethyl] carbamate
CID 67555042
4-(3-bromophenyl)-2-ethylsulfanyl-4-oxobutanoic acid
CID 13420315
ethyl (3R)-3-amino-3-(3-bromophenyl)-2-fluoropropanoate;hydrochloride
CID 171239258
ethyl (3S)-3-amino-3-(3-bromophenyl)-2-fluoropropanoate;hydrochloride
CID 171245971

Frequently Asked Questions

What is the IUPAC name of ethyl 2-[2-(3-bromophenyl)-2-oxoethyl]-3-formylbut-3-enoate?
The IUPAC name of ethyl 2-[2-(3-bromophenyl)-2-oxoethyl]-3-formylbut-3-enoate (CID 132528380) is ethyl 2-[2-(3-bromophenyl)-2-oxoethyl]-3-formylbut-3-enoate.
What is the SMILES notation for ethyl 2-[2-(3-bromophenyl)-2-oxoethyl]-3-formylbut-3-enoate?
The canonical SMILES for ethyl 2-[2-(3-bromophenyl)-2-oxoethyl]-3-formylbut-3-enoate is C=C(C=O)C(CC(=O)c1cccc(Br)c1)C(=O)OCC.
What is the InChIKey of ethyl 2-[2-(3-bromophenyl)-2-oxoethyl]-3-formylbut-3-enoate?
The InChIKey is KPWYTQASMWESRY-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H15BrO4/c1-3-20-15(19)13(10(2)9-17)8-14(18)11-5-4-6-12(16)7-11/h4-7,9,13H,2-3,8H2,1H3.
What are the key properties of ethyl 2-[2-(3-bromophenyl)-2-oxoethyl]-3-formylbut-3-enoate?
ethyl 2-[2-(3-bromophenyl)-2-oxoethyl]-3-formylbut-3-enoate has a molecular weight of 339.19 g/mol, XLogP of 2.96, 7 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-[2-(3-bromophenyl)-2-oxoethyl]-3-formylbut-3-enoate is sourced from PubChem (CID 132528380), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).