ethyl (E)-2-benzoyl-3-(4-bromophenyl)prop-2-enoate

C18H15BrO3 — CID 5388477

IUPACethyl (E)-2-benzoyl-3-(4-bromophenyl)prop-2-enoate
SMILESCCOC(=O)/C(=C/c1ccc(Br)cc1)C(=O)c1ccccc1
InChIInChI=1S/C18H15BrO3/c1-2-22-18(21)16(12-13-8-10-15(19)11-9-13)17(20)14-6-4-3-5-7-14/h3-12H,2H2,1H3/b16-12+
InChIKeyFHSNNNLJURRKLP-FOWTUZBSSA-N
MW359.22 g/mol
LogP4.28
Rot. Bonds5

About ethyl (E)-2-benzoyl-3-(4-bromophenyl)prop-2-enoate

ethyl (E)-2-benzoyl-3-(4-bromophenyl)prop-2-enoate (PubChem CID 5388477) has the molecular formula C18H15BrO3 and a molecular weight of 359.22 g/mol. Its IUPAC name is ethyl (E)-2-benzoyl-3-(4-bromophenyl)prop-2-enoate.

Molecular Properties

Compound Nameethyl (E)-2-benzoyl-3-(4-bromophenyl)prop-2-enoate
PubChem CID5388477
Molecular FormulaC18H15BrO3
Molecular Weight359.22 g/mol
Exact Mass358.02
IUPAC Nameethyl (E)-2-benzoyl-3-(4-bromophenyl)prop-2-enoate
SMILESCCOC(=O)/C(=C/c1ccc(Br)cc1)C(=O)c1ccccc1
InChIInChI=1S/C18H15BrO3/c1-2-22-18(21)16(12-13-8-10-15(19)11-9-13)17(20)14-6-4-3-5-7-14/h3-12H,2H2,1H3/b16-12+
InChIKeyFHSNNNLJURRKLP-FOWTUZBSSA-N
XLogP4.28
TPSA43.37 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500359.22
LogP ≤ 54.28
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'}, {'alert_name': 'Michael_acceptor_4', 'substructure': 'N/A'}

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Related Compounds

ethyl (E)-2-benzoyl-3-phenylprop-2-enoate
CID 5378099
ethyl (E)-2-benzoyl-3-[4-(dimethylamino)phenyl]prop-2-enoate
CID 5388469
ethyl (2Z)-2-[(4-bromophenyl)methylidene]-3-oxobutanoate
CID 5388614
ethyl (Z)-2-benzoyl-3-(6-chloro-3-pyridinyl)prop-2-enoate
CID 86602399
ethyl (Z)-3-(1,3-benzodioxol-5-yl)-2-benzoylprop-2-enoate
CID 6172846
(Z)-2-ethoxycarbonyl-3-phenylprop-2-enoic acid
CID 643851
ethyl (E)-2-benzoyl-3-ethoxyprop-2-enoate
CID 3034576
diethyl (Z)-2-benzoylbut-2-enedioate
CID 12750314
ethyl (E)-2-benzoyl-4-bromopent-2-enoate
CID 134890203
butyl (Z)-2-benzoyl-3-(4-methoxyphenyl)prop-2-enoate
CID 11624221
ethyl 2-oxo-2-phenylacetate
CID 15349
ethyl (Z)-2-benzoyl-3-(5-chlorothiophen-2-yl)prop-2-enoate
CID 69186423

Frequently Asked Questions

What is the IUPAC name of ethyl (E)-2-benzoyl-3-(4-bromophenyl)prop-2-enoate?
The IUPAC name of ethyl (E)-2-benzoyl-3-(4-bromophenyl)prop-2-enoate (CID 5388477) is ethyl (E)-2-benzoyl-3-(4-bromophenyl)prop-2-enoate.
What is the SMILES notation for ethyl (E)-2-benzoyl-3-(4-bromophenyl)prop-2-enoate?
The canonical SMILES for ethyl (E)-2-benzoyl-3-(4-bromophenyl)prop-2-enoate is CCOC(=O)/C(=C/c1ccc(Br)cc1)C(=O)c1ccccc1.
What is the InChIKey of ethyl (E)-2-benzoyl-3-(4-bromophenyl)prop-2-enoate?
The InChIKey is FHSNNNLJURRKLP-FOWTUZBSSA-N. The full InChI is InChI=1S/C18H15BrO3/c1-2-22-18(21)16(12-13-8-10-15(19)11-9-13)17(20)14-6-4-3-5-7-14/h3-12H,2H2,1H3/b16-12+.
What are the key properties of ethyl (E)-2-benzoyl-3-(4-bromophenyl)prop-2-enoate?
ethyl (E)-2-benzoyl-3-(4-bromophenyl)prop-2-enoate has a molecular weight of 359.22 g/mol, XLogP of 4.28, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (E)-2-benzoyl-3-(4-bromophenyl)prop-2-enoate is sourced from PubChem (CID 5388477), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).