(E)-1-(4-bromophenyl)-3-ethoxyprop-2-en-1-one

C11H11BrO2 — CID 63708627

IUPAC(E)-1-(4-bromophenyl)-3-ethoxyprop-2-en-1-one
SMILESCCO/C=C/C(=O)c1ccc(Br)cc1
InChIInChI=1S/C11H11BrO2/c1-2-14-8-7-11(13)9-3-5-10(12)6-4-9/h3-8H,2H2,1H3/b8-7+
InChIKeyMDERKDMBOFSHGB-BQYQJAHWSA-N
MW255.11 g/mol
LogP3.18
Rot. Bonds4

About (E)-1-(4-bromophenyl)-3-ethoxyprop-2-en-1-one

(E)-1-(4-bromophenyl)-3-ethoxyprop-2-en-1-one (PubChem CID 63708627) has the molecular formula C11H11BrO2 and a molecular weight of 255.11 g/mol. Its IUPAC name is (E)-1-(4-bromophenyl)-3-ethoxyprop-2-en-1-one.

Molecular Properties

Compound Name(E)-1-(4-bromophenyl)-3-ethoxyprop-2-en-1-one
PubChem CID63708627
Molecular FormulaC11H11BrO2
Molecular Weight255.11 g/mol
Exact Mass253.99
IUPAC Name(E)-1-(4-bromophenyl)-3-ethoxyprop-2-en-1-one
SMILESCCO/C=C/C(=O)c1ccc(Br)cc1
InChIInChI=1S/C11H11BrO2/c1-2-14-8-7-11(13)9-3-5-10(12)6-4-9/h3-8H,2H2,1H3/b8-7+
InChIKeyMDERKDMBOFSHGB-BQYQJAHWSA-N
XLogP3.18
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500255.11
LogP ≤ 53.18
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

1-(3-bromophenyl)-3-ethoxyprop-2-en-1-one
CID 76951500
ethyl (E)-4-(4-bromophenyl)-4-oxobut-2-enoate
CID 11196819
3-ethoxy-1-(4-propan-2-yloxyphenyl)prop-2-en-1-one
CID 76951280
(E)-1-(4-bromophenyl)-3-diethoxyphosphorylprop-2-en-1-one
CID 163323388
3-ethoxy-1-thiophen-3-ylprop-2-en-1-one
CID 76951467
(E)-1-(5-bromothiophen-2-yl)-3-ethoxyprop-2-en-1-one
CID 63710966
3-(4-bromophenyl)-1-(4-ethoxyphenyl)prop-2-en-1-one
CID 2880500
1-(3,4-dipropoxyphenyl)-3-ethoxyprop-2-en-1-one
CID 76951288
(E)-1-(2,3-dihydro-1,4-benzodioxin-6-yl)-3-ethoxyprop-2-en-1-one
CID 55227045
(E)-3-(5-bromo-2-ethoxyphenyl)-1-(4-bromophenyl)prop-2-en-1-one
CID 19541408
diethyl 2-[amino-(4-bromophenyl)methylidene]propanedioate
CID 135043315
ethyl 3-(4-bromophenyl)-2,3-dioxopropanoate
CID 132514672

Frequently Asked Questions

What is the IUPAC name of (E)-1-(4-bromophenyl)-3-ethoxyprop-2-en-1-one?
The IUPAC name of (E)-1-(4-bromophenyl)-3-ethoxyprop-2-en-1-one (CID 63708627) is (E)-1-(4-bromophenyl)-3-ethoxyprop-2-en-1-one.
What is the SMILES notation for (E)-1-(4-bromophenyl)-3-ethoxyprop-2-en-1-one?
The canonical SMILES for (E)-1-(4-bromophenyl)-3-ethoxyprop-2-en-1-one is CCO/C=C/C(=O)c1ccc(Br)cc1.
What is the InChIKey of (E)-1-(4-bromophenyl)-3-ethoxyprop-2-en-1-one?
The InChIKey is MDERKDMBOFSHGB-BQYQJAHWSA-N. The full InChI is InChI=1S/C11H11BrO2/c1-2-14-8-7-11(13)9-3-5-10(12)6-4-9/h3-8H,2H2,1H3/b8-7+.
What are the key properties of (E)-1-(4-bromophenyl)-3-ethoxyprop-2-en-1-one?
(E)-1-(4-bromophenyl)-3-ethoxyprop-2-en-1-one has a molecular weight of 255.11 g/mol, XLogP of 3.18, 4 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-1-(4-bromophenyl)-3-ethoxyprop-2-en-1-one is sourced from PubChem (CID 63708627), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).