1-(2-bromo-4-ethoxyphenyl)prop-2-en-1-one

C11H11BrO2 — CID 103522548

IUPAC1-(2-bromo-4-ethoxyphenyl)prop-2-en-1-one
SMILESC=CC(=O)c1ccc(OCC)cc1Br
InChIInChI=1S/C11H11BrO2/c1-3-11(13)9-6-5-8(14-4-2)7-10(9)12/h3,5-7H,1,4H2,2H3
InChIKeyRPYAWAJPMHBDQB-UHFFFAOYSA-N
MW255.11 g/mol
LogP3.22
Rot. Bonds4

About 1-(2-bromo-4-ethoxyphenyl)prop-2-en-1-one

1-(2-bromo-4-ethoxyphenyl)prop-2-en-1-one (PubChem CID 103522548) has the molecular formula C11H11BrO2 and a molecular weight of 255.11 g/mol. Its IUPAC name is 1-(2-bromo-4-ethoxyphenyl)prop-2-en-1-one.

Molecular Properties

Compound Name1-(2-bromo-4-ethoxyphenyl)prop-2-en-1-one
PubChem CID103522548
Molecular FormulaC11H11BrO2
Molecular Weight255.11 g/mol
Exact Mass253.99
IUPAC Name1-(2-bromo-4-ethoxyphenyl)prop-2-en-1-one
SMILESC=CC(=O)c1ccc(OCC)cc1Br
InChIInChI=1S/C11H11BrO2/c1-3-11(13)9-6-5-8(14-4-2)7-10(9)12/h3,5-7H,1,4H2,2H3
InChIKeyRPYAWAJPMHBDQB-UHFFFAOYSA-N
XLogP3.22
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 ≤ 53.22
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

(2-bromo-4-ethoxyphenyl)-(2,4-dibromophenyl)methanone
CID 107949965
1-(2-bromo-4-ethoxyphenyl)-2,2,2-trifluoroethanone
CID 81429202
3-bromo-1-(2-bromo-4-ethoxyphenyl)propan-1-one
CID 134624468
2-bromo-N,4-diethoxybenzamide
CID 90850179
(2-bromo-4-ethoxyphenyl)-(5-methylfuran-3-yl)methanone
CID 114819681
(2-bromo-4-ethoxyphenyl)-(3-bromo-4-methylphenyl)methanone
CID 81471764
1-(2-bromo-4-ethoxyphenyl)-2-cyclopropylpropan-1-one
CID 83154667
1-(2-bromo-5-methoxyphenyl)prop-2-en-1-one
CID 105110975
1-(2-bromo-4-ethoxyphenyl)-2-(2,2,2-trifluoroethoxy)ethanone
CID 103206758
1-(2-bromo-4-ethoxyphenyl)-2-cycloheptylethanone
CID 114457392
methyl 2-ethenyl-5-ethoxybenzoate
CID 45094065
1-(2-fluoro-4-propoxyphenyl)prop-2-en-1-one
CID 19101297

Frequently Asked Questions

What is the IUPAC name of 1-(2-bromo-4-ethoxyphenyl)prop-2-en-1-one?
The IUPAC name of 1-(2-bromo-4-ethoxyphenyl)prop-2-en-1-one (CID 103522548) is 1-(2-bromo-4-ethoxyphenyl)prop-2-en-1-one.
What is the SMILES notation for 1-(2-bromo-4-ethoxyphenyl)prop-2-en-1-one?
The canonical SMILES for 1-(2-bromo-4-ethoxyphenyl)prop-2-en-1-one is C=CC(=O)c1ccc(OCC)cc1Br.
What is the InChIKey of 1-(2-bromo-4-ethoxyphenyl)prop-2-en-1-one?
The InChIKey is RPYAWAJPMHBDQB-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H11BrO2/c1-3-11(13)9-6-5-8(14-4-2)7-10(9)12/h3,5-7H,1,4H2,2H3.
What are the key properties of 1-(2-bromo-4-ethoxyphenyl)prop-2-en-1-one?
1-(2-bromo-4-ethoxyphenyl)prop-2-en-1-one has a molecular weight of 255.11 g/mol, XLogP of 3.22, 4 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2-bromo-4-ethoxyphenyl)prop-2-en-1-one is sourced from PubChem (CID 103522548), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).