2-bromo-1-(2-ethoxy-3-ethylphenyl)propan-1-one

C13H17BrO2 — CID 134618685

IUPAC2-bromo-1-(2-ethoxy-3-ethylphenyl)propan-1-one
SMILESCCOc1c(CC)cccc1C(=O)C(C)Br
InChIInChI=1S/C13H17BrO2/c1-4-10-7-6-8-11(12(15)9(3)14)13(10)16-5-2/h6-9H,4-5H2,1-3H3
InChIKeySWCNWQWVJHZSJK-UHFFFAOYSA-N
MW285.18 g/mol
LogP3.61
Rot. Bonds5

About 2-bromo-1-(2-ethoxy-3-ethylphenyl)propan-1-one

2-bromo-1-(2-ethoxy-3-ethylphenyl)propan-1-one (PubChem CID 134618685) has the molecular formula C13H17BrO2 and a molecular weight of 285.18 g/mol. Its IUPAC name is 2-bromo-1-(2-ethoxy-3-ethylphenyl)propan-1-one.

Molecular Properties

Compound Name2-bromo-1-(2-ethoxy-3-ethylphenyl)propan-1-one
PubChem CID134618685
Molecular FormulaC13H17BrO2
Molecular Weight285.18 g/mol
Exact Mass284.04
IUPAC Name2-bromo-1-(2-ethoxy-3-ethylphenyl)propan-1-one
SMILESCCOc1c(CC)cccc1C(=O)C(C)Br
InChIInChI=1S/C13H17BrO2/c1-4-10-7-6-8-11(12(15)9(3)14)13(10)16-5-2/h6-9H,4-5H2,1-3H3
InChIKeySWCNWQWVJHZSJK-UHFFFAOYSA-N
XLogP3.61
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500285.18
LogP ≤ 53.61
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

Analyze 2-bromo-1-(2-ethoxy-3-ethylphenyl)propan-1-one with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

2-bromo-1-(3-bromo-2-ethoxyphenyl)propan-1-one
CID 134618841
2-bromo-1-(2-ethoxy-3-methoxyphenyl)propan-1-one
CID 134618688
2-bromo-1-(2-ethoxy-3-methylsulfanylphenyl)propan-1-one
CID 134618681
2-bromo-1-[2-ethoxy-3-(trifluoromethoxy)phenyl]propan-1-one
CID 134618682
2-bromo-1-(3-ethoxy-2-fluorophenyl)propan-1-one
CID 134618855
2-bromo-1-[2-(chloromethyl)-3-ethylphenyl]propan-1-one
CID 131327707
2-bromo-1-[2-(difluoromethyl)-3-ethylphenyl]propan-1-one
CID 134618608
ethyl 2-[3-(2-bromopropanoyl)-2-methylphenyl]acetate
CID 134614855
butyl 2-ethoxy-3-ethylbenzoate
CID 141402321
2-bromo-1-[3-(bromomethyl)-2-fluorophenyl]propan-1-one
CID 130924550
2-bromo-1-(2-ethoxy-5-fluorophenyl)propan-1-one
CID 134618705
methyl 2-ethoxy-3-(hydroxymethyl)benzoate
CID 118269212

Frequently Asked Questions

What is the IUPAC name of 2-bromo-1-(2-ethoxy-3-ethylphenyl)propan-1-one?
The IUPAC name of 2-bromo-1-(2-ethoxy-3-ethylphenyl)propan-1-one (CID 134618685) is 2-bromo-1-(2-ethoxy-3-ethylphenyl)propan-1-one.
What is the SMILES notation for 2-bromo-1-(2-ethoxy-3-ethylphenyl)propan-1-one?
The canonical SMILES for 2-bromo-1-(2-ethoxy-3-ethylphenyl)propan-1-one is CCOc1c(CC)cccc1C(=O)C(C)Br.
What is the InChIKey of 2-bromo-1-(2-ethoxy-3-ethylphenyl)propan-1-one?
The InChIKey is SWCNWQWVJHZSJK-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H17BrO2/c1-4-10-7-6-8-11(12(15)9(3)14)13(10)16-5-2/h6-9H,4-5H2,1-3H3.
What are the key properties of 2-bromo-1-(2-ethoxy-3-ethylphenyl)propan-1-one?
2-bromo-1-(2-ethoxy-3-ethylphenyl)propan-1-one has a molecular weight of 285.18 g/mol, XLogP of 3.61, 5 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-bromo-1-(2-ethoxy-3-ethylphenyl)propan-1-one is sourced from PubChem (CID 134618685), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).