1-(4-bromo-3-ethoxyphenyl)-3-chloropropan-1-one

C11H12BrClO2 — CID 118819069

IUPAC1-(4-bromo-3-ethoxyphenyl)-3-chloropropan-1-one
SMILESCCOc1cc(C(=O)CCCl)ccc1Br
InChIInChI=1S/C11H12BrClO2/c1-2-15-11-7-8(3-4-9(11)12)10(14)5-6-13/h3-4,7H,2,5-6H2,1H3
InChIKeySHHAMYCDPYLRCT-UHFFFAOYSA-N
MW291.57 g/mol
LogP3.66
Rot. Bonds5

About 1-(4-bromo-3-ethoxyphenyl)-3-chloropropan-1-one

1-(4-bromo-3-ethoxyphenyl)-3-chloropropan-1-one (PubChem CID 118819069) has the molecular formula C11H12BrClO2 and a molecular weight of 291.57 g/mol. Its IUPAC name is 1-(4-bromo-3-ethoxyphenyl)-3-chloropropan-1-one.

Molecular Properties

Compound Name1-(4-bromo-3-ethoxyphenyl)-3-chloropropan-1-one
PubChem CID118819069
Molecular FormulaC11H12BrClO2
Molecular Weight291.57 g/mol
Exact Mass289.97
IUPAC Name1-(4-bromo-3-ethoxyphenyl)-3-chloropropan-1-one
SMILESCCOc1cc(C(=O)CCCl)ccc1Br
InChIInChI=1S/C11H12BrClO2/c1-2-15-11-7-8(3-4-9(11)12)10(14)5-6-13/h3-4,7H,2,5-6H2,1H3
InChIKeySHHAMYCDPYLRCT-UHFFFAOYSA-N
XLogP3.66
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500291.57
LogP ≤ 53.66
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

1-(4-bromo-3-methoxyphenyl)-3-chloropropan-1-one
CID 118830209
1-(3-bromo-4-ethoxyphenyl)-3-methoxypropan-1-one
CID 82051325
tert-butyl 4-bromo-3-ethoxybenzoate
CID 146034938
5-(3-bromo-4-ethoxyphenyl)-5-oxopentanoic acid
CID 82051319
1-(3-bromo-4-chlorophenyl)-3-chloropropan-1-one
CID 82124279
3-chloro-1-(3-propan-2-yl-4-propoxyphenyl)propan-1-one
CID 82264022
N-[4-(4-chlorobutanoyl)-2-ethoxyphenyl]acetamide
CID 82259162
1-(3-bromo-4-fluorophenyl)-3-chloropropan-1-one
CID 82122677
2-bromo-4-(3-chloropropanoyl)benzoyl chloride
CID 134619224
3-bromo-1-[4-bromo-3-(difluoromethoxy)phenyl]propan-1-one
CID 134623107
3-bromo-1-(4-ethoxy-3-ethylphenyl)propan-1-one
CID 134624962
4-bromo-3-ethoxy-N-(2-hydroxyethyl)-N-methylbenzamide
CID 67216147

Frequently Asked Questions

What is the IUPAC name of 1-(4-bromo-3-ethoxyphenyl)-3-chloropropan-1-one?
The IUPAC name of 1-(4-bromo-3-ethoxyphenyl)-3-chloropropan-1-one (CID 118819069) is 1-(4-bromo-3-ethoxyphenyl)-3-chloropropan-1-one.
What is the SMILES notation for 1-(4-bromo-3-ethoxyphenyl)-3-chloropropan-1-one?
The canonical SMILES for 1-(4-bromo-3-ethoxyphenyl)-3-chloropropan-1-one is CCOc1cc(C(=O)CCCl)ccc1Br.
What is the InChIKey of 1-(4-bromo-3-ethoxyphenyl)-3-chloropropan-1-one?
The InChIKey is SHHAMYCDPYLRCT-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H12BrClO2/c1-2-15-11-7-8(3-4-9(11)12)10(14)5-6-13/h3-4,7H,2,5-6H2,1H3.
What are the key properties of 1-(4-bromo-3-ethoxyphenyl)-3-chloropropan-1-one?
1-(4-bromo-3-ethoxyphenyl)-3-chloropropan-1-one has a molecular weight of 291.57 g/mol, XLogP of 3.66, 5 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4-bromo-3-ethoxyphenyl)-3-chloropropan-1-one is sourced from PubChem (CID 118819069), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).