1-(5-bromo-2-propoxyphenyl)-3-chloropropan-1-one

C12H14BrClO2 — CID 82051163

IUPAC1-(5-bromo-2-propoxyphenyl)-3-chloropropan-1-one
SMILESCCCOc1ccc(Br)cc1C(=O)CCCl
InChIInChI=1S/C12H14BrClO2/c1-2-7-16-12-4-3-9(13)8-10(12)11(15)5-6-14/h3-4,8H,2,5-7H2,1H3
InChIKeyDHZXPYXWPJFJGL-UHFFFAOYSA-N
MW305.60 g/mol
LogP4.05
Rot. Bonds6

About 1-(5-bromo-2-propoxyphenyl)-3-chloropropan-1-one

1-(5-bromo-2-propoxyphenyl)-3-chloropropan-1-one (PubChem CID 82051163) has the molecular formula C12H14BrClO2 and a molecular weight of 305.60 g/mol. Its IUPAC name is 1-(5-bromo-2-propoxyphenyl)-3-chloropropan-1-one.

Molecular Properties

Compound Name1-(5-bromo-2-propoxyphenyl)-3-chloropropan-1-one
PubChem CID82051163
Molecular FormulaC12H14BrClO2
Molecular Weight305.60 g/mol
Exact Mass303.99
IUPAC Name1-(5-bromo-2-propoxyphenyl)-3-chloropropan-1-one
SMILESCCCOc1ccc(Br)cc1C(=O)CCCl
InChIInChI=1S/C12H14BrClO2/c1-2-7-16-12-4-3-9(13)8-10(12)11(15)5-6-14/h3-4,8H,2,5-7H2,1H3
InChIKeyDHZXPYXWPJFJGL-UHFFFAOYSA-N
XLogP4.05
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500305.60
LogP ≤ 54.05
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

Analyze 1-(5-bromo-2-propoxyphenyl)-3-chloropropan-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

3-chloro-1-(5-methyl-2-propoxyphenyl)propan-1-one
CID 82051946
1-(5-bromo-2-methoxyphenyl)-3-chloropropan-1-one
CID 82050030
1-(5-bromo-2-ethoxyphenyl)-4-chlorobutan-1-one
CID 82051152
1-(5-bromo-2-ethoxyphenyl)-3-methoxypropan-1-one
CID 82051145
(E)-3-(5-bromo-2-propoxyphenyl)hex-2-enoic acid
CID 83958149
5-bromo-N-(4-chlorophenyl)-2-propoxybenzamide
CID 17351377
5-bromo-2-nonoxybenzoic acid
CID 43129492
1-(5-bromo-2-hydroxyphenyl)-3-chloropropan-1-one
CID 130898167
(4-methoxyphenyl) 5-bromo-2-propoxybenzoate
CID 23012710
(3,5-dimethylphenyl) 5-bromo-2-propoxybenzoate
CID 23012701
3-chloro-1-(3-propan-2-yl-4-propoxyphenyl)propan-1-one
CID 82264022
4-bromo-2-(3-chloropropanoyl)benzoic acid
CID 118800072

Frequently Asked Questions

What is the IUPAC name of 1-(5-bromo-2-propoxyphenyl)-3-chloropropan-1-one?
The IUPAC name of 1-(5-bromo-2-propoxyphenyl)-3-chloropropan-1-one (CID 82051163) is 1-(5-bromo-2-propoxyphenyl)-3-chloropropan-1-one.
What is the SMILES notation for 1-(5-bromo-2-propoxyphenyl)-3-chloropropan-1-one?
The canonical SMILES for 1-(5-bromo-2-propoxyphenyl)-3-chloropropan-1-one is CCCOc1ccc(Br)cc1C(=O)CCCl.
What is the InChIKey of 1-(5-bromo-2-propoxyphenyl)-3-chloropropan-1-one?
The InChIKey is DHZXPYXWPJFJGL-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H14BrClO2/c1-2-7-16-12-4-3-9(13)8-10(12)11(15)5-6-14/h3-4,8H,2,5-7H2,1H3.
What are the key properties of 1-(5-bromo-2-propoxyphenyl)-3-chloropropan-1-one?
1-(5-bromo-2-propoxyphenyl)-3-chloropropan-1-one has a molecular weight of 305.60 g/mol, XLogP of 4.05, 6 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(5-bromo-2-propoxyphenyl)-3-chloropropan-1-one is sourced from PubChem (CID 82051163), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).