3-[(5-bromo-2-methoxyphenyl)methyl]-5-chloropentan-2-one

C13H16BrClO2 — CID 103344108

IUPAC3-[(5-bromo-2-methoxyphenyl)methyl]-5-chloropentan-2-one
SMILESCOc1ccc(Br)cc1CC(CCCl)C(C)=O
InChIInChI=1S/C13H16BrClO2/c1-9(16)10(5-6-15)7-11-8-12(14)3-4-13(11)17-2/h3-4,8,10H,5-7H2,1-2H3
InChIKeyIMQLYZSMJOCSGF-UHFFFAOYSA-N
MW319.63 g/mol
LogP3.83
Rot. Bonds6

About 3-[(5-bromo-2-methoxyphenyl)methyl]-5-chloropentan-2-one

3-[(5-bromo-2-methoxyphenyl)methyl]-5-chloropentan-2-one (PubChem CID 103344108) has the molecular formula C13H16BrClO2 and a molecular weight of 319.63 g/mol. Its IUPAC name is 3-[(5-bromo-2-methoxyphenyl)methyl]-5-chloropentan-2-one.

Molecular Properties

Compound Name3-[(5-bromo-2-methoxyphenyl)methyl]-5-chloropentan-2-one
PubChem CID103344108
Molecular FormulaC13H16BrClO2
Molecular Weight319.63 g/mol
Exact Mass318.00
IUPAC Name3-[(5-bromo-2-methoxyphenyl)methyl]-5-chloropentan-2-one
SMILESCOc1ccc(Br)cc1CC(CCCl)C(C)=O
InChIInChI=1S/C13H16BrClO2/c1-9(16)10(5-6-15)7-11-8-12(14)3-4-13(11)17-2/h3-4,8,10H,5-7H2,1-2H3
InChIKeyIMQLYZSMJOCSGF-UHFFFAOYSA-N
XLogP3.83
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500319.63
LogP ≤ 53.83
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

Analyze 3-[(5-bromo-2-methoxyphenyl)methyl]-5-chloropentan-2-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

4-bromo-2-(3-chloro-2-methylpropyl)-1-methoxybenzene
CID 66033395
3-[(5-chloro-2-methoxyphenyl)methyl]pentan-2-one
CID 60999984
5-chloro-3-[(4-methoxy-3-nitrophenyl)methyl]pentan-2-one
CID 103344130
1-(5-bromo-2-methoxyphenyl)propan-2-amine
CID 43141128
1,2-bis(5-bromo-2-methoxyphenyl)ethanol
CID 63895550
N-[2-(5-bromo-2-methoxyphenyl)ethyl]-2-methylpropanamide
CID 110788017
1-(5-bromo-2-methoxyphenyl)-4-(2-methoxyethoxy)butan-2-ol
CID 102927579
propan-2-yl 2-(5-bromo-2-methoxyphenyl)acetate
CID 82550039
4-(5-bromo-2-methoxyphenyl)-3-methylbutan-1-amine
CID 81013850
1-(5-bromo-2-methoxyphenyl)-4-methylpentane-2,3-diol
CID 103456639
1-(5-bromo-2-methoxyphenyl)-4-(dimethylamino)butan-2-ol
CID 113291156
1-(5-bromo-2-methoxyphenyl)-2-methylheptan-4-one
CID 83933770

Frequently Asked Questions

What is the IUPAC name of 3-[(5-bromo-2-methoxyphenyl)methyl]-5-chloropentan-2-one?
The IUPAC name of 3-[(5-bromo-2-methoxyphenyl)methyl]-5-chloropentan-2-one (CID 103344108) is 3-[(5-bromo-2-methoxyphenyl)methyl]-5-chloropentan-2-one.
What is the SMILES notation for 3-[(5-bromo-2-methoxyphenyl)methyl]-5-chloropentan-2-one?
The canonical SMILES for 3-[(5-bromo-2-methoxyphenyl)methyl]-5-chloropentan-2-one is COc1ccc(Br)cc1CC(CCCl)C(C)=O.
What is the InChIKey of 3-[(5-bromo-2-methoxyphenyl)methyl]-5-chloropentan-2-one?
The InChIKey is IMQLYZSMJOCSGF-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H16BrClO2/c1-9(16)10(5-6-15)7-11-8-12(14)3-4-13(11)17-2/h3-4,8,10H,5-7H2,1-2H3.
What are the key properties of 3-[(5-bromo-2-methoxyphenyl)methyl]-5-chloropentan-2-one?
3-[(5-bromo-2-methoxyphenyl)methyl]-5-chloropentan-2-one has a molecular weight of 319.63 g/mol, XLogP of 3.83, 6 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(5-bromo-2-methoxyphenyl)methyl]-5-chloropentan-2-one is sourced from PubChem (CID 103344108), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).