1-[2-[2-(bromomethyl)pentoxy]-5-chlorophenyl]ethanone

C14H18BrClO2 — CID 65011343

IUPAC1-[2-[2-(bromomethyl)pentoxy]-5-chlorophenyl]ethanone
SMILESCCCC(CBr)COc1ccc(Cl)cc1C(C)=O
InChIInChI=1S/C14H18BrClO2/c1-3-4-11(8-15)9-18-14-6-5-12(16)7-13(14)10(2)17/h5-7,11H,3-4,8-9H2,1-2H3
InChIKeyRHBIUCHUMLLDDX-UHFFFAOYSA-N
MW333.65 g/mol
LogP4.73
Rot. Bonds7

About 1-[2-[2-(bromomethyl)pentoxy]-5-chlorophenyl]ethanone

1-[2-[2-(bromomethyl)pentoxy]-5-chlorophenyl]ethanone (PubChem CID 65011343) has the molecular formula C14H18BrClO2 and a molecular weight of 333.65 g/mol. Its IUPAC name is 1-[2-[2-(bromomethyl)pentoxy]-5-chlorophenyl]ethanone.

Molecular Properties

Compound Name1-[2-[2-(bromomethyl)pentoxy]-5-chlorophenyl]ethanone
PubChem CID65011343
Molecular FormulaC14H18BrClO2
Molecular Weight333.65 g/mol
Exact Mass332.02
IUPAC Name1-[2-[2-(bromomethyl)pentoxy]-5-chlorophenyl]ethanone
SMILESCCCC(CBr)COc1ccc(Cl)cc1C(C)=O
InChIInChI=1S/C14H18BrClO2/c1-3-4-11(8-15)9-18-14-6-5-12(16)7-13(14)10(2)17/h5-7,11H,3-4,8-9H2,1-2H3
InChIKeyRHBIUCHUMLLDDX-UHFFFAOYSA-N
XLogP4.73
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds7
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500333.65
LogP ≤ 54.73
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

Analyze 1-[2-[2-(bromomethyl)pentoxy]-5-chlorophenyl]ethanone 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

1-[5-bromo-2-[2-(bromomethyl)butoxy]phenyl]ethanone
CID 64995105
2-(2-acetyl-4-chlorophenoxy)pentanoic acid
CID 83040836
1-[5-bromo-2-(2-ethylhexoxy)phenyl]ethanone
CID 63530428
1-[5-chloro-2-(2-hydroxy-2-methylpropoxy)phenyl]ethanone
CID 62072537
2-[2-(bromomethyl)pentoxy]-1-chloro-4-methylbenzene
CID 65011222
propan-2-yl 2-(2-acetyl-4-chlorophenoxy)acetate
CID 55021490
1-[5-chloro-2-(2-methylidenebutoxy)phenyl]ethanone
CID 66046437
1-[5-chloro-2-(2-ethylsulfanylethoxy)phenyl]ethanone
CID 115646908
1-[5-chloro-2-(3-ethylsulfanylpropoxy)phenyl]ethanone
CID 115650917
1-[5-chloro-2-[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]phenyl]ethanone
CID 104563243
1-[5-chloro-2-(1-fluoropropoxy)phenyl]ethanone
CID 166156338
1-[5-chloro-2-(thiophen-3-ylmethoxy)phenyl]ethanone
CID 62074767

Frequently Asked Questions

What is the IUPAC name of 1-[2-[2-(bromomethyl)pentoxy]-5-chlorophenyl]ethanone?
The IUPAC name of 1-[2-[2-(bromomethyl)pentoxy]-5-chlorophenyl]ethanone (CID 65011343) is 1-[2-[2-(bromomethyl)pentoxy]-5-chlorophenyl]ethanone.
What is the SMILES notation for 1-[2-[2-(bromomethyl)pentoxy]-5-chlorophenyl]ethanone?
The canonical SMILES for 1-[2-[2-(bromomethyl)pentoxy]-5-chlorophenyl]ethanone is CCCC(CBr)COc1ccc(Cl)cc1C(C)=O.
What is the InChIKey of 1-[2-[2-(bromomethyl)pentoxy]-5-chlorophenyl]ethanone?
The InChIKey is RHBIUCHUMLLDDX-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H18BrClO2/c1-3-4-11(8-15)9-18-14-6-5-12(16)7-13(14)10(2)17/h5-7,11H,3-4,8-9H2,1-2H3.
What are the key properties of 1-[2-[2-(bromomethyl)pentoxy]-5-chlorophenyl]ethanone?
1-[2-[2-(bromomethyl)pentoxy]-5-chlorophenyl]ethanone has a molecular weight of 333.65 g/mol, XLogP of 4.73, 7 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-[2-(bromomethyl)pentoxy]-5-chlorophenyl]ethanone is sourced from PubChem (CID 65011343), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).