2-bromo-1-(3,5-dimethyl-4-phenylmethoxyphenyl)ethanone

C17H17BrO2 — CID 13440082

IUPAC2-bromo-1-(3,5-dimethyl-4-phenylmethoxyphenyl)ethanone
SMILESCc1cc(C(=O)CBr)cc(C)c1OCc1ccccc1
InChIInChI=1S/C17H17BrO2/c1-12-8-15(16(19)10-18)9-13(2)17(12)20-11-14-6-4-3-5-7-14/h3-9H,10-11H2,1-2H3
InChIKeyVJNUQXNEOJPJNN-UHFFFAOYSA-N
MW333.23 g/mol
LogP4.46
Rot. Bonds5

About 2-bromo-1-(3,5-dimethyl-4-phenylmethoxyphenyl)ethanone

2-bromo-1-(3,5-dimethyl-4-phenylmethoxyphenyl)ethanone (PubChem CID 13440082) has the molecular formula C17H17BrO2 and a molecular weight of 333.23 g/mol. Its IUPAC name is 2-bromo-1-(3,5-dimethyl-4-phenylmethoxyphenyl)ethanone.

Molecular Properties

Compound Name2-bromo-1-(3,5-dimethyl-4-phenylmethoxyphenyl)ethanone
PubChem CID13440082
Molecular FormulaC17H17BrO2
Molecular Weight333.23 g/mol
Exact Mass332.04
IUPAC Name2-bromo-1-(3,5-dimethyl-4-phenylmethoxyphenyl)ethanone
SMILESCc1cc(C(=O)CBr)cc(C)c1OCc1ccccc1
InChIInChI=1S/C17H17BrO2/c1-12-8-15(16(19)10-18)9-13(2)17(12)20-11-14-6-4-3-5-7-14/h3-9H,10-11H2,1-2H3
InChIKeyVJNUQXNEOJPJNN-UHFFFAOYSA-N
XLogP4.46
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500333.23
LogP ≤ 54.46
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

3,5-dimethyl-4-phenylmethoxybenzamide
CID 97179397
benzyl 3,5-dimethyl-4-phenylmethoxybenzoate
CID 59301811
3-amino-1-(3-fluoro-5-methyl-4-phenylmethoxyphenyl)propan-1-one
CID 117463633
2-bromo-1-(3-bromo-5-phenylmethoxyphenyl)ethanone
CID 139225242
2-(3,5-dimethyl-4-phenylmethoxyphenyl)propanoic acid
CID 117457924
2-bromo-1-[2-methyl-3,4-bis(phenylmethoxy)phenyl]ethanone
CID 87906872
4-[(4-iodophenyl)methoxy]-3,5-dimethylbenzoic acid
CID 65478013
2-bromo-1-(4-methyl-2-phenylmethoxyphenyl)ethanone
CID 11370597
1-(3,5-dimethyl-2-phenylmethoxyphenyl)ethanone
CID 70039438
tert-butyl 3-ethyl-5-methyl-4-phenylmethoxybenzoate
CID 66932009
(Z)-3-(3,5-dimethyl-4-phenylmethoxyphenyl)prop-2-enamide
CID 170876730
1,3-dimethyl-2-phenylmethoxy-5-propan-2-ylbenzene
CID 59709239

Frequently Asked Questions

What is the IUPAC name of 2-bromo-1-(3,5-dimethyl-4-phenylmethoxyphenyl)ethanone?
The IUPAC name of 2-bromo-1-(3,5-dimethyl-4-phenylmethoxyphenyl)ethanone (CID 13440082) is 2-bromo-1-(3,5-dimethyl-4-phenylmethoxyphenyl)ethanone.
What is the SMILES notation for 2-bromo-1-(3,5-dimethyl-4-phenylmethoxyphenyl)ethanone?
The canonical SMILES for 2-bromo-1-(3,5-dimethyl-4-phenylmethoxyphenyl)ethanone is Cc1cc(C(=O)CBr)cc(C)c1OCc1ccccc1.
What is the InChIKey of 2-bromo-1-(3,5-dimethyl-4-phenylmethoxyphenyl)ethanone?
The InChIKey is VJNUQXNEOJPJNN-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H17BrO2/c1-12-8-15(16(19)10-18)9-13(2)17(12)20-11-14-6-4-3-5-7-14/h3-9H,10-11H2,1-2H3.
What are the key properties of 2-bromo-1-(3,5-dimethyl-4-phenylmethoxyphenyl)ethanone?
2-bromo-1-(3,5-dimethyl-4-phenylmethoxyphenyl)ethanone has a molecular weight of 333.23 g/mol, XLogP of 4.46, 5 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-bromo-1-(3,5-dimethyl-4-phenylmethoxyphenyl)ethanone is sourced from PubChem (CID 13440082), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).