acetonitrile;2-bromo-1-[4-(2-methoxyethoxy)-2,6-dimethylphenyl]ethanone;1-[4-(2-methoxyethoxy)-2,6-dimethylphenyl]ethanone

C28H38BrNO6 — CID 160562712

IUPACacetonitrile;2-bromo-1-[4-(2-methoxyethoxy)-2,6-dimethylphenyl]ethanone;1-[4-(2-methoxyethoxy)-2,6-dimethylphenyl]ethanone
SMILESCC#N.COCCOc1cc(C)c(C(=O)CBr)c(C)c1.COCCOc1cc(C)c(C(C)=O)c(C)c1
InChIInChI=1S/C13H17BrO3.C13H18O3.C2H3N/c1-9-6-11(17-5-4-16-3)7-10(2)13(9)12(15)8-14;1-9-7-12(16-6-5-15-4)8-10(2)13(9)11(3)14;1-2-3/h6-7H,4-5,8H2,1-3H3;7-8H,5-6H2,1-4H3;1H3
InChIKeyQZNHTZGTPNZKMY-UHFFFAOYSA-N
MW564.52 g/mol
LogP5.97
Rot. Bonds11

About acetonitrile;2-bromo-1-[4-(2-methoxyethoxy)-2,6-dimethylphenyl]ethanone;1-[4-(2-methoxyethoxy)-2,6-dimethylphenyl]ethanone

acetonitrile;2-bromo-1-[4-(2-methoxyethoxy)-2,6-dimethylphenyl]ethanone;1-[4-(2-methoxyethoxy)-2,6-dimethylphenyl]ethanone (PubChem CID 160562712) has the molecular formula C28H38BrNO6 and a molecular weight of 564.52 g/mol. Its IUPAC name is acetonitrile;2-bromo-1-[4-(2-methoxyethoxy)-2,6-dimethylphenyl]ethanone;1-[4-(2-methoxyethoxy)-2,6-dimethylphenyl]ethanone.

Molecular Properties

Compound Nameacetonitrile;2-bromo-1-[4-(2-methoxyethoxy)-2,6-dimethylphenyl]ethanone;1-[4-(2-methoxyethoxy)-2,6-dimethylphenyl]ethanone
PubChem CID160562712
Molecular FormulaC28H38BrNO6
Molecular Weight564.52 g/mol
Exact Mass563.19
IUPAC Nameacetonitrile;2-bromo-1-[4-(2-methoxyethoxy)-2,6-dimethylphenyl]ethanone;1-[4-(2-methoxyethoxy)-2,6-dimethylphenyl]ethanone
SMILESCC#N.COCCOc1cc(C)c(C(=O)CBr)c(C)c1.COCCOc1cc(C)c(C(C)=O)c(C)c1
InChIInChI=1S/C13H17BrO3.C13H18O3.C2H3N/c1-9-6-11(17-5-4-16-3)7-10(2)13(9)12(15)8-14;1-9-7-12(16-6-5-15-4)8-10(2)13(9)11(3)14;1-2-3/h6-7H,4-5,8H2,1-3H3;7-8H,5-6H2,1-4H3;1H3
InChIKeyQZNHTZGTPNZKMY-UHFFFAOYSA-N
XLogP5.97
TPSA94.85 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds11
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500564.52
LogP ≤ 55.97
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

acetonitrile;2-bromo-1-(2,6-dimethyl-4-propan-2-yloxyphenyl)ethanone;1-(2,6-dimethyl-4-propan-2-yloxyphenyl)ethanone
CID 160806718
2-bromo-1-[4-(2-hydroxy-3-methoxypropoxy)-2,6-dimethylphenyl]ethanone
CID 163445811
N-(4-acetyl-3,5-dimethylphenyl)acetamide;N-[4-(2-bromoacetyl)-3,5-dimethylphenyl]acetamide
CID 158943611
1-[3-amino-5-(2-methoxyethoxy)phenyl]ethanone
CID 88985945
1-[4-(difluoromethoxy)-2,6-dimethylphenyl]ethanone
CID 131525559
4-[2-(2-methoxyethoxy)ethoxy]-2-methylbenzonitrile
CID 104561582
2-bromo-1-(2,6-dimethylphenyl)ethanone
CID 14972767
1-[3-acetyl-5-[2-[2-[2-(3,5-diacetylphenoxy)ethoxy]ethoxy]ethoxy]phenyl]ethanone
CID 176917432
lithium;hydride;[4-(2-methoxyethoxy)-2-methylphenyl]phosphanyl-(2,3,4,6-tetramethylphenyl)methanone
CID 173245078
ethane;1-fluoro-4-(2-methoxyethoxy)-2-methylbenzene
CID 145070405
methyl 2,4-bis(methoxymethoxy)-6-methylbenzoate
CID 59467126
1-[4-(3-bromopropoxy)-2-methylphenyl]ethanone
CID 11777949

Frequently Asked Questions

What is the IUPAC name of acetonitrile;2-bromo-1-[4-(2-methoxyethoxy)-2,6-dimethylphenyl]ethanone;1-[4-(2-methoxyethoxy)-2,6-dimethylphenyl]ethanone?
The IUPAC name of acetonitrile;2-bromo-1-[4-(2-methoxyethoxy)-2,6-dimethylphenyl]ethanone;1-[4-(2-methoxyethoxy)-2,6-dimethylphenyl]ethanone (CID 160562712) is acetonitrile;2-bromo-1-[4-(2-methoxyethoxy)-2,6-dimethylphenyl]ethanone;1-[4-(2-methoxyethoxy)-2,6-dimethylphenyl]ethanone.
What is the SMILES notation for acetonitrile;2-bromo-1-[4-(2-methoxyethoxy)-2,6-dimethylphenyl]ethanone;1-[4-(2-methoxyethoxy)-2,6-dimethylphenyl]ethanone?
The canonical SMILES for acetonitrile;2-bromo-1-[4-(2-methoxyethoxy)-2,6-dimethylphenyl]ethanone;1-[4-(2-methoxyethoxy)-2,6-dimethylphenyl]ethanone is CC#N.COCCOc1cc(C)c(C(=O)CBr)c(C)c1.COCCOc1cc(C)c(C(C)=O)c(C)c1.
What is the InChIKey of acetonitrile;2-bromo-1-[4-(2-methoxyethoxy)-2,6-dimethylphenyl]ethanone;1-[4-(2-methoxyethoxy)-2,6-dimethylphenyl]ethanone?
The InChIKey is QZNHTZGTPNZKMY-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H17BrO3.C13H18O3.C2H3N/c1-9-6-11(17-5-4-16-3)7-10(2)13(9)12(15)8-14;1-9-7-12(16-6-5-15-4)8-10(2)13(9)11(3)14;1-2-3/h6-7H,4-5,8H2,1-3H3;7-8H,5-6H2,1-4H3;1H3.
What are the key properties of acetonitrile;2-bromo-1-[4-(2-methoxyethoxy)-2,6-dimethylphenyl]ethanone;1-[4-(2-methoxyethoxy)-2,6-dimethylphenyl]ethanone?
acetonitrile;2-bromo-1-[4-(2-methoxyethoxy)-2,6-dimethylphenyl]ethanone;1-[4-(2-methoxyethoxy)-2,6-dimethylphenyl]ethanone has a molecular weight of 564.52 g/mol, XLogP of 5.97, 11 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for acetonitrile;2-bromo-1-[4-(2-methoxyethoxy)-2,6-dimethylphenyl]ethanone;1-[4-(2-methoxyethoxy)-2,6-dimethylphenyl]ethanone is sourced from PubChem (CID 160562712), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).