acetonitrile;2-bromo-1-(2,6-dimethyl-4-propan-2-yloxyphenyl)ethanone;1-(2,6-dimethyl-4-propan-2-yloxyphenyl)ethanone

C28H38BrNO4 — CID 160806718

IUPACacetonitrile;2-bromo-1-(2,6-dimethyl-4-propan-2-yloxyphenyl)ethanone;1-(2,6-dimethyl-4-propan-2-yloxyphenyl)ethanone
SMILESCC#N.CC(=O)c1c(C)cc(OC(C)C)cc1C.Cc1cc(OC(C)C)cc(C)c1C(=O)CBr
InChIInChI=1S/C13H17BrO2.C13H18O2.C2H3N/c1-8(2)16-11-5-9(3)13(10(4)6-11)12(15)7-14;1-8(2)15-12-6-9(3)13(11(5)14)10(4)7-12;1-2-3/h5-6,8H,7H2,1-4H3;6-8H,1-5H3;1H3
InChIKeySDUCTKQBFDSUAB-UHFFFAOYSA-N
MW532.52 g/mol
LogP7.49
Rot. Bonds7

About acetonitrile;2-bromo-1-(2,6-dimethyl-4-propan-2-yloxyphenyl)ethanone;1-(2,6-dimethyl-4-propan-2-yloxyphenyl)ethanone

acetonitrile;2-bromo-1-(2,6-dimethyl-4-propan-2-yloxyphenyl)ethanone;1-(2,6-dimethyl-4-propan-2-yloxyphenyl)ethanone (PubChem CID 160806718) has the molecular formula C28H38BrNO4 and a molecular weight of 532.52 g/mol. Its IUPAC name is acetonitrile;2-bromo-1-(2,6-dimethyl-4-propan-2-yloxyphenyl)ethanone;1-(2,6-dimethyl-4-propan-2-yloxyphenyl)ethanone.

Molecular Properties

Compound Nameacetonitrile;2-bromo-1-(2,6-dimethyl-4-propan-2-yloxyphenyl)ethanone;1-(2,6-dimethyl-4-propan-2-yloxyphenyl)ethanone
PubChem CID160806718
Molecular FormulaC28H38BrNO4
Molecular Weight532.52 g/mol
Exact Mass531.20
IUPAC Nameacetonitrile;2-bromo-1-(2,6-dimethyl-4-propan-2-yloxyphenyl)ethanone;1-(2,6-dimethyl-4-propan-2-yloxyphenyl)ethanone
SMILESCC#N.CC(=O)c1c(C)cc(OC(C)C)cc1C.Cc1cc(OC(C)C)cc(C)c1C(=O)CBr
InChIInChI=1S/C13H17BrO2.C13H18O2.C2H3N/c1-8(2)16-11-5-9(3)13(10(4)6-11)12(15)7-14;1-8(2)15-12-6-9(3)13(11(5)14)10(4)7-12;1-2-3/h5-6,8H,7H2,1-4H3;6-8H,1-5H3;1H3
InChIKeySDUCTKQBFDSUAB-UHFFFAOYSA-N
XLogP7.49
TPSA76.39 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms34
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500532.52
LogP ≤ 57.49
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

acetonitrile;2-bromo-1-[4-(2-methoxyethoxy)-2,6-dimethylphenyl]ethanone;1-[4-(2-methoxyethoxy)-2,6-dimethylphenyl]ethanone
CID 160562712
N-(4-acetyl-3,5-dimethylphenyl)acetamide;N-[4-(2-bromoacetyl)-3,5-dimethylphenyl]acetamide
CID 158943611
1-[4-(difluoromethoxy)-2,6-dimethylphenyl]ethanone
CID 131525559
5-amino-2-(2-bromoacetyl)-3-methylbenzonitrile
CID 171013248
2-bromo-1-[4-(2-hydroxy-3-methoxypropoxy)-2,6-dimethylphenyl]ethanone
CID 163445811
2-chloro-6-methyl-4-propan-2-yloxybenzoic acid
CID 140590140
(4-propan-2-yloxyphenyl)-(2,4,6-trimethylphenyl)methanone
CID 43161494
1-(4-anilino-2,6-dimethylphenyl)ethanone;2-bromo-1-[4-(4-bromoanilino)-2,6-dimethylphenyl]ethanone
CID 159490672
2-bromo-1-(2,6-dimethylphenyl)ethanone
CID 14972767
2-(bromomethyl)-4-(difluoromethoxy)-6-methylbenzoic acid
CID 171023844
2-(2-methyl-4-propan-2-yloxyphenyl)acetic acid
CID 82264574
(3-propan-2-yloxyphenyl)-(2,4,6-trimethylphenyl)methanone
CID 63492313

Frequently Asked Questions

What is the IUPAC name of acetonitrile;2-bromo-1-(2,6-dimethyl-4-propan-2-yloxyphenyl)ethanone;1-(2,6-dimethyl-4-propan-2-yloxyphenyl)ethanone?
The IUPAC name of acetonitrile;2-bromo-1-(2,6-dimethyl-4-propan-2-yloxyphenyl)ethanone;1-(2,6-dimethyl-4-propan-2-yloxyphenyl)ethanone (CID 160806718) is acetonitrile;2-bromo-1-(2,6-dimethyl-4-propan-2-yloxyphenyl)ethanone;1-(2,6-dimethyl-4-propan-2-yloxyphenyl)ethanone.
What is the SMILES notation for acetonitrile;2-bromo-1-(2,6-dimethyl-4-propan-2-yloxyphenyl)ethanone;1-(2,6-dimethyl-4-propan-2-yloxyphenyl)ethanone?
The canonical SMILES for acetonitrile;2-bromo-1-(2,6-dimethyl-4-propan-2-yloxyphenyl)ethanone;1-(2,6-dimethyl-4-propan-2-yloxyphenyl)ethanone is CC#N.CC(=O)c1c(C)cc(OC(C)C)cc1C.Cc1cc(OC(C)C)cc(C)c1C(=O)CBr.
What is the InChIKey of acetonitrile;2-bromo-1-(2,6-dimethyl-4-propan-2-yloxyphenyl)ethanone;1-(2,6-dimethyl-4-propan-2-yloxyphenyl)ethanone?
The InChIKey is SDUCTKQBFDSUAB-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H17BrO2.C13H18O2.C2H3N/c1-8(2)16-11-5-9(3)13(10(4)6-11)12(15)7-14;1-8(2)15-12-6-9(3)13(11(5)14)10(4)7-12;1-2-3/h5-6,8H,7H2,1-4H3;6-8H,1-5H3;1H3.
What are the key properties of acetonitrile;2-bromo-1-(2,6-dimethyl-4-propan-2-yloxyphenyl)ethanone;1-(2,6-dimethyl-4-propan-2-yloxyphenyl)ethanone?
acetonitrile;2-bromo-1-(2,6-dimethyl-4-propan-2-yloxyphenyl)ethanone;1-(2,6-dimethyl-4-propan-2-yloxyphenyl)ethanone has a molecular weight of 532.52 g/mol, XLogP of 7.49, 7 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for acetonitrile;2-bromo-1-(2,6-dimethyl-4-propan-2-yloxyphenyl)ethanone;1-(2,6-dimethyl-4-propan-2-yloxyphenyl)ethanone is sourced from PubChem (CID 160806718), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).