4-(3-bromo-4-methoxyphenyl)-1-(2,4-dimethylphenyl)butan-1-one

C19H21BrO2 — CID 162031995

IUPAC4-(3-bromo-4-methoxyphenyl)-1-(2,4-dimethylphenyl)butan-1-one
SMILESCOc1ccc(CCCC(=O)c2ccc(C)cc2C)cc1Br
InChIInChI=1S/C19H21BrO2/c1-13-7-9-16(14(2)11-13)18(21)6-4-5-15-8-10-19(22-3)17(20)12-15/h7-12H,4-6H2,1-3H3
InChIKeyYWDMMKJYBUZMPV-UHFFFAOYSA-N
MW361.28 g/mol
LogP5.28
Rot. Bonds6

About 4-(3-bromo-4-methoxyphenyl)-1-(2,4-dimethylphenyl)butan-1-one

4-(3-bromo-4-methoxyphenyl)-1-(2,4-dimethylphenyl)butan-1-one (PubChem CID 162031995) has the molecular formula C19H21BrO2 and a molecular weight of 361.28 g/mol. Its IUPAC name is 4-(3-bromo-4-methoxyphenyl)-1-(2,4-dimethylphenyl)butan-1-one.

Molecular Properties

Compound Name4-(3-bromo-4-methoxyphenyl)-1-(2,4-dimethylphenyl)butan-1-one
PubChem CID162031995
Molecular FormulaC19H21BrO2
Molecular Weight361.28 g/mol
Exact Mass360.07
IUPAC Name4-(3-bromo-4-methoxyphenyl)-1-(2,4-dimethylphenyl)butan-1-one
SMILESCOc1ccc(CCCC(=O)c2ccc(C)cc2C)cc1Br
InChIInChI=1S/C19H21BrO2/c1-13-7-9-16(14(2)11-13)18(21)6-4-5-15-8-10-19(22-3)17(20)12-15/h7-12H,4-6H2,1-3H3
InChIKeyYWDMMKJYBUZMPV-UHFFFAOYSA-N
XLogP5.28
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms22
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500361.28
LogP ≤ 55.28
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Related Compounds

2-(3-bromo-4-methoxyphenyl)-1-(4-fluoro-2-methylphenyl)ethanone
CID 81273091
6-(3-bromo-4-methoxyphenyl)hexanoic acid
CID 43446926
2-(5-bromo-2-methoxyphenyl)-1-(2,4-dimethylphenyl)ethanone
CID 114964594
4-(3-bromo-4-methoxyphenyl)butan-1-ol
CID 64516496
1-(2,4-dimethylphenyl)-4-hydroxybutan-1-one
CID 82111942
5-bromo-1-(2-methoxy-5-methylphenyl)pentan-1-one
CID 146007223
7-amino-1-(2,4-dimethylphenyl)heptan-1-one
CID 116551380
1-(2,4-dimethylphenyl)-2-(2-methoxy-4-methylphenoxy)ethanone
CID 43413909
1-(3-bromo-4-methoxyphenyl)-2-(2,5-dimethylphenyl)ethanone
CID 63490270
3-(3-bromo-4-methoxyphenyl)-N-methoxypropanamide
CID 38013362
3-(3-bromo-4-methoxyphenyl)-N,N-dimethylpropan-1-amine
CID 170865219
1-(2,4-dimethylphenyl)-3-(4-fluorophenyl)propan-1-one
CID 24726186

Frequently Asked Questions

What is the IUPAC name of 4-(3-bromo-4-methoxyphenyl)-1-(2,4-dimethylphenyl)butan-1-one?
The IUPAC name of 4-(3-bromo-4-methoxyphenyl)-1-(2,4-dimethylphenyl)butan-1-one (CID 162031995) is 4-(3-bromo-4-methoxyphenyl)-1-(2,4-dimethylphenyl)butan-1-one.
What is the SMILES notation for 4-(3-bromo-4-methoxyphenyl)-1-(2,4-dimethylphenyl)butan-1-one?
The canonical SMILES for 4-(3-bromo-4-methoxyphenyl)-1-(2,4-dimethylphenyl)butan-1-one is COc1ccc(CCCC(=O)c2ccc(C)cc2C)cc1Br.
What is the InChIKey of 4-(3-bromo-4-methoxyphenyl)-1-(2,4-dimethylphenyl)butan-1-one?
The InChIKey is YWDMMKJYBUZMPV-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H21BrO2/c1-13-7-9-16(14(2)11-13)18(21)6-4-5-15-8-10-19(22-3)17(20)12-15/h7-12H,4-6H2,1-3H3.
What are the key properties of 4-(3-bromo-4-methoxyphenyl)-1-(2,4-dimethylphenyl)butan-1-one?
4-(3-bromo-4-methoxyphenyl)-1-(2,4-dimethylphenyl)butan-1-one has a molecular weight of 361.28 g/mol, XLogP of 5.28, 6 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(3-bromo-4-methoxyphenyl)-1-(2,4-dimethylphenyl)butan-1-one is sourced from PubChem (CID 162031995), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).