5-(4-bromophenyl)-2-methyl-1-(4-methylphenyl)pentan-3-one

C19H21BrO — CID 173221425

IUPAC5-(4-bromophenyl)-2-methyl-1-(4-methylphenyl)pentan-3-one
SMILESCc1ccc(CC(C)C(=O)CCc2ccc(Br)cc2)cc1
InChIInChI=1S/C19H21BrO/c1-14-3-5-17(6-4-14)13-15(2)19(21)12-9-16-7-10-18(20)11-8-16/h3-8,10-11,15H,9,12-13H2,1-2H3
InChIKeyOEGLYBISUGBFIC-UHFFFAOYSA-N
MW345.28 g/mol
LogP5.14
Rot. Bonds6

About 5-(4-bromophenyl)-2-methyl-1-(4-methylphenyl)pentan-3-one

5-(4-bromophenyl)-2-methyl-1-(4-methylphenyl)pentan-3-one (PubChem CID 173221425) has the molecular formula C19H21BrO and a molecular weight of 345.28 g/mol. Its IUPAC name is 5-(4-bromophenyl)-2-methyl-1-(4-methylphenyl)pentan-3-one.

Molecular Properties

Compound Name5-(4-bromophenyl)-2-methyl-1-(4-methylphenyl)pentan-3-one
PubChem CID173221425
Molecular FormulaC19H21BrO
Molecular Weight345.28 g/mol
Exact Mass344.08
IUPAC Name5-(4-bromophenyl)-2-methyl-1-(4-methylphenyl)pentan-3-one
SMILESCc1ccc(CC(C)C(=O)CCc2ccc(Br)cc2)cc1
InChIInChI=1S/C19H21BrO/c1-14-3-5-17(6-4-14)13-15(2)19(21)12-9-16-7-10-18(20)11-8-16/h3-8,10-11,15H,9,12-13H2,1-2H3
InChIKeyOEGLYBISUGBFIC-UHFFFAOYSA-N
XLogP5.14
TPSA17.07 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500345.28
LogP ≤ 55.14
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

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Related Compounds

(2S)-3-(4-bromophenyl)-2-methylpropanoic acid
CID 59063206
6-methoxy-4-methyl-1-(4-methylphenyl)hexan-3-one
CID 105131637
ethyl (2S)-3-(4-bromophenyl)-2-methylpropanoate
CID 129395857
2-(3-bromophenyl)-5-(4-methylphenyl)-3-oxopentanenitrile
CID 62503285
ethane;methyl 2-methyl-3-(4-methylphenyl)propanoate
CID 143972030
4-(4-bromophenyl)butan-2-one;ethane
CID 142922881
2-(4-bromophenyl)-1-(4-methylphenyl)ethanamine
CID 24697978
N-[(2S)-1-(4-bromophenyl)propan-2-yl]-3-phenylpropanamide
CID 51948784
2-amino-N-[2-(4-bromophenyl)ethyl]-N-methyl-2-(4-methylphenyl)acetamide
CID 120668214
bromobenzene;3-(4-methylphenyl)propanal
CID 145170933
(2R)-3-(4-bromophenyl)-2-(4-methylphenyl)sulfanylpropanoic acid
CID 100535533
ethane;4-(4-methylphenyl)butan-2-one
CID 142847870

Frequently Asked Questions

What is the IUPAC name of 5-(4-bromophenyl)-2-methyl-1-(4-methylphenyl)pentan-3-one?
The IUPAC name of 5-(4-bromophenyl)-2-methyl-1-(4-methylphenyl)pentan-3-one (CID 173221425) is 5-(4-bromophenyl)-2-methyl-1-(4-methylphenyl)pentan-3-one.
What is the SMILES notation for 5-(4-bromophenyl)-2-methyl-1-(4-methylphenyl)pentan-3-one?
The canonical SMILES for 5-(4-bromophenyl)-2-methyl-1-(4-methylphenyl)pentan-3-one is Cc1ccc(CC(C)C(=O)CCc2ccc(Br)cc2)cc1.
What is the InChIKey of 5-(4-bromophenyl)-2-methyl-1-(4-methylphenyl)pentan-3-one?
The InChIKey is OEGLYBISUGBFIC-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H21BrO/c1-14-3-5-17(6-4-14)13-15(2)19(21)12-9-16-7-10-18(20)11-8-16/h3-8,10-11,15H,9,12-13H2,1-2H3.
What are the key properties of 5-(4-bromophenyl)-2-methyl-1-(4-methylphenyl)pentan-3-one?
5-(4-bromophenyl)-2-methyl-1-(4-methylphenyl)pentan-3-one has a molecular weight of 345.28 g/mol, XLogP of 5.14, 6 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(4-bromophenyl)-2-methyl-1-(4-methylphenyl)pentan-3-one is sourced from PubChem (CID 173221425), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).