4-(4-bromophenyl)-2,2-dimethyl-6-phenylhexan-3-one

C20H23BrO — CID 13458706

IUPAC4-(4-bromophenyl)-2,2-dimethyl-6-phenylhexan-3-one
SMILESCC(C)(C)C(=O)C(CCc1ccccc1)c1ccc(Br)cc1
InChIInChI=1S/C20H23BrO/c1-20(2,3)19(22)18(16-10-12-17(21)13-11-16)14-9-15-7-5-4-6-8-15/h4-8,10-13,18H,9,14H2,1-3H3
InChIKeyVIWGMDLRKQBMQS-UHFFFAOYSA-N
MW359.31 g/mol
LogP5.78
Rot. Bonds5

About 4-(4-bromophenyl)-2,2-dimethyl-6-phenylhexan-3-one

4-(4-bromophenyl)-2,2-dimethyl-6-phenylhexan-3-one (PubChem CID 13458706) has the molecular formula C20H23BrO and a molecular weight of 359.31 g/mol. Its IUPAC name is 4-(4-bromophenyl)-2,2-dimethyl-6-phenylhexan-3-one.

Molecular Properties

Compound Name4-(4-bromophenyl)-2,2-dimethyl-6-phenylhexan-3-one
PubChem CID13458706
Molecular FormulaC20H23BrO
Molecular Weight359.31 g/mol
Exact Mass358.09
IUPAC Name4-(4-bromophenyl)-2,2-dimethyl-6-phenylhexan-3-one
SMILESCC(C)(C)C(=O)C(CCc1ccccc1)c1ccc(Br)cc1
InChIInChI=1S/C20H23BrO/c1-20(2,3)19(22)18(16-10-12-17(21)13-11-16)14-9-15-7-5-4-6-8-15/h4-8,10-13,18H,9,14H2,1-3H3
InChIKeyVIWGMDLRKQBMQS-UHFFFAOYSA-N
XLogP5.78
TPSA17.07 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500359.31
LogP ≤ 55.78
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

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Related Compounds

4-(4-bromophenyl)-2,2-dimethylhexan-3-one
CID 13458704
(2R)-2-(4-tert-butylphenyl)-4-phenylbutanamide
CID 129383585
(2R)-2-(4-methylphenyl)-4-phenylbutanoic acid
CID 94724465
4-bromo-2,2-dimethyl-7-phenylheptan-3-one
CID 13371234
2-(4-bromophenyl)-4-[(2-methylpropan-2-yl)oxy]butanoic acid
CID 112590791
1-bromo-1-(4-bromophenyl)-3,3-dimethylbutan-2-one
CID 139230299
2,2,3-trimethyl-5-phenylpentanoic acid
CID 66734335
(2R)-2-(4-bromophenoxy)-N-[(2R)-4-phenylbutan-2-yl]propanamide
CID 26218057
N-[(1S)-1-(4-bromophenyl)ethyl]-4-phenylbutan-2-amine
CID 81359942
2-chloro-4,4-dimethyl-1-phenylpentan-3-one
CID 82184980
2,2-dimethyl-N-[(2S)-4-phenylbutan-2-yl]propanamide
CID 51374320
1,3,5-triphenylpentane-1,2-dione
CID 175125588

Frequently Asked Questions

What is the IUPAC name of 4-(4-bromophenyl)-2,2-dimethyl-6-phenylhexan-3-one?
The IUPAC name of 4-(4-bromophenyl)-2,2-dimethyl-6-phenylhexan-3-one (CID 13458706) is 4-(4-bromophenyl)-2,2-dimethyl-6-phenylhexan-3-one.
What is the SMILES notation for 4-(4-bromophenyl)-2,2-dimethyl-6-phenylhexan-3-one?
The canonical SMILES for 4-(4-bromophenyl)-2,2-dimethyl-6-phenylhexan-3-one is CC(C)(C)C(=O)C(CCc1ccccc1)c1ccc(Br)cc1.
What is the InChIKey of 4-(4-bromophenyl)-2,2-dimethyl-6-phenylhexan-3-one?
The InChIKey is VIWGMDLRKQBMQS-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H23BrO/c1-20(2,3)19(22)18(16-10-12-17(21)13-11-16)14-9-15-7-5-4-6-8-15/h4-8,10-13,18H,9,14H2,1-3H3.
What are the key properties of 4-(4-bromophenyl)-2,2-dimethyl-6-phenylhexan-3-one?
4-(4-bromophenyl)-2,2-dimethyl-6-phenylhexan-3-one has a molecular weight of 359.31 g/mol, XLogP of 5.78, 5 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(4-bromophenyl)-2,2-dimethyl-6-phenylhexan-3-one is sourced from PubChem (CID 13458706), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).