3,5-bis(2-bromophenyl)-2,6-dimethylheptan-4-one

C21H24Br2O — CID 141224766

IUPAC3,5-bis(2-bromophenyl)-2,6-dimethylheptan-4-one
SMILESCC(C)C(C(=O)C(c1ccccc1Br)C(C)C)c1ccccc1Br
InChIInChI=1S/C21H24Br2O/c1-13(2)19(15-9-5-7-11-17(15)22)21(24)20(14(3)4)16-10-6-8-12-18(16)23/h5-14,19-20H,1-4H3
InChIKeyTXQQSICHZLWHTN-UHFFFAOYSA-N
MW452.23 g/mol
LogP6.96
Rot. Bonds6

About 3,5-bis(2-bromophenyl)-2,6-dimethylheptan-4-one

3,5-bis(2-bromophenyl)-2,6-dimethylheptan-4-one (PubChem CID 141224766) has the molecular formula C21H24Br2O and a molecular weight of 452.23 g/mol. Its IUPAC name is 3,5-bis(2-bromophenyl)-2,6-dimethylheptan-4-one.

Molecular Properties

Compound Name3,5-bis(2-bromophenyl)-2,6-dimethylheptan-4-one
PubChem CID141224766
Molecular FormulaC21H24Br2O
Molecular Weight452.23 g/mol
Exact Mass450.02
IUPAC Name3,5-bis(2-bromophenyl)-2,6-dimethylheptan-4-one
SMILESCC(C)C(C(=O)C(c1ccccc1Br)C(C)C)c1ccccc1Br
InChIInChI=1S/C21H24Br2O/c1-13(2)19(15-9-5-7-11-17(15)22)21(24)20(14(3)4)16-10-6-8-12-18(16)23/h5-14,19-20H,1-4H3
InChIKeyTXQQSICHZLWHTN-UHFFFAOYSA-N
XLogP6.96
TPSA17.07 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds6
Heavy Atoms24
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500452.23
LogP ≤ 56.96
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

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Related Compounds

4,6-bis(2-bromophenyl)-2,8-dimethylnonan-5-one
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[(1S)-1-(2-bromophenyl)ethyl] acetate
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2-bromo-N-[(1S)-1-(2-bromophenyl)ethyl]-3-methylbutanamide
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2-(3-bromo-2-fluorophenyl)propanoic acid
CID 83723745
3-(3-bromo-2-fluorophenyl)butan-2-one
CID 117046957
1-amino-1-(2-bromophenyl)propan-2-one
CID 116859743
1-(2-bromophenyl)ethanethiol
CID 43124084
2-(2-fluorophenyl)-3-methylbutanoic acid
CID 62492426
(1R,2S)-2-amino-1-(2-bromophenyl)-3-methylbutan-1-ol
CID 95465505

Frequently Asked Questions

What is the IUPAC name of 3,5-bis(2-bromophenyl)-2,6-dimethylheptan-4-one?
The IUPAC name of 3,5-bis(2-bromophenyl)-2,6-dimethylheptan-4-one (CID 141224766) is 3,5-bis(2-bromophenyl)-2,6-dimethylheptan-4-one.
What is the SMILES notation for 3,5-bis(2-bromophenyl)-2,6-dimethylheptan-4-one?
The canonical SMILES for 3,5-bis(2-bromophenyl)-2,6-dimethylheptan-4-one is CC(C)C(C(=O)C(c1ccccc1Br)C(C)C)c1ccccc1Br.
What is the InChIKey of 3,5-bis(2-bromophenyl)-2,6-dimethylheptan-4-one?
The InChIKey is TXQQSICHZLWHTN-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H24Br2O/c1-13(2)19(15-9-5-7-11-17(15)22)21(24)20(14(3)4)16-10-6-8-12-18(16)23/h5-14,19-20H,1-4H3.
What are the key properties of 3,5-bis(2-bromophenyl)-2,6-dimethylheptan-4-one?
3,5-bis(2-bromophenyl)-2,6-dimethylheptan-4-one has a molecular weight of 452.23 g/mol, XLogP of 6.96, 6 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 3,5-bis(2-bromophenyl)-2,6-dimethylheptan-4-one is sourced from PubChem (CID 141224766), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).