2,4-bis[3-(bromomethyl)phenyl]pentan-3-one

C19H20Br2O — CID 150659469

IUPAC2,4-bis[3-(bromomethyl)phenyl]pentan-3-one
SMILESCC(C(=O)C(C)c1cccc(CBr)c1)c1cccc(CBr)c1
InChIInChI=1S/C19H20Br2O/c1-13(17-7-3-5-15(9-17)11-20)19(22)14(2)18-8-4-6-16(10-18)12-21/h3-10,13-14H,11-12H2,1-2H3
InChIKeyJDOMXZORMYKQEO-UHFFFAOYSA-N
MW424.18 g/mol
LogP5.95
Rot. Bonds6

About 2,4-bis[3-(bromomethyl)phenyl]pentan-3-one

2,4-bis[3-(bromomethyl)phenyl]pentan-3-one (PubChem CID 150659469) has the molecular formula C19H20Br2O and a molecular weight of 424.18 g/mol. Its IUPAC name is 2,4-bis[3-(bromomethyl)phenyl]pentan-3-one.

Molecular Properties

Compound Name2,4-bis[3-(bromomethyl)phenyl]pentan-3-one
PubChem CID150659469
Molecular FormulaC19H20Br2O
Molecular Weight424.18 g/mol
Exact Mass421.99
IUPAC Name2,4-bis[3-(bromomethyl)phenyl]pentan-3-one
SMILESCC(C(=O)C(C)c1cccc(CBr)c1)c1cccc(CBr)c1
InChIInChI=1S/C19H20Br2O/c1-13(17-7-3-5-15(9-17)11-20)19(22)14(2)18-8-4-6-16(10-18)12-21/h3-10,13-14H,11-12H2,1-2H3
InChIKeyJDOMXZORMYKQEO-UHFFFAOYSA-N
XLogP5.95
TPSA17.07 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds6
Heavy Atoms22
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500424.18
LogP ≤ 55.95
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Related Compounds

(2S)-2-[3-(2-methylpropyl)phenyl]propanamide
CID 124743513
1,2-bis[3-(bromomethyl)phenyl]ethane-1,2-dione
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N-[4-[3-(bromomethyl)phenyl]-3,4-dihydroxybutyl]acetamide
CID 171884117
2-[3-(2,2-difluoroethyl)phenyl]propanoic acid
CID 84680241
(2S)-2-amino-1-[3-(bromomethyl)phenyl]propan-1-one;hydrochloride
CID 155254862
methyl (2R)-2-[3-(2-methylpropyl)phenyl]propanoate
CID 124604133
2-[3-(2,2,2-trifluoroethyl)phenyl]propanoic acid
CID 82619611
1-[3-(bromomethyl)phenyl]-3-chloropropane-1,2-diol
CID 171863101
4-(3-propan-2-ylphenyl)butan-2-one
CID 129128469
methyl 2-[3-(bromomethyl)phenyl]-2-cyclopentylacetate
CID 21255098
methyl (2S)-2-[3-(bromomethyl)phenoxy]propanoate
CID 86674593
2-[3-(3,3-difluoropropyl)phenyl]propanoic acid
CID 84691838

Frequently Asked Questions

What is the IUPAC name of 2,4-bis[3-(bromomethyl)phenyl]pentan-3-one?
The IUPAC name of 2,4-bis[3-(bromomethyl)phenyl]pentan-3-one (CID 150659469) is 2,4-bis[3-(bromomethyl)phenyl]pentan-3-one.
What is the SMILES notation for 2,4-bis[3-(bromomethyl)phenyl]pentan-3-one?
The canonical SMILES for 2,4-bis[3-(bromomethyl)phenyl]pentan-3-one is CC(C(=O)C(C)c1cccc(CBr)c1)c1cccc(CBr)c1.
What is the InChIKey of 2,4-bis[3-(bromomethyl)phenyl]pentan-3-one?
The InChIKey is JDOMXZORMYKQEO-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H20Br2O/c1-13(17-7-3-5-15(9-17)11-20)19(22)14(2)18-8-4-6-16(10-18)12-21/h3-10,13-14H,11-12H2,1-2H3.
What are the key properties of 2,4-bis[3-(bromomethyl)phenyl]pentan-3-one?
2,4-bis[3-(bromomethyl)phenyl]pentan-3-one has a molecular weight of 424.18 g/mol, XLogP of 5.95, 6 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 2,4-bis[3-(bromomethyl)phenyl]pentan-3-one is sourced from PubChem (CID 150659469), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).