1,5-dibromo-2,4-bis(3-methylphenyl)pentan-3-one

C19H20Br2O — CID 151406599

IUPAC1,5-dibromo-2,4-bis(3-methylphenyl)pentan-3-one
SMILESCc1cccc(C(CBr)C(=O)C(CBr)c2cccc(C)c2)c1
InChIInChI=1S/C19H20Br2O/c1-13-5-3-7-15(9-13)17(11-20)19(22)18(12-21)16-8-4-6-14(2)10-16/h3-10,17-18H,11-12H2,1-2H3
InChIKeyOXQCECJRYHHUNC-UHFFFAOYSA-N
MW424.18 g/mol
LogP5.53
Rot. Bonds6

About 1,5-dibromo-2,4-bis(3-methylphenyl)pentan-3-one

1,5-dibromo-2,4-bis(3-methylphenyl)pentan-3-one (PubChem CID 151406599) has the molecular formula C19H20Br2O and a molecular weight of 424.18 g/mol. Its IUPAC name is 1,5-dibromo-2,4-bis(3-methylphenyl)pentan-3-one.

Molecular Properties

Compound Name1,5-dibromo-2,4-bis(3-methylphenyl)pentan-3-one
PubChem CID151406599
Molecular FormulaC19H20Br2O
Molecular Weight424.18 g/mol
Exact Mass421.99
IUPAC Name1,5-dibromo-2,4-bis(3-methylphenyl)pentan-3-one
SMILESCc1cccc(C(CBr)C(=O)C(CBr)c2cccc(C)c2)c1
InChIInChI=1S/C19H20Br2O/c1-13-5-3-7-15(9-13)17(11-20)19(22)18(12-21)16-8-4-6-14(2)10-16/h3-10,17-18H,11-12H2,1-2H3
InChIKeyOXQCECJRYHHUNC-UHFFFAOYSA-N
XLogP5.53
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 ≤ 55.53
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)-5-amino-2-(3-methylphenyl)-5-oxopentanoic acid
CID 176716064
1,1-bis(3-methylphenyl)propan-2-one;ethane
CID 145153760
4-ethylsulfonyl-2-(3-methylphenyl)butanoic acid
CID 79436746
4-(dimethylamino)-3-(3-methylphenyl)butan-2-one
CID 57465216
2-(3-methylphenyl)-3-trimethylsilylpropanoic acid
CID 106322983
1-(1-bromo-3-methylbutan-2-yl)-3-methylbenzene
CID 79019345
ethyl (2S)-2-(3-methylphenyl)propanoate
CID 14891800
ethyl (2R)-2-amino-2-(3-methylphenyl)acetate
CID 93311210
1-chloro-1-(3-methylphenyl)butan-2-one
CID 82161739
methyl 3-methoxy-2-(3-methylphenyl)propanoate
CID 117243517
3-(2-bromophenyl)-2-(3-methylphenyl)propanoic acid
CID 79435789
ethane;1-(3-methylphenyl)butan-1-ol
CID 143891671

Frequently Asked Questions

What is the IUPAC name of 1,5-dibromo-2,4-bis(3-methylphenyl)pentan-3-one?
The IUPAC name of 1,5-dibromo-2,4-bis(3-methylphenyl)pentan-3-one (CID 151406599) is 1,5-dibromo-2,4-bis(3-methylphenyl)pentan-3-one.
What is the SMILES notation for 1,5-dibromo-2,4-bis(3-methylphenyl)pentan-3-one?
The canonical SMILES for 1,5-dibromo-2,4-bis(3-methylphenyl)pentan-3-one is Cc1cccc(C(CBr)C(=O)C(CBr)c2cccc(C)c2)c1.
What is the InChIKey of 1,5-dibromo-2,4-bis(3-methylphenyl)pentan-3-one?
The InChIKey is OXQCECJRYHHUNC-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H20Br2O/c1-13-5-3-7-15(9-13)17(11-20)19(22)18(12-21)16-8-4-6-14(2)10-16/h3-10,17-18H,11-12H2,1-2H3.
What are the key properties of 1,5-dibromo-2,4-bis(3-methylphenyl)pentan-3-one?
1,5-dibromo-2,4-bis(3-methylphenyl)pentan-3-one has a molecular weight of 424.18 g/mol, XLogP of 5.53, 6 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1,5-dibromo-2,4-bis(3-methylphenyl)pentan-3-one is sourced from PubChem (CID 151406599), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).