3-(3-bromophenyl)-4-(5-chloro-2-pyridinyl)butan-2-one;5-chloro-2-methylpyridine

C21H19BrCl2N2O — CID 162163250

IUPAC3-(3-bromophenyl)-4-(5-chloro-2-pyridinyl)butan-2-one;5-chloro-2-methylpyridine
SMILESCC(=O)C(Cc1ccc(Cl)cn1)c1cccc(Br)c1.Cc1ccc(Cl)cn1
InChIInChI=1S/C15H13BrClNO.C6H6ClN/c1-10(19)15(11-3-2-4-12(16)7-11)8-14-6-5-13(17)9-18-14;1-5-2-3-6(7)4-8-5/h2-7,9,15H,8H2,1H3;2-4H,1H3
InChIKeyZMTWITBHMUAAGA-UHFFFAOYSA-N
MW466.21 g/mol
LogP6.46
Rot. Bonds4

About 3-(3-bromophenyl)-4-(5-chloro-2-pyridinyl)butan-2-one;5-chloro-2-methylpyridine

3-(3-bromophenyl)-4-(5-chloro-2-pyridinyl)butan-2-one;5-chloro-2-methylpyridine (PubChem CID 162163250) has the molecular formula C21H19BrCl2N2O and a molecular weight of 466.21 g/mol. Its IUPAC name is 3-(3-bromophenyl)-4-(5-chloro-2-pyridinyl)butan-2-one;5-chloro-2-methylpyridine.

Molecular Properties

Compound Name3-(3-bromophenyl)-4-(5-chloro-2-pyridinyl)butan-2-one;5-chloro-2-methylpyridine
PubChem CID162163250
Molecular FormulaC21H19BrCl2N2O
Molecular Weight466.21 g/mol
Exact Mass464.01
IUPAC Name3-(3-bromophenyl)-4-(5-chloro-2-pyridinyl)butan-2-one;5-chloro-2-methylpyridine
SMILESCC(=O)C(Cc1ccc(Cl)cn1)c1cccc(Br)c1.Cc1ccc(Cl)cn1
InChIInChI=1S/C15H13BrClNO.C6H6ClN/c1-10(19)15(11-3-2-4-12(16)7-11)8-14-6-5-13(17)9-18-14;1-5-2-3-6(7)4-8-5/h2-7,9,15H,8H2,1H3;2-4H,1H3
InChIKeyZMTWITBHMUAAGA-UHFFFAOYSA-N
XLogP6.46
TPSA42.85 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500466.21
LogP ≤ 56.46
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

3-(3-bromophenyl)-4-(4-chlorophenyl)butan-2-one
CID 11473183
3-(5-bromo-2-pyridinyl)-2-(3-fluorophenyl)propanoic acid
CID 104800741
(2S)-2-(3-bromophenyl)-2-[[2-[(5-chloro-2-pyridinyl)-methylamino]acetyl]amino]acetamide
CID 96998138
2-(3-bromophenyl)-3-(2,6-difluorophenyl)propanoic acid
CID 114930828
1-(3-bromophenyl)-N-[(5-methylpyrazin-2-yl)methyl]propan-1-amine
CID 62845889
(2S)-2-(3-bromophenyl)-4-(4-chlorophenyl)-4-oxobutanoic acid
CID 1483970
3-(5-bromo-2-pyridinyl)-2-(3-chlorophenyl)propan-1-ol
CID 113456079
5-chloro-2-[(6-methyl-3-pyridinyl)methyl]pyridine
CID 121264421
1-(3-bromo-5-chlorophenyl)-2-(5-methyl-2-pyridinyl)ethanol
CID 107957878
3-(3-bromophenyl)-2-(5-chloropyrimidin-2-yl)propanoic acid
CID 104573212
1-(3-bromophenyl)-1-fluoropropan-2-one
CID 89296594
ethyl 2-[3-[1-(4-chlorophenyl)-3-oxobutan-2-yl]phenoxy]acetate
CID 59846848

Frequently Asked Questions

What is the IUPAC name of 3-(3-bromophenyl)-4-(5-chloro-2-pyridinyl)butan-2-one;5-chloro-2-methylpyridine?
The IUPAC name of 3-(3-bromophenyl)-4-(5-chloro-2-pyridinyl)butan-2-one;5-chloro-2-methylpyridine (CID 162163250) is 3-(3-bromophenyl)-4-(5-chloro-2-pyridinyl)butan-2-one;5-chloro-2-methylpyridine.
What is the SMILES notation for 3-(3-bromophenyl)-4-(5-chloro-2-pyridinyl)butan-2-one;5-chloro-2-methylpyridine?
The canonical SMILES for 3-(3-bromophenyl)-4-(5-chloro-2-pyridinyl)butan-2-one;5-chloro-2-methylpyridine is CC(=O)C(Cc1ccc(Cl)cn1)c1cccc(Br)c1.Cc1ccc(Cl)cn1.
What is the InChIKey of 3-(3-bromophenyl)-4-(5-chloro-2-pyridinyl)butan-2-one;5-chloro-2-methylpyridine?
The InChIKey is ZMTWITBHMUAAGA-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H13BrClNO.C6H6ClN/c1-10(19)15(11-3-2-4-12(16)7-11)8-14-6-5-13(17)9-18-14;1-5-2-3-6(7)4-8-5/h2-7,9,15H,8H2,1H3;2-4H,1H3.
What are the key properties of 3-(3-bromophenyl)-4-(5-chloro-2-pyridinyl)butan-2-one;5-chloro-2-methylpyridine?
3-(3-bromophenyl)-4-(5-chloro-2-pyridinyl)butan-2-one;5-chloro-2-methylpyridine has a molecular weight of 466.21 g/mol, XLogP of 6.46, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(3-bromophenyl)-4-(5-chloro-2-pyridinyl)butan-2-one;5-chloro-2-methylpyridine is sourced from PubChem (CID 162163250), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).