3-(4-bromophenyl)-3-(4-chloro-2-methylphenyl)-1-(1-methyl-2H-pyridin-5-yl)propan-1-one

C22H21BrClNO — CID 141325095

IUPAC3-(4-bromophenyl)-3-(4-chloro-2-methylphenyl)-1-(1-methyl-2H-pyridin-5-yl)propan-1-one
SMILESCc1cc(Cl)ccc1C(CC(=O)C1=CN(C)CC=C1)c1ccc(Br)cc1
InChIInChI=1S/C22H21BrClNO/c1-15-12-19(24)9-10-20(15)21(16-5-7-18(23)8-6-16)13-22(26)17-4-3-11-25(2)14-17/h3-10,12,14,21H,11,13H2,1-2H3
InChIKeyUQXQYLSUOPIBSK-UHFFFAOYSA-N
MW430.77 g/mol
LogP5.89
Rot. Bonds5

About 3-(4-bromophenyl)-3-(4-chloro-2-methylphenyl)-1-(1-methyl-2H-pyridin-5-yl)propan-1-one

3-(4-bromophenyl)-3-(4-chloro-2-methylphenyl)-1-(1-methyl-2H-pyridin-5-yl)propan-1-one (PubChem CID 141325095) has the molecular formula C22H21BrClNO and a molecular weight of 430.77 g/mol. Its IUPAC name is 3-(4-bromophenyl)-3-(4-chloro-2-methylphenyl)-1-(1-methyl-2H-pyridin-5-yl)propan-1-one.

Molecular Properties

Compound Name3-(4-bromophenyl)-3-(4-chloro-2-methylphenyl)-1-(1-methyl-2H-pyridin-5-yl)propan-1-one
PubChem CID141325095
Molecular FormulaC22H21BrClNO
Molecular Weight430.77 g/mol
Exact Mass429.05
IUPAC Name3-(4-bromophenyl)-3-(4-chloro-2-methylphenyl)-1-(1-methyl-2H-pyridin-5-yl)propan-1-one
SMILESCc1cc(Cl)ccc1C(CC(=O)C1=CN(C)CC=C1)c1ccc(Br)cc1
InChIInChI=1S/C22H21BrClNO/c1-15-12-19(24)9-10-20(15)21(16-5-7-18(23)8-6-16)13-22(26)17-4-3-11-25(2)14-17/h3-10,12,14,21H,11,13H2,1-2H3
InChIKeyUQXQYLSUOPIBSK-UHFFFAOYSA-N
XLogP5.89
TPSA20.31 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500430.77
LogP ≤ 55.89
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Related Compounds

(3R)-3-(4-bromophenyl)-3-(4-chloro-2-methylphenyl)-1-(2-methyl-4-pyridinyl)propan-1-one
CID 66666343
5-[3-(4-bromophenyl)-3-(4-chloro-2-methylphenyl)-1-nitrosopropyl]-1-methylpyridin-2-one
CID 123816018
3-(4-bromophenyl)-3-(4-chloro-2-fluorophenyl)-1-(2-methyl-4-pyridinyl)propan-1-one
CID 66666708
4-[1-(4-chloro-2-methylphenyl)-3-(1-methyl-6-oxo-3-pyridinyl)-3-oxopropyl]-N-(2,3-dihydroxypropyl)benzamide
CID 66668534
3-(4-chloro-2-methylphenyl)pentanedioic acid
CID 66759290
3-(4-chloro-2-methylphenyl)-3-hydroxypropanoic acid
CID 104880183
3-bromo-5-[(3R)-3-(4-bromophenyl)-3-(2-methylphenyl)propanoyl]-1-methylpyridin-2-one
CID 67015677
4-chloro-2-methyl-1-propan-2-ylbenzene;hydrogen peroxide
CID 175483234
3-(4-bromophenyl)-1-(2,5-difluorophenyl)-3-(2-methylphenyl)propan-1-one
CID 67015511
4-[4-[1-(4-chloro-2-methylphenyl)-3-(1-methyl-2H-pyridin-5-yl)-3-nitrosopropyl]-2-fluorophenoxy]butanoic acid
CID 123140185
3-(4-bromophenyl)-3-(2-methylphenyl)propanoic acid
CID 67015622
(1R,2R)-1-amino-1-(4-chloro-2-methylphenyl)propan-2-ol
CID 130610740

Frequently Asked Questions

What is the IUPAC name of 3-(4-bromophenyl)-3-(4-chloro-2-methylphenyl)-1-(1-methyl-2H-pyridin-5-yl)propan-1-one?
The IUPAC name of 3-(4-bromophenyl)-3-(4-chloro-2-methylphenyl)-1-(1-methyl-2H-pyridin-5-yl)propan-1-one (CID 141325095) is 3-(4-bromophenyl)-3-(4-chloro-2-methylphenyl)-1-(1-methyl-2H-pyridin-5-yl)propan-1-one.
What is the SMILES notation for 3-(4-bromophenyl)-3-(4-chloro-2-methylphenyl)-1-(1-methyl-2H-pyridin-5-yl)propan-1-one?
The canonical SMILES for 3-(4-bromophenyl)-3-(4-chloro-2-methylphenyl)-1-(1-methyl-2H-pyridin-5-yl)propan-1-one is Cc1cc(Cl)ccc1C(CC(=O)C1=CN(C)CC=C1)c1ccc(Br)cc1.
What is the InChIKey of 3-(4-bromophenyl)-3-(4-chloro-2-methylphenyl)-1-(1-methyl-2H-pyridin-5-yl)propan-1-one?
The InChIKey is UQXQYLSUOPIBSK-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H21BrClNO/c1-15-12-19(24)9-10-20(15)21(16-5-7-18(23)8-6-16)13-22(26)17-4-3-11-25(2)14-17/h3-10,12,14,21H,11,13H2,1-2H3.
What are the key properties of 3-(4-bromophenyl)-3-(4-chloro-2-methylphenyl)-1-(1-methyl-2H-pyridin-5-yl)propan-1-one?
3-(4-bromophenyl)-3-(4-chloro-2-methylphenyl)-1-(1-methyl-2H-pyridin-5-yl)propan-1-one has a molecular weight of 430.77 g/mol, XLogP of 5.89, 5 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(4-bromophenyl)-3-(4-chloro-2-methylphenyl)-1-(1-methyl-2H-pyridin-5-yl)propan-1-one is sourced from PubChem (CID 141325095), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).