1-(5-bromo-2-methylphenyl)-3-[4-(2-methyl-4-pyridinyl)phenyl]propan-2-one

C22H20BrNO — CID 58267174

IUPAC1-(5-bromo-2-methylphenyl)-3-[4-(2-methyl-4-pyridinyl)phenyl]propan-2-one
SMILESCc1cc(-c2ccc(CC(=O)Cc3cc(Br)ccc3C)cc2)ccn1
InChIInChI=1S/C22H20BrNO/c1-15-3-8-21(23)13-20(15)14-22(25)12-17-4-6-18(7-5-17)19-9-10-24-16(2)11-19/h3-11,13H,12,14H2,1-2H3
InChIKeyWNQCRYVHBOBJQV-UHFFFAOYSA-N
MW394.31 g/mol
LogP5.48
Rot. Bonds5

About 1-(5-bromo-2-methylphenyl)-3-[4-(2-methyl-4-pyridinyl)phenyl]propan-2-one

1-(5-bromo-2-methylphenyl)-3-[4-(2-methyl-4-pyridinyl)phenyl]propan-2-one (PubChem CID 58267174) has the molecular formula C22H20BrNO and a molecular weight of 394.31 g/mol. Its IUPAC name is 1-(5-bromo-2-methylphenyl)-3-[4-(2-methyl-4-pyridinyl)phenyl]propan-2-one.

Molecular Properties

Compound Name1-(5-bromo-2-methylphenyl)-3-[4-(2-methyl-4-pyridinyl)phenyl]propan-2-one
PubChem CID58267174
Molecular FormulaC22H20BrNO
Molecular Weight394.31 g/mol
Exact Mass393.07
IUPAC Name1-(5-bromo-2-methylphenyl)-3-[4-(2-methyl-4-pyridinyl)phenyl]propan-2-one
SMILESCc1cc(-c2ccc(CC(=O)Cc3cc(Br)ccc3C)cc2)ccn1
InChIInChI=1S/C22H20BrNO/c1-15-3-8-21(23)13-20(15)14-22(25)12-17-4-6-18(7-5-17)19-9-10-24-16(2)11-19/h3-11,13H,12,14H2,1-2H3
InChIKeyWNQCRYVHBOBJQV-UHFFFAOYSA-N
XLogP5.48
TPSA29.96 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500394.31
LogP ≤ 55.48
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Related Compounds

Methanone, (4-bromophenyl)-4-pyridinyl-
CID 766506
(E)-1-(3-bromophenyl)-3-pyridin-2-ylprop-2-en-1-one
CID 13606099
1-[4-(13-Bromo-4-azatricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,12,14-hexaen-2-ylidene)piperidin-1-yl]ethanone
CID 14885630
(E)-1-(3-bromophenyl)-3-pyridin-4-ylprop-2-en-1-one
CID 19550936
(NE)-N-[3-(4-bromophenyl)-3-(2-methylphenyl)-1-(2-methyl-4-pyridinyl)propylidene]hydroxylamine
CID 136167006
2-[2-(4-Bromophenyl)-2-oxoethyl]-1-methylpyridiniumiodide
CID 9888248
1,5-Bis(4-bromophenyl)-3-(3-pyridinyl)-1,5-pentanedione
CID 2731713
1-[2-(4-Bromophenyl)-2-oxoethyl]-2,3-dimethylpyridinium bromide
CID 2841483
1-(2-([1,1'-Biphenyl]-4-yl)-2-oxoethyl)-3-bromopyridin-1-ium bromide
CID 24747599
6-Bromo-2,2-dimethyl-4-(1-oxidopyridin-1-ium-2-yl)naphthalen-1-one
CID 44297264
1-(4-Bromophenyl)-2-(pyridin-2-yl)ethan-1-one
CID 22719885
1-[2-(1,1'-Biphenyl-4-yl)-1-methyl-2-oxoethyl]-3-bromopyridinium
CID 24747980

Frequently Asked Questions

What is the IUPAC name of 1-(5-bromo-2-methylphenyl)-3-[4-(2-methyl-4-pyridinyl)phenyl]propan-2-one?
The IUPAC name of 1-(5-bromo-2-methylphenyl)-3-[4-(2-methyl-4-pyridinyl)phenyl]propan-2-one (CID 58267174) is 1-(5-bromo-2-methylphenyl)-3-[4-(2-methyl-4-pyridinyl)phenyl]propan-2-one.
What is the SMILES notation for 1-(5-bromo-2-methylphenyl)-3-[4-(2-methyl-4-pyridinyl)phenyl]propan-2-one?
The canonical SMILES for 1-(5-bromo-2-methylphenyl)-3-[4-(2-methyl-4-pyridinyl)phenyl]propan-2-one is Cc1cc(-c2ccc(CC(=O)Cc3cc(Br)ccc3C)cc2)ccn1.
What is the InChIKey of 1-(5-bromo-2-methylphenyl)-3-[4-(2-methyl-4-pyridinyl)phenyl]propan-2-one?
The InChIKey is WNQCRYVHBOBJQV-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H20BrNO/c1-15-3-8-21(23)13-20(15)14-22(25)12-17-4-6-18(7-5-17)19-9-10-24-16(2)11-19/h3-11,13H,12,14H2,1-2H3.
What are the key properties of 1-(5-bromo-2-methylphenyl)-3-[4-(2-methyl-4-pyridinyl)phenyl]propan-2-one?
1-(5-bromo-2-methylphenyl)-3-[4-(2-methyl-4-pyridinyl)phenyl]propan-2-one has a molecular weight of 394.31 g/mol, XLogP of 5.48, 5 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(5-bromo-2-methylphenyl)-3-[4-(2-methyl-4-pyridinyl)phenyl]propan-2-one is sourced from PubChem (CID 58267174), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).