3-(4-bromophenyl)-1-(2,6-dichloro-4-pyridinyl)-3-phenylpropan-1-one

C20H14BrCl2NO — CID 87237114

IUPAC3-(4-bromophenyl)-1-(2,6-dichloro-4-pyridinyl)-3-phenylpropan-1-one
SMILESO=C(CC(c1ccccc1)c1ccc(Br)cc1)c1cc(Cl)nc(Cl)c1
InChIInChI=1S/C20H14BrCl2NO/c21-16-8-6-14(7-9-16)17(13-4-2-1-3-5-13)12-18(25)15-10-19(22)24-20(23)11-15/h1-11,17H,12H2
InChIKeyOBAKBIIDVVSJMO-UHFFFAOYSA-N
MW435.15 g/mol
LogP6.56
Rot. Bonds5

About 3-(4-bromophenyl)-1-(2,6-dichloro-4-pyridinyl)-3-phenylpropan-1-one

3-(4-bromophenyl)-1-(2,6-dichloro-4-pyridinyl)-3-phenylpropan-1-one (PubChem CID 87237114) has the molecular formula C20H14BrCl2NO and a molecular weight of 435.15 g/mol. Its IUPAC name is 3-(4-bromophenyl)-1-(2,6-dichloro-4-pyridinyl)-3-phenylpropan-1-one.

Molecular Properties

Compound Name3-(4-bromophenyl)-1-(2,6-dichloro-4-pyridinyl)-3-phenylpropan-1-one
PubChem CID87237114
Molecular FormulaC20H14BrCl2NO
Molecular Weight435.15 g/mol
Exact Mass432.96
IUPAC Name3-(4-bromophenyl)-1-(2,6-dichloro-4-pyridinyl)-3-phenylpropan-1-one
SMILESO=C(CC(c1ccccc1)c1ccc(Br)cc1)c1cc(Cl)nc(Cl)c1
InChIInChI=1S/C20H14BrCl2NO/c21-16-8-6-14(7-9-16)17(13-4-2-1-3-5-13)12-18(25)15-10-19(22)24-20(23)11-15/h1-11,17H,12H2
InChIKeyOBAKBIIDVVSJMO-UHFFFAOYSA-N
XLogP6.56
TPSA29.96 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500435.15
LogP ≤ 56.56
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}

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Related Compounds

3-(4-bromophenyl)-1-(4-hydroxy-3,5-dimethylphenyl)-3-(3-methylphenyl)propan-1-one
CID 66669284
(3R)-1,3-diphenyl-3-(4-phenylphenyl)propan-1-one
CID 86338470
1-(4-bromophenyl)-3-phenylbutan-1-one
CID 143974800
3-(4-bromoanilino)-1-(4-bromophenyl)-3-phenylpropan-1-one
CID 15731336
3-(4-bromoanilino)-3-(3,4-dichlorophenyl)-1-naphthalen-2-ylpropan-1-one
CID 132592634
3-(3,4-dichlorophenyl)-3-phenylpropanoic acid
CID 3018921
(3R)-3-(4-bromophenyl)-1-phenylpentan-1-one
CID 102486648
2-[[3-(4-bromophenyl)-3-phenylpropanoyl]amino]-3-(4-chlorophenyl)propanoic acid
CID 134280790
(3R)-3-(3-hydroxyphenyl)-1,3-diphenylpropan-1-one
CID 102451950
3-bromo-5-[(3R)-3-(4-bromophenyl)-3-(2-methylphenyl)propanoyl]-1-methylpyridin-2-one
CID 67015677
1,4-bis(4-bromophenyl)-2,3-diphenylbutane-1,4-dione
CID 134852094
(3R)-3-(4-bromophenyl)-3-(4-chloro-2-methylphenyl)-1-(2-methyl-4-pyridinyl)propan-1-one
CID 66666343

Frequently Asked Questions

What is the IUPAC name of 3-(4-bromophenyl)-1-(2,6-dichloro-4-pyridinyl)-3-phenylpropan-1-one?
The IUPAC name of 3-(4-bromophenyl)-1-(2,6-dichloro-4-pyridinyl)-3-phenylpropan-1-one (CID 87237114) is 3-(4-bromophenyl)-1-(2,6-dichloro-4-pyridinyl)-3-phenylpropan-1-one.
What is the SMILES notation for 3-(4-bromophenyl)-1-(2,6-dichloro-4-pyridinyl)-3-phenylpropan-1-one?
The canonical SMILES for 3-(4-bromophenyl)-1-(2,6-dichloro-4-pyridinyl)-3-phenylpropan-1-one is O=C(CC(c1ccccc1)c1ccc(Br)cc1)c1cc(Cl)nc(Cl)c1.
What is the InChIKey of 3-(4-bromophenyl)-1-(2,6-dichloro-4-pyridinyl)-3-phenylpropan-1-one?
The InChIKey is OBAKBIIDVVSJMO-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H14BrCl2NO/c21-16-8-6-14(7-9-16)17(13-4-2-1-3-5-13)12-18(25)15-10-19(22)24-20(23)11-15/h1-11,17H,12H2.
What are the key properties of 3-(4-bromophenyl)-1-(2,6-dichloro-4-pyridinyl)-3-phenylpropan-1-one?
3-(4-bromophenyl)-1-(2,6-dichloro-4-pyridinyl)-3-phenylpropan-1-one has a molecular weight of 435.15 g/mol, XLogP of 6.56, 5 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(4-bromophenyl)-1-(2,6-dichloro-4-pyridinyl)-3-phenylpropan-1-one is sourced from PubChem (CID 87237114), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).