2-bromo-1-[6-[4-(4-bromophenoxy)phenyl]-2-methyl-3-pyridinyl]ethanone

C20H15Br2NO2 — CID 91871566

IUPAC2-bromo-1-[6-[4-(4-bromophenoxy)phenyl]-2-methyl-3-pyridinyl]ethanone
SMILESCc1nc(-c2ccc(Oc3ccc(Br)cc3)cc2)ccc1C(=O)CBr
InChIInChI=1S/C20H15Br2NO2/c1-13-18(20(24)12-21)10-11-19(23-13)14-2-6-16(7-3-14)25-17-8-4-15(22)5-9-17/h2-11H,12H2,1H3
InChIKeyKVYPZYNWEXTKDM-UHFFFAOYSA-N
MW461.15 g/mol
LogP6.19
Rot. Bonds5

About 2-bromo-1-[6-[4-(4-bromophenoxy)phenyl]-2-methyl-3-pyridinyl]ethanone

2-bromo-1-[6-[4-(4-bromophenoxy)phenyl]-2-methyl-3-pyridinyl]ethanone (PubChem CID 91871566) has the molecular formula C20H15Br2NO2 and a molecular weight of 461.15 g/mol. Its IUPAC name is 2-bromo-1-[6-[4-(4-bromophenoxy)phenyl]-2-methyl-3-pyridinyl]ethanone.

Molecular Properties

Compound Name2-bromo-1-[6-[4-(4-bromophenoxy)phenyl]-2-methyl-3-pyridinyl]ethanone
PubChem CID91871566
Molecular FormulaC20H15Br2NO2
Molecular Weight461.15 g/mol
Exact Mass458.95
IUPAC Name2-bromo-1-[6-[4-(4-bromophenoxy)phenyl]-2-methyl-3-pyridinyl]ethanone
SMILESCc1nc(-c2ccc(Oc3ccc(Br)cc3)cc2)ccc1C(=O)CBr
InChIInChI=1S/C20H15Br2NO2/c1-13-18(20(24)12-21)10-11-19(23-13)14-2-6-16(7-3-14)25-17-8-4-15(22)5-9-17/h2-11H,12H2,1H3
InChIKeyKVYPZYNWEXTKDM-UHFFFAOYSA-N
XLogP6.19
TPSA39.19 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500461.15
LogP ≤ 56.19
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'alkyl_halide', 'substructure': 'N/A'}

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Related Compounds

2-bromo-1-[2-methyl-6-[4-(4-methylphenoxy)phenyl]-3-pyridinyl]ethanone
CID 91871576
2-bromo-1-[6-(4-bromophenyl)-2-methyl-3-pyridinyl]ethanone;hydrobromide
CID 44890736
2-bromo-1-[4-(4-bromophenoxy)phenyl]ethanone
CID 59341202
6-(4-bromophenyl)-2-methylpyridine-3-carboximidamide
CID 82452729
2-bromo-1-[4-(4-bromophenoxy)-2-(1,1-difluoroethyl)phenyl]ethanone
CID 134396555
sodium 6-(4-methoxyphenyl)-2-methylpyridine-3-carboxylate
CID 155928034
ethyl 6-(4-ethoxyphenyl)-2-methylpyridine-3-carboxylate
CID 115917504
2-methyl-6-(4-propan-2-yloxyphenyl)pyridine-3-carbohydrazide
CID 82453181
1-[6-(4-chlorophenyl)-2-methyl-3-pyridinyl]ethanone
CID 11043024
[6-(4-bromophenyl)-2-methyl-3-pyridinyl]methanamine
CID 82452734
6-[4-[[[2-(4-methoxyphenyl)acetyl]amino]methyl]phenyl]-N,2-dimethylpyridine-3-carboxamide
CID 92620909
6-(4-ethoxyphenyl)-2-methylpyridine-3-carbothioamide
CID 82453144

Frequently Asked Questions

What is the IUPAC name of 2-bromo-1-[6-[4-(4-bromophenoxy)phenyl]-2-methyl-3-pyridinyl]ethanone?
The IUPAC name of 2-bromo-1-[6-[4-(4-bromophenoxy)phenyl]-2-methyl-3-pyridinyl]ethanone (CID 91871566) is 2-bromo-1-[6-[4-(4-bromophenoxy)phenyl]-2-methyl-3-pyridinyl]ethanone.
What is the SMILES notation for 2-bromo-1-[6-[4-(4-bromophenoxy)phenyl]-2-methyl-3-pyridinyl]ethanone?
The canonical SMILES for 2-bromo-1-[6-[4-(4-bromophenoxy)phenyl]-2-methyl-3-pyridinyl]ethanone is Cc1nc(-c2ccc(Oc3ccc(Br)cc3)cc2)ccc1C(=O)CBr.
What is the InChIKey of 2-bromo-1-[6-[4-(4-bromophenoxy)phenyl]-2-methyl-3-pyridinyl]ethanone?
The InChIKey is KVYPZYNWEXTKDM-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H15Br2NO2/c1-13-18(20(24)12-21)10-11-19(23-13)14-2-6-16(7-3-14)25-17-8-4-15(22)5-9-17/h2-11H,12H2,1H3.
What are the key properties of 2-bromo-1-[6-[4-(4-bromophenoxy)phenyl]-2-methyl-3-pyridinyl]ethanone?
2-bromo-1-[6-[4-(4-bromophenoxy)phenyl]-2-methyl-3-pyridinyl]ethanone has a molecular weight of 461.15 g/mol, XLogP of 6.19, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-bromo-1-[6-[4-(4-bromophenoxy)phenyl]-2-methyl-3-pyridinyl]ethanone is sourced from PubChem (CID 91871566), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).