1-[5-bromo-2-[(1S)-1-phenylethoxy]phenyl]-2-pyridin-3-ylethanone

C21H18BrNO2 — CID 159209384

IUPAC1-[5-bromo-2-[(1S)-1-phenylethoxy]phenyl]-2-pyridin-3-ylethanone
SMILESC[C@H](Oc1ccc(Br)cc1C(=O)Cc1cccnc1)c1ccccc1
InChIInChI=1S/C21H18BrNO2/c1-15(17-7-3-2-4-8-17)25-21-10-9-18(22)13-19(21)20(24)12-16-6-5-11-23-14-16/h2-11,13-15H,12H2,1H3/t15-/m0/s1
InChIKeyKQHJHNMGAMNPMJ-HNNXBMFYSA-N
MW396.28 g/mol
LogP5.41
Rot. Bonds6

About 1-[5-bromo-2-[(1S)-1-phenylethoxy]phenyl]-2-pyridin-3-ylethanone

1-[5-bromo-2-[(1S)-1-phenylethoxy]phenyl]-2-pyridin-3-ylethanone (PubChem CID 159209384) has the molecular formula C21H18BrNO2 and a molecular weight of 396.28 g/mol. Its IUPAC name is 1-[5-bromo-2-[(1S)-1-phenylethoxy]phenyl]-2-pyridin-3-ylethanone.

Molecular Properties

Compound Name1-[5-bromo-2-[(1S)-1-phenylethoxy]phenyl]-2-pyridin-3-ylethanone
PubChem CID159209384
Molecular FormulaC21H18BrNO2
Molecular Weight396.28 g/mol
Exact Mass395.05
IUPAC Name1-[5-bromo-2-[(1S)-1-phenylethoxy]phenyl]-2-pyridin-3-ylethanone
SMILESC[C@H](Oc1ccc(Br)cc1C(=O)Cc1cccnc1)c1ccccc1
InChIInChI=1S/C21H18BrNO2/c1-15(17-7-3-2-4-8-17)25-21-10-9-18(22)13-19(21)20(24)12-16-6-5-11-23-14-16/h2-11,13-15H,12H2,1H3/t15-/m0/s1
InChIKeyKQHJHNMGAMNPMJ-HNNXBMFYSA-N
XLogP5.41
TPSA39.19 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms25
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500396.28
LogP ≤ 55.41
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

1-(5-bromo-2-methylphenyl)-2-pyridin-3-ylethanone
CID 115799150
1-(4-bromo-2-methylphenyl)-2-pyridin-3-ylethanone
CID 115799222
5-bromo-N'-hydroxy-2-(1-phenylethoxy)benzenecarboximidamide
CID 114892713
1-[5-bromo-2-(pyridin-3-ylmethoxy)phenyl]ethanol
CID 62380101
[(1S)-1-phenylethyl] 3-pyridin-3-ylpropanoate
CID 101402334
5-bromo-2-hydroxy-N-(1-pyridin-3-ylethyl)benzamide
CID 103604669
1-(2-propoxyphenyl)-2-pyridin-3-ylethanone
CID 113438197
1-(5-bromo-2-phenylmethoxyphenyl)-2-pyridin-2-ylethanone
CID 158421161
1-(5-bromo-2-phenylmethoxyphenyl)-2-(3-ethylphenyl)ethanone
CID 161238238
1-(2-bromo-5-fluorophenyl)-2-pyridin-3-ylethanone
CID 115799145
pyridin-3-ylmethyl 5-bromo-2-fluorobenzoate
CID 78781804
1-(2-propan-2-yloxyphenyl)-3-pyridin-3-ylpropan-1-one
CID 105119933

Frequently Asked Questions

What is the IUPAC name of 1-[5-bromo-2-[(1S)-1-phenylethoxy]phenyl]-2-pyridin-3-ylethanone?
The IUPAC name of 1-[5-bromo-2-[(1S)-1-phenylethoxy]phenyl]-2-pyridin-3-ylethanone (CID 159209384) is 1-[5-bromo-2-[(1S)-1-phenylethoxy]phenyl]-2-pyridin-3-ylethanone.
What is the SMILES notation for 1-[5-bromo-2-[(1S)-1-phenylethoxy]phenyl]-2-pyridin-3-ylethanone?
The canonical SMILES for 1-[5-bromo-2-[(1S)-1-phenylethoxy]phenyl]-2-pyridin-3-ylethanone is C[C@H](Oc1ccc(Br)cc1C(=O)Cc1cccnc1)c1ccccc1.
What is the InChIKey of 1-[5-bromo-2-[(1S)-1-phenylethoxy]phenyl]-2-pyridin-3-ylethanone?
The InChIKey is KQHJHNMGAMNPMJ-HNNXBMFYSA-N. The full InChI is InChI=1S/C21H18BrNO2/c1-15(17-7-3-2-4-8-17)25-21-10-9-18(22)13-19(21)20(24)12-16-6-5-11-23-14-16/h2-11,13-15H,12H2,1H3/t15-/m0/s1.
What are the key properties of 1-[5-bromo-2-[(1S)-1-phenylethoxy]phenyl]-2-pyridin-3-ylethanone?
1-[5-bromo-2-[(1S)-1-phenylethoxy]phenyl]-2-pyridin-3-ylethanone has a molecular weight of 396.28 g/mol, XLogP of 5.41, 6 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[5-bromo-2-[(1S)-1-phenylethoxy]phenyl]-2-pyridin-3-ylethanone is sourced from PubChem (CID 159209384), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).