(2S)-2-bromo-1-(3,4-dimethoxyphenyl)-2-pyridin-4-ylethanone

C15H14BrNO3 — CID 99647138

IUPAC(2S)-2-bromo-1-(3,4-dimethoxyphenyl)-2-pyridin-4-ylethanone
SMILESCOc1ccc(C(=O)[C@@H](Br)c2ccncc2)cc1OC
InChIInChI=1S/C15H14BrNO3/c1-19-12-4-3-11(9-13(12)20-2)15(18)14(16)10-5-7-17-8-6-10/h3-9,14H,1-2H3/t14-/m0/s1
InChIKeyAIKSMJLTVMUCAS-AWEZNQCLSA-N
MW336.19 g/mol
LogP3.42
Rot. Bonds5

About (2S)-2-bromo-1-(3,4-dimethoxyphenyl)-2-pyridin-4-ylethanone

(2S)-2-bromo-1-(3,4-dimethoxyphenyl)-2-pyridin-4-ylethanone (PubChem CID 99647138) has the molecular formula C15H14BrNO3 and a molecular weight of 336.19 g/mol. Its IUPAC name is (2S)-2-bromo-1-(3,4-dimethoxyphenyl)-2-pyridin-4-ylethanone.

Molecular Properties

Compound Name(2S)-2-bromo-1-(3,4-dimethoxyphenyl)-2-pyridin-4-ylethanone
PubChem CID99647138
Molecular FormulaC15H14BrNO3
Molecular Weight336.19 g/mol
Exact Mass335.02
IUPAC Name(2S)-2-bromo-1-(3,4-dimethoxyphenyl)-2-pyridin-4-ylethanone
SMILESCOc1ccc(C(=O)[C@@H](Br)c2ccncc2)cc1OC
InChIInChI=1S/C15H14BrNO3/c1-19-12-4-3-11(9-13(12)20-2)15(18)14(16)10-5-7-17-8-6-10/h3-9,14H,1-2H3/t14-/m0/s1
InChIKeyAIKSMJLTVMUCAS-AWEZNQCLSA-N
XLogP3.42
TPSA48.42 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500336.19
LogP ≤ 53.42
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

(2S)-2-bromo-1-(3-methoxyphenyl)-2-pyridin-4-ylethanone
CID 99640942
2-bromo-1-(3,4-dimethoxyphenyl)-2-methoxyethanone
CID 19388505
2-bromo-1-(3,4-dimethoxyphenyl)-2-fluoroethanone
CID 57154420
(2R)-2-bromo-1-(3,5-dimethylphenyl)-2-pyridin-4-ylethanone
CID 98749698
2-bromo-2-(4-methoxyphenyl)-1-pyridin-4-ylethanone;hydrobromide
CID 18510988
(2R)-2-bromo-1-(3-fluoro-4-methoxyphenyl)-2-phenylethanone
CID 914585
1-(3,4-dimethoxyphenyl)-2-methylpropan-1-one
CID 26422
2,3-dibromo-1-(3,4-dimethoxyphenyl)-3-(4-methoxyphenyl)propan-1-one
CID 3903581
2-bromo-1-(3,4-dimethoxyphenyl)pentan-1-one
CID 11514957
[[amino(pyridin-4-yl)methylidene]amino] 3,4-dimethoxybenzoate
CID 3146337
4-(3,4-dimethoxyphenyl)-4-oxo-N-[(1R)-1-pyridin-4-ylethyl]butanamide
CID 34758807
3-(3-methoxy-4-methylphenyl)-3-oxo-2-pyridin-4-ylpropanenitrile
CID 80525107

Frequently Asked Questions

What is the IUPAC name of (2S)-2-bromo-1-(3,4-dimethoxyphenyl)-2-pyridin-4-ylethanone?
The IUPAC name of (2S)-2-bromo-1-(3,4-dimethoxyphenyl)-2-pyridin-4-ylethanone (CID 99647138) is (2S)-2-bromo-1-(3,4-dimethoxyphenyl)-2-pyridin-4-ylethanone.
What is the SMILES notation for (2S)-2-bromo-1-(3,4-dimethoxyphenyl)-2-pyridin-4-ylethanone?
The canonical SMILES for (2S)-2-bromo-1-(3,4-dimethoxyphenyl)-2-pyridin-4-ylethanone is COc1ccc(C(=O)[C@@H](Br)c2ccncc2)cc1OC.
What is the InChIKey of (2S)-2-bromo-1-(3,4-dimethoxyphenyl)-2-pyridin-4-ylethanone?
The InChIKey is AIKSMJLTVMUCAS-AWEZNQCLSA-N. The full InChI is InChI=1S/C15H14BrNO3/c1-19-12-4-3-11(9-13(12)20-2)15(18)14(16)10-5-7-17-8-6-10/h3-9,14H,1-2H3/t14-/m0/s1.
What are the key properties of (2S)-2-bromo-1-(3,4-dimethoxyphenyl)-2-pyridin-4-ylethanone?
(2S)-2-bromo-1-(3,4-dimethoxyphenyl)-2-pyridin-4-ylethanone has a molecular weight of 336.19 g/mol, XLogP of 3.42, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-bromo-1-(3,4-dimethoxyphenyl)-2-pyridin-4-ylethanone is sourced from PubChem (CID 99647138), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).