[1-(4-bromophenyl)-1-oxopropan-2-yl] 2-ethoxypyridine-3-carboxylate

C17H16BrNO4 — CID 16524364

IUPAC[1-(4-bromophenyl)-1-oxopropan-2-yl] 2-ethoxypyridine-3-carboxylate
SMILESCCOc1ncccc1C(=O)OC(C)C(=O)c1ccc(Br)cc1
InChIInChI=1S/C17H16BrNO4/c1-3-22-16-14(5-4-10-19-16)17(21)23-11(2)15(20)12-6-8-13(18)9-7-12/h4-11H,3H2,1-2H3
InChIKeyHSXPKZYNZCVVCW-UHFFFAOYSA-N
MW378.22 g/mol
LogP3.67
Rot. Bonds6

About [1-(4-bromophenyl)-1-oxopropan-2-yl] 2-ethoxypyridine-3-carboxylate

[1-(4-bromophenyl)-1-oxopropan-2-yl] 2-ethoxypyridine-3-carboxylate (PubChem CID 16524364) has the molecular formula C17H16BrNO4 and a molecular weight of 378.22 g/mol. Its IUPAC name is [1-(4-bromophenyl)-1-oxopropan-2-yl] 2-ethoxypyridine-3-carboxylate.

Molecular Properties

Compound Name[1-(4-bromophenyl)-1-oxopropan-2-yl] 2-ethoxypyridine-3-carboxylate
PubChem CID16524364
Molecular FormulaC17H16BrNO4
Molecular Weight378.22 g/mol
Exact Mass377.03
IUPAC Name[1-(4-bromophenyl)-1-oxopropan-2-yl] 2-ethoxypyridine-3-carboxylate
SMILESCCOc1ncccc1C(=O)OC(C)C(=O)c1ccc(Br)cc1
InChIInChI=1S/C17H16BrNO4/c1-3-22-16-14(5-4-10-19-16)17(21)23-11(2)15(20)12-6-8-13(18)9-7-12/h4-11H,3H2,1-2H3
InChIKeyHSXPKZYNZCVVCW-UHFFFAOYSA-N
XLogP3.67
TPSA65.49 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500378.22
LogP ≤ 53.67
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

[(2R)-1-[4-(methanesulfonamido)phenyl]-1-oxopropan-2-yl] 2-ethoxypyridine-3-carboxylate
CID 31531619
[1-(cyclopropylamino)-1-oxopropan-2-yl] 2-ethoxypyridine-3-carboxylate
CID 47003953
[(2R)-1-(4-chloroanilino)-1-oxopropan-2-yl] 2-ethoxypyridine-3-carboxylate
CID 2497861
[1-(4-ethylphenyl)-1-oxopropan-2-yl] 2-(difluoromethylsulfanyl)pyridine-3-carboxylate
CID 55377651
[(2S)-1-(2,3-dichloroanilino)-1-oxopropan-2-yl] 2-ethoxypyridine-3-carboxylate
CID 2495102
[(2S)-1-[4-(dimethylamino)anilino]-1-oxopropan-2-yl] 2-ethoxypyridine-3-carboxylate
CID 2497854
[(2S)-1-(3-chloroanilino)-1-oxopropan-2-yl] 2-ethoxypyridine-3-carboxylate
CID 2497669
[(2S)-1-[(5-methyl-1,2-oxazol-3-yl)amino]-1-oxopropan-2-yl] 2-ethoxypyridine-3-carboxylate
CID 41013621
[(2S)-1-(4-bromophenyl)-1-oxopropan-2-yl] 6-chloropyridine-3-carboxylate
CID 8017584
[(2R)-1-(4-bromophenyl)-1-oxopropan-2-yl] 2,5-dimethoxybenzoate
CID 7561181
[(2S)-1-(4-bromophenyl)-1-oxopropan-2-yl] 2-methyl-3-nitrobenzoate
CID 7382315
[(2S)-1-(4-chlorophenyl)-1-oxopropan-2-yl] 4-bromobenzoate
CID 7889661

Frequently Asked Questions

What is the IUPAC name of [1-(4-bromophenyl)-1-oxopropan-2-yl] 2-ethoxypyridine-3-carboxylate?
The IUPAC name of [1-(4-bromophenyl)-1-oxopropan-2-yl] 2-ethoxypyridine-3-carboxylate (CID 16524364) is [1-(4-bromophenyl)-1-oxopropan-2-yl] 2-ethoxypyridine-3-carboxylate.
What is the SMILES notation for [1-(4-bromophenyl)-1-oxopropan-2-yl] 2-ethoxypyridine-3-carboxylate?
The canonical SMILES for [1-(4-bromophenyl)-1-oxopropan-2-yl] 2-ethoxypyridine-3-carboxylate is CCOc1ncccc1C(=O)OC(C)C(=O)c1ccc(Br)cc1.
What is the InChIKey of [1-(4-bromophenyl)-1-oxopropan-2-yl] 2-ethoxypyridine-3-carboxylate?
The InChIKey is HSXPKZYNZCVVCW-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H16BrNO4/c1-3-22-16-14(5-4-10-19-16)17(21)23-11(2)15(20)12-6-8-13(18)9-7-12/h4-11H,3H2,1-2H3.
What are the key properties of [1-(4-bromophenyl)-1-oxopropan-2-yl] 2-ethoxypyridine-3-carboxylate?
[1-(4-bromophenyl)-1-oxopropan-2-yl] 2-ethoxypyridine-3-carboxylate has a molecular weight of 378.22 g/mol, XLogP of 3.67, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [1-(4-bromophenyl)-1-oxopropan-2-yl] 2-ethoxypyridine-3-carboxylate is sourced from PubChem (CID 16524364), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).