[2-(4-ethylphenyl)-2-oxoethyl] 5-bromopyridine-3-carboxylate

C16H14BrNO3 — CID 2458500

IUPAC[2-(4-ethylphenyl)-2-oxoethyl] 5-bromopyridine-3-carboxylate
SMILESCCc1ccc(C(=O)COC(=O)c2cncc(Br)c2)cc1
InChIInChI=1S/C16H14BrNO3/c1-2-11-3-5-12(6-4-11)15(19)10-21-16(20)13-7-14(17)9-18-8-13/h3-9H,2,10H2,1H3
InChIKeyWUZBNHDMQKLNIR-UHFFFAOYSA-N
MW348.20 g/mol
LogP3.45
Rot. Bonds5

About [2-(4-ethylphenyl)-2-oxoethyl] 5-bromopyridine-3-carboxylate

[2-(4-ethylphenyl)-2-oxoethyl] 5-bromopyridine-3-carboxylate (PubChem CID 2458500) has the molecular formula C16H14BrNO3 and a molecular weight of 348.20 g/mol. Its IUPAC name is [2-(4-ethylphenyl)-2-oxoethyl] 5-bromopyridine-3-carboxylate.

Molecular Properties

Compound Name[2-(4-ethylphenyl)-2-oxoethyl] 5-bromopyridine-3-carboxylate
PubChem CID2458500
Molecular FormulaC16H14BrNO3
Molecular Weight348.20 g/mol
Exact Mass347.02
IUPAC Name[2-(4-ethylphenyl)-2-oxoethyl] 5-bromopyridine-3-carboxylate
SMILESCCc1ccc(C(=O)COC(=O)c2cncc(Br)c2)cc1
InChIInChI=1S/C16H14BrNO3/c1-2-11-3-5-12(6-4-11)15(19)10-21-16(20)13-7-14(17)9-18-8-13/h3-9H,2,10H2,1H3
InChIKeyWUZBNHDMQKLNIR-UHFFFAOYSA-N
XLogP3.45
TPSA56.26 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500348.20
LogP ≤ 53.45
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of [2-(4-ethylphenyl)-2-oxoethyl] 5-bromopyridine-3-carboxylate?
The IUPAC name of [2-(4-ethylphenyl)-2-oxoethyl] 5-bromopyridine-3-carboxylate (CID 2458500) is [2-(4-ethylphenyl)-2-oxoethyl] 5-bromopyridine-3-carboxylate.
What is the SMILES notation for [2-(4-ethylphenyl)-2-oxoethyl] 5-bromopyridine-3-carboxylate?
The canonical SMILES for [2-(4-ethylphenyl)-2-oxoethyl] 5-bromopyridine-3-carboxylate is CCc1ccc(C(=O)COC(=O)c2cncc(Br)c2)cc1.
What is the InChIKey of [2-(4-ethylphenyl)-2-oxoethyl] 5-bromopyridine-3-carboxylate?
The InChIKey is WUZBNHDMQKLNIR-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H14BrNO3/c1-2-11-3-5-12(6-4-11)15(19)10-21-16(20)13-7-14(17)9-18-8-13/h3-9H,2,10H2,1H3.
What are the key properties of [2-(4-ethylphenyl)-2-oxoethyl] 5-bromopyridine-3-carboxylate?
[2-(4-ethylphenyl)-2-oxoethyl] 5-bromopyridine-3-carboxylate has a molecular weight of 348.20 g/mol, XLogP of 3.45, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(4-ethylphenyl)-2-oxoethyl] 5-bromopyridine-3-carboxylate is sourced from PubChem (CID 2458500), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).