[3-[3-(5-bromo-2-pyridinyl)-4,5-dihydro-1,2-oxazol-5-yl]-2-methylpropyl] 2-naphthalen-2-ylacetate

C24H23BrN2O3 — CID 174486640

IUPAC[3-[3-(5-bromo-2-pyridinyl)-4,5-dihydro-1,2-oxazol-5-yl]-2-methylpropyl] 2-naphthalen-2-ylacetate
SMILESCC(COC(=O)Cc1ccc2ccccc2c1)CC1CC(c2ccc(Br)cn2)=NO1
InChIInChI=1S/C24H23BrN2O3/c1-16(10-21-13-23(27-30-21)22-9-8-20(25)14-26-22)15-29-24(28)12-17-6-7-18-4-2-3-5-19(18)11-17/h2-9,11,14,16,21H,10,12-13,15H2,1H3
InChIKeyNLUMTONOBQPQSS-UHFFFAOYSA-N
MW467.36 g/mol
LogP5.30
Rot. Bonds7

About [3-[3-(5-bromo-2-pyridinyl)-4,5-dihydro-1,2-oxazol-5-yl]-2-methylpropyl] 2-naphthalen-2-ylacetate

[3-[3-(5-bromo-2-pyridinyl)-4,5-dihydro-1,2-oxazol-5-yl]-2-methylpropyl] 2-naphthalen-2-ylacetate (PubChem CID 174486640) has the molecular formula C24H23BrN2O3 and a molecular weight of 467.36 g/mol. Its IUPAC name is [3-[3-(5-bromo-2-pyridinyl)-4,5-dihydro-1,2-oxazol-5-yl]-2-methylpropyl] 2-naphthalen-2-ylacetate.

Molecular Properties

Compound Name[3-[3-(5-bromo-2-pyridinyl)-4,5-dihydro-1,2-oxazol-5-yl]-2-methylpropyl] 2-naphthalen-2-ylacetate
PubChem CID174486640
Molecular FormulaC24H23BrN2O3
Molecular Weight467.36 g/mol
Exact Mass466.09
IUPAC Name[3-[3-(5-bromo-2-pyridinyl)-4,5-dihydro-1,2-oxazol-5-yl]-2-methylpropyl] 2-naphthalen-2-ylacetate
SMILESCC(COC(=O)Cc1ccc2ccccc2c1)CC1CC(c2ccc(Br)cn2)=NO1
InChIInChI=1S/C24H23BrN2O3/c1-16(10-21-13-23(27-30-21)22-9-8-20(25)14-26-22)15-29-24(28)12-17-6-7-18-4-2-3-5-19(18)11-17/h2-9,11,14,16,21H,10,12-13,15H2,1H3
InChIKeyNLUMTONOBQPQSS-UHFFFAOYSA-N
XLogP5.30
TPSA60.78 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500467.36
LogP ≤ 55.30
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of [3-[3-(5-bromo-2-pyridinyl)-4,5-dihydro-1,2-oxazol-5-yl]-2-methylpropyl] 2-naphthalen-2-ylacetate?
The IUPAC name of [3-[3-(5-bromo-2-pyridinyl)-4,5-dihydro-1,2-oxazol-5-yl]-2-methylpropyl] 2-naphthalen-2-ylacetate (CID 174486640) is [3-[3-(5-bromo-2-pyridinyl)-4,5-dihydro-1,2-oxazol-5-yl]-2-methylpropyl] 2-naphthalen-2-ylacetate.
What is the SMILES notation for [3-[3-(5-bromo-2-pyridinyl)-4,5-dihydro-1,2-oxazol-5-yl]-2-methylpropyl] 2-naphthalen-2-ylacetate?
The canonical SMILES for [3-[3-(5-bromo-2-pyridinyl)-4,5-dihydro-1,2-oxazol-5-yl]-2-methylpropyl] 2-naphthalen-2-ylacetate is CC(COC(=O)Cc1ccc2ccccc2c1)CC1CC(c2ccc(Br)cn2)=NO1.
What is the InChIKey of [3-[3-(5-bromo-2-pyridinyl)-4,5-dihydro-1,2-oxazol-5-yl]-2-methylpropyl] 2-naphthalen-2-ylacetate?
The InChIKey is NLUMTONOBQPQSS-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H23BrN2O3/c1-16(10-21-13-23(27-30-21)22-9-8-20(25)14-26-22)15-29-24(28)12-17-6-7-18-4-2-3-5-19(18)11-17/h2-9,11,14,16,21H,10,12-13,15H2,1H3.
What are the key properties of [3-[3-(5-bromo-2-pyridinyl)-4,5-dihydro-1,2-oxazol-5-yl]-2-methylpropyl] 2-naphthalen-2-ylacetate?
[3-[3-(5-bromo-2-pyridinyl)-4,5-dihydro-1,2-oxazol-5-yl]-2-methylpropyl] 2-naphthalen-2-ylacetate has a molecular weight of 467.36 g/mol, XLogP of 5.30, 7 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [3-[3-(5-bromo-2-pyridinyl)-4,5-dihydro-1,2-oxazol-5-yl]-2-methylpropyl] 2-naphthalen-2-ylacetate is sourced from PubChem (CID 174486640), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).