4-benzyl-2-(1-benzylpyrrol-2-yl)-4,5-dihydro-1,3-oxazole

C21H20N2O — CID 20852997

IUPAC4-benzyl-2-(1-benzylpyrrol-2-yl)-4,5-dihydro-1,3-oxazole
SMILESc1ccc(CC2COC(c3cccn3Cc3ccccc3)=N2)cc1
InChIInChI=1S/C21H20N2O/c1-3-8-17(9-4-1)14-19-16-24-21(22-19)20-12-7-13-23(20)15-18-10-5-2-6-11-18/h1-13,19H,14-16H2
InChIKeyGPOIBLINSWMZRT-UHFFFAOYSA-N
MW316.40 g/mol
LogP3.92
Rot. Bonds5

About 4-benzyl-2-(1-benzylpyrrol-2-yl)-4,5-dihydro-1,3-oxazole

4-benzyl-2-(1-benzylpyrrol-2-yl)-4,5-dihydro-1,3-oxazole (PubChem CID 20852997) has the molecular formula C21H20N2O and a molecular weight of 316.40 g/mol. Its IUPAC name is 4-benzyl-2-(1-benzylpyrrol-2-yl)-4,5-dihydro-1,3-oxazole.

Molecular Properties

Compound Name4-benzyl-2-(1-benzylpyrrol-2-yl)-4,5-dihydro-1,3-oxazole
PubChem CID20852997
Molecular FormulaC21H20N2O
Molecular Weight316.40 g/mol
Exact Mass316.16
IUPAC Name4-benzyl-2-(1-benzylpyrrol-2-yl)-4,5-dihydro-1,3-oxazole
SMILESc1ccc(CC2COC(c3cccn3Cc3ccccc3)=N2)cc1
InChIInChI=1S/C21H20N2O/c1-3-8-17(9-4-1)14-19-16-24-21(22-19)20-12-7-13-23(20)15-18-10-5-2-6-11-18/h1-13,19H,14-16H2
InChIKeyGPOIBLINSWMZRT-UHFFFAOYSA-N
XLogP3.92
TPSA26.52 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500316.40
LogP ≤ 53.92
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 4-benzyl-2-(1-benzylpyrrol-2-yl)-4,5-dihydro-1,3-oxazole?
The IUPAC name of 4-benzyl-2-(1-benzylpyrrol-2-yl)-4,5-dihydro-1,3-oxazole (CID 20852997) is 4-benzyl-2-(1-benzylpyrrol-2-yl)-4,5-dihydro-1,3-oxazole.
What is the SMILES notation for 4-benzyl-2-(1-benzylpyrrol-2-yl)-4,5-dihydro-1,3-oxazole?
The canonical SMILES for 4-benzyl-2-(1-benzylpyrrol-2-yl)-4,5-dihydro-1,3-oxazole is c1ccc(CC2COC(c3cccn3Cc3ccccc3)=N2)cc1.
What is the InChIKey of 4-benzyl-2-(1-benzylpyrrol-2-yl)-4,5-dihydro-1,3-oxazole?
The InChIKey is GPOIBLINSWMZRT-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H20N2O/c1-3-8-17(9-4-1)14-19-16-24-21(22-19)20-12-7-13-23(20)15-18-10-5-2-6-11-18/h1-13,19H,14-16H2.
What are the key properties of 4-benzyl-2-(1-benzylpyrrol-2-yl)-4,5-dihydro-1,3-oxazole?
4-benzyl-2-(1-benzylpyrrol-2-yl)-4,5-dihydro-1,3-oxazole has a molecular weight of 316.40 g/mol, XLogP of 3.92, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-benzyl-2-(1-benzylpyrrol-2-yl)-4,5-dihydro-1,3-oxazole is sourced from PubChem (CID 20852997), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).