ethyl 1-[4-bromo-2-[5-(2,2-difluoro-1,3-benzodioxol-5-yl)-2-methyl-1,3-oxazol-4-yl]phenyl]-2-methylimidazole-4-carboxylate

C24H18BrF2N3O5 — CID 90424212

About ethyl 1-[4-bromo-2-[5-(2,2-difluoro-1,3-benzodioxol-5-yl)-2-methyl-1,3-oxazol-4-yl]phenyl]-2-methylimidazole-4-carboxylate

ethyl 1-[4-bromo-2-[5-(2,2-difluoro-1,3-benzodioxol-5-yl)-2-methyl-1,3-oxazol-4-yl]phenyl]-2-methylimidazole-4-carboxylate (PubChem CID 90424212) has the molecular formula C24H18BrF2N3O5 and a molecular weight of 546.32 g/mol. Its IUPAC name is ethyl 1-[4-bromo-2-[5-(2,2-difluoro-1,3-benzodioxol-5-yl)-2-methyl-1,3-oxazol-4-yl]phenyl]-2-methylimidazole-4-carboxylate.

Molecular Properties

• Compound Name: ethyl 1-[4-bromo-2-[5-(2,2-difluoro-1,3-benzodioxol-5-yl)-2-methyl-1,3-oxazol-4-yl]phenyl]-2-methylimidazole-4-carboxylate
• PubChem CID: 90424212
• Molecular Formula: C24H18BrF2N3O5
• Molecular Weight: 546.32 g/mol
• Exact Mass: 545.04
• IUPAC Name: ethyl 1-[4-bromo-2-[5-(2,2-difluoro-1,3-benzodioxol-5-yl)-2-methyl-1,3-oxazol-4-yl]phenyl]-2-methylimidazole-4-carboxylate
• SMILES: CCOC(=O)c1cn(-c2ccc(Br)cc2-c2nc(C)oc2-c2ccc3c(c2)OC(F)(F)O3)c(C)n1
• InChI: InChI=1S/C24H18BrF2N3O5/c1-4-32-23(31)17-11-30(12(2)28-17)18-7-6-15(25)10-16(18)21-22(33-13(3)29-21)14-5-8-19-20(9-14)35-24(26,27)34-19/h5-11H,4H2,1-3H3
• InChIKey: PXLGKFGVXLWXFV-UHFFFAOYSA-N
• XLogP: 6.07
• TPSA: 88.61 Ų
• H-Bond Acceptors: 8
• Rotatable Bonds: 5
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	546.32
LogP ≤ 5	6.07
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of ethyl 1-[4-bromo-2-[5-(2,2-difluoro-1,3-benzodioxol-5-yl)-2-methyl-1,3-oxazol-4-yl]phenyl]-2-methylimidazole-4-carboxylate?

The IUPAC name of ethyl 1-[4-bromo-2-[5-(2,2-difluoro-1,3-benzodioxol-5-yl)-2-methyl-1,3-oxazol-4-yl]phenyl]-2-methylimidazole-4-carboxylate (CID 90424212) is ethyl 1-[4-bromo-2-[5-(2,2-difluoro-1,3-benzodioxol-5-yl)-2-methyl-1,3-oxazol-4-yl]phenyl]-2-methylimidazole-4-carboxylate.

What is the SMILES notation for ethyl 1-[4-bromo-2-[5-(2,2-difluoro-1,3-benzodioxol-5-yl)-2-methyl-1,3-oxazol-4-yl]phenyl]-2-methylimidazole-4-carboxylate?

The canonical SMILES for ethyl 1-[4-bromo-2-[5-(2,2-difluoro-1,3-benzodioxol-5-yl)-2-methyl-1,3-oxazol-4-yl]phenyl]-2-methylimidazole-4-carboxylate is CCOC(=O)c1cn(-c2ccc(Br)cc2-c2nc(C)oc2-c2ccc3c(c2)OC(F)(F)O3)c(C)n1.

What is the InChIKey of ethyl 1-[4-bromo-2-[5-(2,2-difluoro-1,3-benzodioxol-5-yl)-2-methyl-1,3-oxazol-4-yl]phenyl]-2-methylimidazole-4-carboxylate?

The InChIKey is PXLGKFGVXLWXFV-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H18BrF2N3O5/c1-4-32-23(31)17-11-30(12(2)28-17)18-7-6-15(25)10-16(18)21-22(33-13(3)29-21)14-5-8-19-20(9-14)35-24(26,27)34-19/h5-11H,4H2,1-3H3.

What are the key properties of ethyl 1-[4-bromo-2-[5-(2,2-difluoro-1,3-benzodioxol-5-yl)-2-methyl-1,3-oxazol-4-yl]phenyl]-2-methylimidazole-4-carboxylate?

ethyl 1-[4-bromo-2-[5-(2,2-difluoro-1,3-benzodioxol-5-yl)-2-methyl-1,3-oxazol-4-yl]phenyl]-2-methylimidazole-4-carboxylate has a molecular weight of 546.32 g/mol, XLogP of 6.07, 5 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for ethyl 1-[4-bromo-2-[5-(2,2-difluoro-1,3-benzodioxol-5-yl)-2-methyl-1,3-oxazol-4-yl]phenyl]-2-methylimidazole-4-carboxylate is sourced from PubChem (CID 90424212), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).