2-[1-[4-bromo-2-[5-(2,2-difluoro-1,3-benzodioxol-5-yl)-2-methyl-1,3-oxazol-4-yl]phenyl]-2-methylimidazol-4-yl]propan-2-ol

C24H20BrF2N3O4 — CID 90447516

About 2-[1-[4-bromo-2-[5-(2,2-difluoro-1,3-benzodioxol-5-yl)-2-methyl-1,3-oxazol-4-yl]phenyl]-2-methylimidazol-4-yl]propan-2-ol

2-[1-[4-bromo-2-[5-(2,2-difluoro-1,3-benzodioxol-5-yl)-2-methyl-1,3-oxazol-4-yl]phenyl]-2-methylimidazol-4-yl]propan-2-ol (PubChem CID 90447516) has the molecular formula C24H20BrF2N3O4 and a molecular weight of 532.34 g/mol. Its IUPAC name is 2-[1-[4-bromo-2-[5-(2,2-difluoro-1,3-benzodioxol-5-yl)-2-methyl-1,3-oxazol-4-yl]phenyl]-2-methylimidazol-4-yl]propan-2-ol.

Molecular Properties

• Compound Name: 2-[1-[4-bromo-2-[5-(2,2-difluoro-1,3-benzodioxol-5-yl)-2-methyl-1,3-oxazol-4-yl]phenyl]-2-methylimidazol-4-yl]propan-2-ol
• PubChem CID: 90447516
• Molecular Formula: C24H20BrF2N3O4
• Molecular Weight: 532.34 g/mol
• Exact Mass: 531.06
• IUPAC Name: 2-[1-[4-bromo-2-[5-(2,2-difluoro-1,3-benzodioxol-5-yl)-2-methyl-1,3-oxazol-4-yl]phenyl]-2-methylimidazol-4-yl]propan-2-ol
• SMILES: Cc1nc(-c2cc(Br)ccc2-n2cc(C(C)(C)O)nc2C)c(-c2ccc3c(c2)OC(F)(F)O3)o1
• InChI: InChI=1S/C24H20BrF2N3O4/c1-12-28-20(23(3,4)31)11-30(12)17-7-6-15(25)10-16(17)21-22(32-13(2)29-21)14-5-8-18-19(9-14)34-24(26,27)33-18/h5-11,31H,1-4H3
• InChIKey: YLXJLYIHXYOSSM-UHFFFAOYSA-N
• XLogP: 6.12
• TPSA: 82.54 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 4
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	532.34
LogP ≤ 5	6.12
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

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

The IUPAC name of 2-[1-[4-bromo-2-[5-(2,2-difluoro-1,3-benzodioxol-5-yl)-2-methyl-1,3-oxazol-4-yl]phenyl]-2-methylimidazol-4-yl]propan-2-ol (CID 90447516) is 2-[1-[4-bromo-2-[5-(2,2-difluoro-1,3-benzodioxol-5-yl)-2-methyl-1,3-oxazol-4-yl]phenyl]-2-methylimidazol-4-yl]propan-2-ol.

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

The canonical SMILES for 2-[1-[4-bromo-2-[5-(2,2-difluoro-1,3-benzodioxol-5-yl)-2-methyl-1,3-oxazol-4-yl]phenyl]-2-methylimidazol-4-yl]propan-2-ol is Cc1nc(-c2cc(Br)ccc2-n2cc(C(C)(C)O)nc2C)c(-c2ccc3c(c2)OC(F)(F)O3)o1.

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

The InChIKey is YLXJLYIHXYOSSM-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H20BrF2N3O4/c1-12-28-20(23(3,4)31)11-30(12)17-7-6-15(25)10-16(17)21-22(32-13(2)29-21)14-5-8-18-19(9-14)34-24(26,27)33-18/h5-11,31H,1-4H3.

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

2-[1-[4-bromo-2-[5-(2,2-difluoro-1,3-benzodioxol-5-yl)-2-methyl-1,3-oxazol-4-yl]phenyl]-2-methylimidazol-4-yl]propan-2-ol has a molecular weight of 532.34 g/mol, XLogP of 6.12, 4 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[1-[4-bromo-2-[5-(2,2-difluoro-1,3-benzodioxol-5-yl)-2-methyl-1,3-oxazol-4-yl]phenyl]-2-methylimidazol-4-yl]propan-2-ol is sourced from PubChem (CID 90447516), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).