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

C22H14BrF2N3O4 — CID 90447279

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

1-[4-bromo-2-[5-(2,2-difluoro-1,3-benzodioxol-5-yl)-2-methyl-1,3-oxazol-4-yl]phenyl]-2-methylimidazole-4-carbaldehyde (PubChem CID 90447279) has the molecular formula C22H14BrF2N3O4 and a molecular weight of 502.27 g/mol. Its IUPAC name is 1-[4-bromo-2-[5-(2,2-difluoro-1,3-benzodioxol-5-yl)-2-methyl-1,3-oxazol-4-yl]phenyl]-2-methylimidazole-4-carbaldehyde.

Molecular Properties

• Compound Name: 1-[4-bromo-2-[5-(2,2-difluoro-1,3-benzodioxol-5-yl)-2-methyl-1,3-oxazol-4-yl]phenyl]-2-methylimidazole-4-carbaldehyde
• PubChem CID: 90447279
• Molecular Formula: C22H14BrF2N3O4
• Molecular Weight: 502.27 g/mol
• Exact Mass: 501.01
• IUPAC Name: 1-[4-bromo-2-[5-(2,2-difluoro-1,3-benzodioxol-5-yl)-2-methyl-1,3-oxazol-4-yl]phenyl]-2-methylimidazole-4-carbaldehyde
• SMILES: Cc1nc(-c2cc(Br)ccc2-n2cc(C=O)nc2C)c(-c2ccc3c(c2)OC(F)(F)O3)o1
• InChI: InChI=1S/C22H14BrF2N3O4/c1-11-26-15(10-29)9-28(11)17-5-4-14(23)8-16(17)20-21(30-12(2)27-20)13-3-6-18-19(7-13)32-22(24,25)31-18/h3-10H,1-2H3
• InChIKey: LMTPCVDYSONRKT-UHFFFAOYSA-N
• XLogP: 5.71
• TPSA: 79.38 Ų
• H-Bond Acceptors: 7
• Rotatable Bonds: 4
• Heavy Atoms: 32
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	502.27
LogP ≤ 5	5.71
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'aldehyde', 'substructure': 'N/A'}

Frequently Asked Questions

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

The IUPAC name of 1-[4-bromo-2-[5-(2,2-difluoro-1,3-benzodioxol-5-yl)-2-methyl-1,3-oxazol-4-yl]phenyl]-2-methylimidazole-4-carbaldehyde (CID 90447279) is 1-[4-bromo-2-[5-(2,2-difluoro-1,3-benzodioxol-5-yl)-2-methyl-1,3-oxazol-4-yl]phenyl]-2-methylimidazole-4-carbaldehyde.

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

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

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

The InChIKey is LMTPCVDYSONRKT-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H14BrF2N3O4/c1-11-26-15(10-29)9-28(11)17-5-4-14(23)8-16(17)20-21(30-12(2)27-20)13-3-6-18-19(7-13)32-22(24,25)31-18/h3-10H,1-2H3.

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

1-[4-bromo-2-[5-(2,2-difluoro-1,3-benzodioxol-5-yl)-2-methyl-1,3-oxazol-4-yl]phenyl]-2-methylimidazole-4-carbaldehyde has a molecular weight of 502.27 g/mol, XLogP of 5.71, 4 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[4-bromo-2-[5-(2,2-difluoro-1,3-benzodioxol-5-yl)-2-methyl-1,3-oxazol-4-yl]phenyl]-2-methylimidazole-4-carbaldehyde is sourced from PubChem (CID 90447279), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).