1-(1,3-benzodioxol-5-yl)-3-[4-[4-(2,4-dimethylphenyl)-1,3-oxazol-2-yl]phenyl]urea

C25H21N3O4 — CID 46392869

About 1-(1,3-benzodioxol-5-yl)-3-[4-[4-(2,4-dimethylphenyl)-1,3-oxazol-2-yl]phenyl]urea

1-(1,3-benzodioxol-5-yl)-3-[4-[4-(2,4-dimethylphenyl)-1,3-oxazol-2-yl]phenyl]urea (PubChem CID 46392869) has the molecular formula C25H21N3O4 and a molecular weight of 427.46 g/mol. Its IUPAC name is 1-(1,3-benzodioxol-5-yl)-3-[4-[4-(2,4-dimethylphenyl)-1,3-oxazol-2-yl]phenyl]urea.

Molecular Properties

• Compound Name: 1-(1,3-benzodioxol-5-yl)-3-[4-[4-(2,4-dimethylphenyl)-1,3-oxazol-2-yl]phenyl]urea
• PubChem CID: 46392869
• Molecular Formula: C25H21N3O4
• Molecular Weight: 427.46 g/mol
• Exact Mass: 427.15
• IUPAC Name: 1-(1,3-benzodioxol-5-yl)-3-[4-[4-(2,4-dimethylphenyl)-1,3-oxazol-2-yl]phenyl]urea
• SMILES: Cc1ccc(-c2coc(-c3ccc(NC(=O)Nc4ccc5c(c4)OCO5)cc3)n2)c(C)c1
• InChI: InChI=1S/C25H21N3O4/c1-15-3-9-20(16(2)11-15)21-13-30-24(28-21)17-4-6-18(7-5-17)26-25(29)27-19-8-10-22-23(12-19)32-14-31-22/h3-13H,14H2,1-2H3,(H2,26,27,29)
• InChIKey: YLPXFBYZEPTRGX-UHFFFAOYSA-N
• XLogP: 6.00
• TPSA: 85.62 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 5
• Rotatable Bonds: 4
• Heavy Atoms: 32
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	427.46
LogP ≤ 5	6.00
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

What is the IUPAC name of 1-(1,3-benzodioxol-5-yl)-3-[4-[4-(2,4-dimethylphenyl)-1,3-oxazol-2-yl]phenyl]urea?

The IUPAC name of 1-(1,3-benzodioxol-5-yl)-3-[4-[4-(2,4-dimethylphenyl)-1,3-oxazol-2-yl]phenyl]urea (CID 46392869) is 1-(1,3-benzodioxol-5-yl)-3-[4-[4-(2,4-dimethylphenyl)-1,3-oxazol-2-yl]phenyl]urea.

What is the SMILES notation for 1-(1,3-benzodioxol-5-yl)-3-[4-[4-(2,4-dimethylphenyl)-1,3-oxazol-2-yl]phenyl]urea?

The canonical SMILES for 1-(1,3-benzodioxol-5-yl)-3-[4-[4-(2,4-dimethylphenyl)-1,3-oxazol-2-yl]phenyl]urea is Cc1ccc(-c2coc(-c3ccc(NC(=O)Nc4ccc5c(c4)OCO5)cc3)n2)c(C)c1.

What is the InChIKey of 1-(1,3-benzodioxol-5-yl)-3-[4-[4-(2,4-dimethylphenyl)-1,3-oxazol-2-yl]phenyl]urea?

The InChIKey is YLPXFBYZEPTRGX-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H21N3O4/c1-15-3-9-20(16(2)11-15)21-13-30-24(28-21)17-4-6-18(7-5-17)26-25(29)27-19-8-10-22-23(12-19)32-14-31-22/h3-13H,14H2,1-2H3,(H2,26,27,29).

What are the key properties of 1-(1,3-benzodioxol-5-yl)-3-[4-[4-(2,4-dimethylphenyl)-1,3-oxazol-2-yl]phenyl]urea?

1-(1,3-benzodioxol-5-yl)-3-[4-[4-(2,4-dimethylphenyl)-1,3-oxazol-2-yl]phenyl]urea has a molecular weight of 427.46 g/mol, XLogP of 6.00, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 1-(1,3-benzodioxol-5-yl)-3-[4-[4-(2,4-dimethylphenyl)-1,3-oxazol-2-yl]phenyl]urea is sourced from PubChem (CID 46392869), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).