5-[[[2-(5-bromo-2-chlorophenyl)-1,3-benzoxazol-5-yl]amino]methylidene]-2,2-dimethyl-1,3-dioxane-4,6-dione

C20H14BrClN2O5 — CID 168539410

About 5-[[[2-(5-bromo-2-chlorophenyl)-1,3-benzoxazol-5-yl]amino]methylidene]-2,2-dimethyl-1,3-dioxane-4,6-dione

5-[[[2-(5-bromo-2-chlorophenyl)-1,3-benzoxazol-5-yl]amino]methylidene]-2,2-dimethyl-1,3-dioxane-4,6-dione (PubChem CID 168539410) has the molecular formula C20H14BrClN2O5 and a molecular weight of 477.70 g/mol. Its IUPAC name is 5-[[[2-(5-bromo-2-chlorophenyl)-1,3-benzoxazol-5-yl]amino]methylidene]-2,2-dimethyl-1,3-dioxane-4,6-dione.

Molecular Properties

• Compound Name: 5-[[[2-(5-bromo-2-chlorophenyl)-1,3-benzoxazol-5-yl]amino]methylidene]-2,2-dimethyl-1,3-dioxane-4,6-dione
• PubChem CID: 168539410
• Molecular Formula: C20H14BrClN2O5
• Molecular Weight: 477.70 g/mol
• Exact Mass: 475.98
• IUPAC Name: 5-[[[2-(5-bromo-2-chlorophenyl)-1,3-benzoxazol-5-yl]amino]methylidene]-2,2-dimethyl-1,3-dioxane-4,6-dione
• SMILES: CC1(C)OC(=O)C(=CNc2ccc3oc(-c4cc(Br)ccc4Cl)nc3c2)C(=O)O1
• InChI: InChI=1S/C20H14BrClN2O5/c1-20(2)28-18(25)13(19(26)29-20)9-23-11-4-6-16-15(8-11)24-17(27-16)12-7-10(21)3-5-14(12)22/h3-9,23H,1-2H3
• InChIKey: XHMZBYVOQMGIGB-UHFFFAOYSA-N
• XLogP: 5.04
• TPSA: 90.66 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 3
• Heavy Atoms: 29
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	477.70
LogP ≤ 5	5.04
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'ene_six_het_A(483)', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_4', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 5-[[[2-(5-bromo-2-chlorophenyl)-1,3-benzoxazol-5-yl]amino]methylidene]-2,2-dimethyl-1,3-dioxane-4,6-dione?

The IUPAC name of 5-[[[2-(5-bromo-2-chlorophenyl)-1,3-benzoxazol-5-yl]amino]methylidene]-2,2-dimethyl-1,3-dioxane-4,6-dione (CID 168539410) is 5-[[[2-(5-bromo-2-chlorophenyl)-1,3-benzoxazol-5-yl]amino]methylidene]-2,2-dimethyl-1,3-dioxane-4,6-dione.

What is the SMILES notation for 5-[[[2-(5-bromo-2-chlorophenyl)-1,3-benzoxazol-5-yl]amino]methylidene]-2,2-dimethyl-1,3-dioxane-4,6-dione?

The canonical SMILES for 5-[[[2-(5-bromo-2-chlorophenyl)-1,3-benzoxazol-5-yl]amino]methylidene]-2,2-dimethyl-1,3-dioxane-4,6-dione is CC1(C)OC(=O)C(=CNc2ccc3oc(-c4cc(Br)ccc4Cl)nc3c2)C(=O)O1.

What is the InChIKey of 5-[[[2-(5-bromo-2-chlorophenyl)-1,3-benzoxazol-5-yl]amino]methylidene]-2,2-dimethyl-1,3-dioxane-4,6-dione?

The InChIKey is XHMZBYVOQMGIGB-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H14BrClN2O5/c1-20(2)28-18(25)13(19(26)29-20)9-23-11-4-6-16-15(8-11)24-17(27-16)12-7-10(21)3-5-14(12)22/h3-9,23H,1-2H3.

What are the key properties of 5-[[[2-(5-bromo-2-chlorophenyl)-1,3-benzoxazol-5-yl]amino]methylidene]-2,2-dimethyl-1,3-dioxane-4,6-dione?

5-[[[2-(5-bromo-2-chlorophenyl)-1,3-benzoxazol-5-yl]amino]methylidene]-2,2-dimethyl-1,3-dioxane-4,6-dione has a molecular weight of 477.70 g/mol, XLogP of 5.04, 3 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 5-[[[2-(5-bromo-2-chlorophenyl)-1,3-benzoxazol-5-yl]amino]methylidene]-2,2-dimethyl-1,3-dioxane-4,6-dione is sourced from PubChem (CID 168539410), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).