(2E)-5-chloro-2-[(2E)-2-[(5-chloro-3-methyl-1,3-benzoxazol-3-ium-2-yl)methylidene]butylidene]-3-methyl-1,3-benzoxazole

C21H19Cl2N2O2+ — CID 177469071

About (2E)-5-chloro-2-[(2E)-2-[(5-chloro-3-methyl-1,3-benzoxazol-3-ium-2-yl)methylidene]butylidene]-3-methyl-1,3-benzoxazole

(2E)-5-chloro-2-[(2E)-2-[(5-chloro-3-methyl-1,3-benzoxazol-3-ium-2-yl)methylidene]butylidene]-3-methyl-1,3-benzoxazole (PubChem CID 177469071) has the molecular formula C21H19Cl2N2O2+ and a molecular weight of 402.30 g/mol. Its IUPAC name is (2E)-5-chloro-2-[(2E)-2-[(5-chloro-3-methyl-1,3-benzoxazol-3-ium-2-yl)methylidene]butylidene]-3-methyl-1,3-benzoxazole.

Molecular Properties

• Compound Name: (2E)-5-chloro-2-[(2E)-2-[(5-chloro-3-methyl-1,3-benzoxazol-3-ium-2-yl)methylidene]butylidene]-3-methyl-1,3-benzoxazole
• PubChem CID: 177469071
• Molecular Formula: C21H19Cl2N2O2+
• Molecular Weight: 402.30 g/mol
• Exact Mass: 401.08
• IUPAC Name: (2E)-5-chloro-2-[(2E)-2-[(5-chloro-3-methyl-1,3-benzoxazol-3-ium-2-yl)methylidene]butylidene]-3-methyl-1,3-benzoxazole
• SMILES: CCC(=C\c1oc2ccc(Cl)cc2[n+]1C)/C=C1/Oc2ccc(Cl)cc2N1C
• InChI: InChI=1S/C21H19Cl2N2O2/c1-4-13(9-20-24(2)16-11-14(22)5-7-18(16)26-20)10-21-25(3)17-12-15(23)6-8-19(17)27-21/h5-12H,4H2,1-3H3/q+1
• InChIKey: YSQCQJICXIQHQJ-UHFFFAOYSA-N
• XLogP: 5.73
• TPSA: 29.49 Ų
• H-Bond Acceptors: 3
• Rotatable Bonds: 3
• Heavy Atoms: 27
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	402.30
LogP ≤ 5	5.73
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	3

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'dyes5A(27)', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (2E)-5-chloro-2-[(2E)-2-[(5-chloro-3-methyl-1,3-benzoxazol-3-ium-2-yl)methylidene]butylidene]-3-methyl-1,3-benzoxazole?

The IUPAC name of (2E)-5-chloro-2-[(2E)-2-[(5-chloro-3-methyl-1,3-benzoxazol-3-ium-2-yl)methylidene]butylidene]-3-methyl-1,3-benzoxazole (CID 177469071) is (2E)-5-chloro-2-[(2E)-2-[(5-chloro-3-methyl-1,3-benzoxazol-3-ium-2-yl)methylidene]butylidene]-3-methyl-1,3-benzoxazole.

What is the SMILES notation for (2E)-5-chloro-2-[(2E)-2-[(5-chloro-3-methyl-1,3-benzoxazol-3-ium-2-yl)methylidene]butylidene]-3-methyl-1,3-benzoxazole?

The canonical SMILES for (2E)-5-chloro-2-[(2E)-2-[(5-chloro-3-methyl-1,3-benzoxazol-3-ium-2-yl)methylidene]butylidene]-3-methyl-1,3-benzoxazole is CCC(=C\c1oc2ccc(Cl)cc2[n+]1C)/C=C1/Oc2ccc(Cl)cc2N1C.

What is the InChIKey of (2E)-5-chloro-2-[(2E)-2-[(5-chloro-3-methyl-1,3-benzoxazol-3-ium-2-yl)methylidene]butylidene]-3-methyl-1,3-benzoxazole?

The InChIKey is YSQCQJICXIQHQJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H19Cl2N2O2/c1-4-13(9-20-24(2)16-11-14(22)5-7-18(16)26-20)10-21-25(3)17-12-15(23)6-8-19(17)27-21/h5-12H,4H2,1-3H3/q+1.

What are the key properties of (2E)-5-chloro-2-[(2E)-2-[(5-chloro-3-methyl-1,3-benzoxazol-3-ium-2-yl)methylidene]butylidene]-3-methyl-1,3-benzoxazole?

(2E)-5-chloro-2-[(2E)-2-[(5-chloro-3-methyl-1,3-benzoxazol-3-ium-2-yl)methylidene]butylidene]-3-methyl-1,3-benzoxazole has a molecular weight of 402.30 g/mol, XLogP of 5.73, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for (2E)-5-chloro-2-[(2E)-2-[(5-chloro-3-methyl-1,3-benzoxazol-3-ium-2-yl)methylidene]butylidene]-3-methyl-1,3-benzoxazole is sourced from PubChem (CID 177469071), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).