2-[3-(3-methyl-1,3-benzoxazol-3-ium-2-yl)prop-2-enylidene]-3-propan-2-yl-1,3-benzoxazole

C21H21N2O2+ — CID 123589720

About 2-[3-(3-methyl-1,3-benzoxazol-3-ium-2-yl)prop-2-enylidene]-3-propan-2-yl-1,3-benzoxazole

2-[3-(3-methyl-1,3-benzoxazol-3-ium-2-yl)prop-2-enylidene]-3-propan-2-yl-1,3-benzoxazole (PubChem CID 123589720) has the molecular formula C21H21N2O2+ and a molecular weight of 333.41 g/mol. Its IUPAC name is 2-[3-(3-methyl-1,3-benzoxazol-3-ium-2-yl)prop-2-enylidene]-3-propan-2-yl-1,3-benzoxazole.

Molecular Properties

• Compound Name: 2-[3-(3-methyl-1,3-benzoxazol-3-ium-2-yl)prop-2-enylidene]-3-propan-2-yl-1,3-benzoxazole
• PubChem CID: 123589720
• Molecular Formula: C21H21N2O2+
• Molecular Weight: 333.41 g/mol
• Exact Mass: 333.16
• IUPAC Name: 2-[3-(3-methyl-1,3-benzoxazol-3-ium-2-yl)prop-2-enylidene]-3-propan-2-yl-1,3-benzoxazole
• SMILES: CC(C)N1C(=CC=Cc2oc3ccccc3[n+]2C)Oc2ccccc21
• InChI: InChI=1S/C21H21N2O2/c1-15(2)23-17-10-5-7-12-19(17)25-21(23)14-8-13-20-22(3)16-9-4-6-11-18(16)24-20/h4-15H,1-3H3/q+1
• InChIKey: VMERTPQQNFFMKT-UHFFFAOYSA-N
• XLogP: 4.42
• TPSA: 29.49 Ų
• H-Bond Acceptors: 3
• Rotatable Bonds: 3
• Heavy Atoms: 25
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	333.41
LogP ≤ 5	4.42
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 2-[3-(3-methyl-1,3-benzoxazol-3-ium-2-yl)prop-2-enylidene]-3-propan-2-yl-1,3-benzoxazole?

The IUPAC name of 2-[3-(3-methyl-1,3-benzoxazol-3-ium-2-yl)prop-2-enylidene]-3-propan-2-yl-1,3-benzoxazole (CID 123589720) is 2-[3-(3-methyl-1,3-benzoxazol-3-ium-2-yl)prop-2-enylidene]-3-propan-2-yl-1,3-benzoxazole.

What is the SMILES notation for 2-[3-(3-methyl-1,3-benzoxazol-3-ium-2-yl)prop-2-enylidene]-3-propan-2-yl-1,3-benzoxazole?

The canonical SMILES for 2-[3-(3-methyl-1,3-benzoxazol-3-ium-2-yl)prop-2-enylidene]-3-propan-2-yl-1,3-benzoxazole is CC(C)N1C(=CC=Cc2oc3ccccc3[n+]2C)Oc2ccccc21.

What is the InChIKey of 2-[3-(3-methyl-1,3-benzoxazol-3-ium-2-yl)prop-2-enylidene]-3-propan-2-yl-1,3-benzoxazole?

The InChIKey is VMERTPQQNFFMKT-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H21N2O2/c1-15(2)23-17-10-5-7-12-19(17)25-21(23)14-8-13-20-22(3)16-9-4-6-11-18(16)24-20/h4-15H,1-3H3/q+1.

What are the key properties of 2-[3-(3-methyl-1,3-benzoxazol-3-ium-2-yl)prop-2-enylidene]-3-propan-2-yl-1,3-benzoxazole?

2-[3-(3-methyl-1,3-benzoxazol-3-ium-2-yl)prop-2-enylidene]-3-propan-2-yl-1,3-benzoxazole has a molecular weight of 333.41 g/mol, XLogP of 4.42, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[3-(3-methyl-1,3-benzoxazol-3-ium-2-yl)prop-2-enylidene]-3-propan-2-yl-1,3-benzoxazole is sourced from PubChem (CID 123589720), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).