2-[2-[[3-[(3-ethyl-2H-benzo[g][1,3]benzoxazol-2-yl)methylidene]-2,4-dioxocyclobutylidene]methyl]benzo[g][1,3]benzoxazol-3-ium-3-yl]acetic acid

C32H23N2O6+ — CID 91467293

About 2-[2-[[3-[(3-ethyl-2H-benzo[g][1,3]benzoxazol-2-yl)methylidene]-2,4-dioxocyclobutylidene]methyl]benzo[g][1,3]benzoxazol-3-ium-3-yl]acetic acid

2-[2-[[3-[(3-ethyl-2H-benzo[g][1,3]benzoxazol-2-yl)methylidene]-2,4-dioxocyclobutylidene]methyl]benzo[g][1,3]benzoxazol-3-ium-3-yl]acetic acid (PubChem CID 91467293) has the molecular formula C32H23N2O6+ and a molecular weight of 531.54 g/mol. Its IUPAC name is 2-[2-[[3-[(3-ethyl-2H-benzo[g][1,3]benzoxazol-2-yl)methylidene]-2,4-dioxocyclobutylidene]methyl]benzo[g][1,3]benzoxazol-3-ium-3-yl]acetic acid.

Molecular Properties

• Compound Name: 2-[2-[[3-[(3-ethyl-2H-benzo[g][1,3]benzoxazol-2-yl)methylidene]-2,4-dioxocyclobutylidene]methyl]benzo[g][1,3]benzoxazol-3-ium-3-yl]acetic acid
• PubChem CID: 91467293
• Molecular Formula: C32H23N2O6+
• Molecular Weight: 531.54 g/mol
• Exact Mass: 531.16
• IUPAC Name: 2-[2-[[3-[(3-ethyl-2H-benzo[g][1,3]benzoxazol-2-yl)methylidene]-2,4-dioxocyclobutylidene]methyl]benzo[g][1,3]benzoxazol-3-ium-3-yl]acetic acid
• SMILES: CCN1c2ccc3ccccc3c2OC1C=c1c(=O)c(=Cc2oc3c4ccccc4ccc3[n+]2CC(=O)O)c1=O
• InChI: InChI=1S/C32H22N2O6/c1-2-33-24-13-11-18-7-3-5-9-20(18)31(24)39-26(33)15-22-29(37)23(30(22)38)16-27-34(17-28(35)36)25-14-12-19-8-4-6-10-21(19)32(25)40-27/h3-16,26H,2,17H2,1H3/p+1/b22-15-,23-16+
• InChIKey: VOQRNJBREXMKBD-XRBXDRSNSA-O
• XLogP: 2.56
• TPSA: 100.93 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 5
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	531.54
LogP ≤ 5	2.56
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 2-[2-[[3-[(3-ethyl-2H-benzo[g][1,3]benzoxazol-2-yl)methylidene]-2,4-dioxocyclobutylidene]methyl]benzo[g][1,3]benzoxazol-3-ium-3-yl]acetic acid?

The IUPAC name of 2-[2-[[3-[(3-ethyl-2H-benzo[g][1,3]benzoxazol-2-yl)methylidene]-2,4-dioxocyclobutylidene]methyl]benzo[g][1,3]benzoxazol-3-ium-3-yl]acetic acid (CID 91467293) is 2-[2-[[3-[(3-ethyl-2H-benzo[g][1,3]benzoxazol-2-yl)methylidene]-2,4-dioxocyclobutylidene]methyl]benzo[g][1,3]benzoxazol-3-ium-3-yl]acetic acid.

What is the SMILES notation for 2-[2-[[3-[(3-ethyl-2H-benzo[g][1,3]benzoxazol-2-yl)methylidene]-2,4-dioxocyclobutylidene]methyl]benzo[g][1,3]benzoxazol-3-ium-3-yl]acetic acid?

The canonical SMILES for 2-[2-[[3-[(3-ethyl-2H-benzo[g][1,3]benzoxazol-2-yl)methylidene]-2,4-dioxocyclobutylidene]methyl]benzo[g][1,3]benzoxazol-3-ium-3-yl]acetic acid is CCN1c2ccc3ccccc3c2OC1C=c1c(=O)c(=Cc2oc3c4ccccc4ccc3[n+]2CC(=O)O)c1=O.

What is the InChIKey of 2-[2-[[3-[(3-ethyl-2H-benzo[g][1,3]benzoxazol-2-yl)methylidene]-2,4-dioxocyclobutylidene]methyl]benzo[g][1,3]benzoxazol-3-ium-3-yl]acetic acid?

The InChIKey is VOQRNJBREXMKBD-XRBXDRSNSA-O. The full InChI is InChI=1S/C32H22N2O6/c1-2-33-24-13-11-18-7-3-5-9-20(18)31(24)39-26(33)15-22-29(37)23(30(22)38)16-27-34(17-28(35)36)25-14-12-19-8-4-6-10-21(19)32(25)40-27/h3-16,26H,2,17H2,1H3/p+1/b22-15-,23-16+.

What are the key properties of 2-[2-[[3-[(3-ethyl-2H-benzo[g][1,3]benzoxazol-2-yl)methylidene]-2,4-dioxocyclobutylidene]methyl]benzo[g][1,3]benzoxazol-3-ium-3-yl]acetic acid?

2-[2-[[3-[(3-ethyl-2H-benzo[g][1,3]benzoxazol-2-yl)methylidene]-2,4-dioxocyclobutylidene]methyl]benzo[g][1,3]benzoxazol-3-ium-3-yl]acetic acid has a molecular weight of 531.54 g/mol, XLogP of 2.56, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[2-[[3-[(3-ethyl-2H-benzo[g][1,3]benzoxazol-2-yl)methylidene]-2,4-dioxocyclobutylidene]methyl]benzo[g][1,3]benzoxazol-3-ium-3-yl]acetic acid is sourced from PubChem (CID 91467293), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).