(4Z)-3-hydroxy-4-[(3-prop-2-ynyl-1,3-benzoxazol-3-ium-2-yl)methylidene]-2-[(Z)-(3-prop-2-ynyl-1,3-benzoxazol-2-ylidene)methyl]cyclobut-2-en-1-one

C26H17N2O4+ — CID 58325775

About (4Z)-3-hydroxy-4-[(3-prop-2-ynyl-1,3-benzoxazol-3-ium-2-yl)methylidene]-2-[(Z)-(3-prop-2-ynyl-1,3-benzoxazol-2-ylidene)methyl]cyclobut-2-en-1-one

(4Z)-3-hydroxy-4-[(3-prop-2-ynyl-1,3-benzoxazol-3-ium-2-yl)methylidene]-2-[(Z)-(3-prop-2-ynyl-1,3-benzoxazol-2-ylidene)methyl]cyclobut-2-en-1-one (PubChem CID 58325775) has the molecular formula C26H17N2O4+ and a molecular weight of 421.43 g/mol. Its IUPAC name is (4Z)-3-hydroxy-4-[(3-prop-2-ynyl-1,3-benzoxazol-3-ium-2-yl)methylidene]-2-[(Z)-(3-prop-2-ynyl-1,3-benzoxazol-2-ylidene)methyl]cyclobut-2-en-1-one.

Molecular Properties

• Compound Name: (4Z)-3-hydroxy-4-[(3-prop-2-ynyl-1,3-benzoxazol-3-ium-2-yl)methylidene]-2-[(Z)-(3-prop-2-ynyl-1,3-benzoxazol-2-ylidene)methyl]cyclobut-2-en-1-one
• PubChem CID: 58325775
• Molecular Formula: C26H17N2O4+
• Molecular Weight: 421.43 g/mol
• Exact Mass: 421.12
• IUPAC Name: (4Z)-3-hydroxy-4-[(3-prop-2-ynyl-1,3-benzoxazol-3-ium-2-yl)methylidene]-2-[(Z)-(3-prop-2-ynyl-1,3-benzoxazol-2-ylidene)methyl]cyclobut-2-en-1-one
• SMILES: C#CCN1/C(=C/C2=C(O)/C(=C/c3oc4ccccc4[n+]3CC#C)C2=O)Oc2ccccc21
• InChI: InChI=1S/C26H16N2O4/c1-3-13-27-19-9-5-7-11-21(19)31-23(27)15-17-25(29)18(26(17)30)16-24-28(14-4-2)20-10-6-8-12-22(20)32-24/h1-2,5-12,15-16H,13-14H2/p+1
• InChIKey: LQOPWHDZMUXPJY-UHFFFAOYSA-O
• XLogP: 3.51
• TPSA: 66.79 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 4
• Heavy Atoms: 32
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	421.43
LogP ≤ 5	3.51
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}, {'alert_name': 'triple_bond', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (4Z)-3-hydroxy-4-[(3-prop-2-ynyl-1,3-benzoxazol-3-ium-2-yl)methylidene]-2-[(Z)-(3-prop-2-ynyl-1,3-benzoxazol-2-ylidene)methyl]cyclobut-2-en-1-one?

The IUPAC name of (4Z)-3-hydroxy-4-[(3-prop-2-ynyl-1,3-benzoxazol-3-ium-2-yl)methylidene]-2-[(Z)-(3-prop-2-ynyl-1,3-benzoxazol-2-ylidene)methyl]cyclobut-2-en-1-one (CID 58325775) is (4Z)-3-hydroxy-4-[(3-prop-2-ynyl-1,3-benzoxazol-3-ium-2-yl)methylidene]-2-[(Z)-(3-prop-2-ynyl-1,3-benzoxazol-2-ylidene)methyl]cyclobut-2-en-1-one.

What is the SMILES notation for (4Z)-3-hydroxy-4-[(3-prop-2-ynyl-1,3-benzoxazol-3-ium-2-yl)methylidene]-2-[(Z)-(3-prop-2-ynyl-1,3-benzoxazol-2-ylidene)methyl]cyclobut-2-en-1-one?

The canonical SMILES for (4Z)-3-hydroxy-4-[(3-prop-2-ynyl-1,3-benzoxazol-3-ium-2-yl)methylidene]-2-[(Z)-(3-prop-2-ynyl-1,3-benzoxazol-2-ylidene)methyl]cyclobut-2-en-1-one is C#CCN1/C(=C/C2=C(O)/C(=C/c3oc4ccccc4[n+]3CC#C)C2=O)Oc2ccccc21.

What is the InChIKey of (4Z)-3-hydroxy-4-[(3-prop-2-ynyl-1,3-benzoxazol-3-ium-2-yl)methylidene]-2-[(Z)-(3-prop-2-ynyl-1,3-benzoxazol-2-ylidene)methyl]cyclobut-2-en-1-one?

The InChIKey is LQOPWHDZMUXPJY-UHFFFAOYSA-O. The full InChI is InChI=1S/C26H16N2O4/c1-3-13-27-19-9-5-7-11-21(19)31-23(27)15-17-25(29)18(26(17)30)16-24-28(14-4-2)20-10-6-8-12-22(20)32-24/h1-2,5-12,15-16H,13-14H2/p+1.

What are the key properties of (4Z)-3-hydroxy-4-[(3-prop-2-ynyl-1,3-benzoxazol-3-ium-2-yl)methylidene]-2-[(Z)-(3-prop-2-ynyl-1,3-benzoxazol-2-ylidene)methyl]cyclobut-2-en-1-one?

(4Z)-3-hydroxy-4-[(3-prop-2-ynyl-1,3-benzoxazol-3-ium-2-yl)methylidene]-2-[(Z)-(3-prop-2-ynyl-1,3-benzoxazol-2-ylidene)methyl]cyclobut-2-en-1-one has a molecular weight of 421.43 g/mol, XLogP of 3.51, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for (4Z)-3-hydroxy-4-[(3-prop-2-ynyl-1,3-benzoxazol-3-ium-2-yl)methylidene]-2-[(Z)-(3-prop-2-ynyl-1,3-benzoxazol-2-ylidene)methyl]cyclobut-2-en-1-one is sourced from PubChem (CID 58325775), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).