3'-hydroxy-6'-[(2-nitrophenyl)methoxy]spiro[2-benzofuran-3,9'-xanthene]-1-one

C27H17NO7 — CID 10389845

About 3'-hydroxy-6'-[(2-nitrophenyl)methoxy]spiro[2-benzofuran-3,9'-xanthene]-1-one

3'-hydroxy-6'-[(2-nitrophenyl)methoxy]spiro[2-benzofuran-3,9'-xanthene]-1-one (PubChem CID 10389845) has the molecular formula C27H17NO7 and a molecular weight of 467.43 g/mol. Its IUPAC name is 3'-hydroxy-6'-[(2-nitrophenyl)methoxy]spiro[2-benzofuran-3,9'-xanthene]-1-one.

Molecular Properties

• Compound Name: 3'-hydroxy-6'-[(2-nitrophenyl)methoxy]spiro[2-benzofuran-3,9'-xanthene]-1-one
• PubChem CID: 10389845
• Molecular Formula: C27H17NO7
• Molecular Weight: 467.43 g/mol
• Exact Mass: 467.10
• IUPAC Name: 3'-hydroxy-6'-[(2-nitrophenyl)methoxy]spiro[2-benzofuran-3,9'-xanthene]-1-one
• SMILES: O=C1OC2(c3ccc(O)cc3Oc3cc(OCc4ccccc4[N+](=O)[O-])ccc32)c2ccccc21
• InChI: InChI=1S/C27H17NO7/c29-17-9-11-21-24(13-17)34-25-14-18(33-15-16-5-1-4-8-23(16)28(31)32)10-12-22(25)27(21)20-7-3-2-6-19(20)26(30)35-27/h1-14,29H,15H2
• InChIKey: XCDQJXKDPKQUDK-UHFFFAOYSA-N
• XLogP: 5.45
• TPSA: 108.13 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 4
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	467.43
LogP ≤ 5	5.45
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 3'-hydroxy-6'-[(2-nitrophenyl)methoxy]spiro[2-benzofuran-3,9'-xanthene]-1-one?

The IUPAC name of 3'-hydroxy-6'-[(2-nitrophenyl)methoxy]spiro[2-benzofuran-3,9'-xanthene]-1-one (CID 10389845) is 3'-hydroxy-6'-[(2-nitrophenyl)methoxy]spiro[2-benzofuran-3,9'-xanthene]-1-one.

What is the SMILES notation for 3'-hydroxy-6'-[(2-nitrophenyl)methoxy]spiro[2-benzofuran-3,9'-xanthene]-1-one?

The canonical SMILES for 3'-hydroxy-6'-[(2-nitrophenyl)methoxy]spiro[2-benzofuran-3,9'-xanthene]-1-one is O=C1OC2(c3ccc(O)cc3Oc3cc(OCc4ccccc4[N+](=O)[O-])ccc32)c2ccccc21.

What is the InChIKey of 3'-hydroxy-6'-[(2-nitrophenyl)methoxy]spiro[2-benzofuran-3,9'-xanthene]-1-one?

The InChIKey is XCDQJXKDPKQUDK-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H17NO7/c29-17-9-11-21-24(13-17)34-25-14-18(33-15-16-5-1-4-8-23(16)28(31)32)10-12-22(25)27(21)20-7-3-2-6-19(20)26(30)35-27/h1-14,29H,15H2.

What are the key properties of 3'-hydroxy-6'-[(2-nitrophenyl)methoxy]spiro[2-benzofuran-3,9'-xanthene]-1-one?

3'-hydroxy-6'-[(2-nitrophenyl)methoxy]spiro[2-benzofuran-3,9'-xanthene]-1-one has a molecular weight of 467.43 g/mol, XLogP of 5.45, 4 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 3'-hydroxy-6'-[(2-nitrophenyl)methoxy]spiro[2-benzofuran-3,9'-xanthene]-1-one is sourced from PubChem (CID 10389845), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).