(2Z)-2-[(6-chloro-4H-1,3-benzodioxin-8-yl)methylidene]-7-[[(3R,5R)-3,5-dimethylpiperidin-1-yl]methyl]-6-hydroxy-1-benzofuran-3-one

C25H26ClNO5 — CID 29105215

About (2Z)-2-[(6-chloro-4H-1,3-benzodioxin-8-yl)methylidene]-7-[[(3R,5R)-3,5-dimethylpiperidin-1-yl]methyl]-6-hydroxy-1-benzofuran-3-one

(2Z)-2-[(6-chloro-4H-1,3-benzodioxin-8-yl)methylidene]-7-[[(3R,5R)-3,5-dimethylpiperidin-1-yl]methyl]-6-hydroxy-1-benzofuran-3-one (PubChem CID 29105215) has the molecular formula C25H26ClNO5 and a molecular weight of 455.94 g/mol. Its IUPAC name is (2Z)-2-[(6-chloro-4H-1,3-benzodioxin-8-yl)methylidene]-7-[[(3R,5R)-3,5-dimethylpiperidin-1-yl]methyl]-6-hydroxy-1-benzofuran-3-one.

Molecular Properties

• Compound Name: (2Z)-2-[(6-chloro-4H-1,3-benzodioxin-8-yl)methylidene]-7-[[(3R,5R)-3,5-dimethylpiperidin-1-yl]methyl]-6-hydroxy-1-benzofuran-3-one
• PubChem CID: 29105215
• Molecular Formula: C25H26ClNO5
• Molecular Weight: 455.94 g/mol
• Exact Mass: 455.15
• IUPAC Name: (2Z)-2-[(6-chloro-4H-1,3-benzodioxin-8-yl)methylidene]-7-[[(3R,5R)-3,5-dimethylpiperidin-1-yl]methyl]-6-hydroxy-1-benzofuran-3-one
• SMILES: C[C@@H]1C[C@@H](C)CN(Cc2c(O)ccc3c2O/C(=C\c2cc(Cl)cc4c2OCOC4)C3=O)C1
• InChI: InChI=1S/C25H26ClNO5/c1-14-5-15(2)10-27(9-14)11-20-21(28)4-3-19-23(29)22(32-25(19)20)8-16-6-18(26)7-17-12-30-13-31-24(16)17/h3-4,6-8,14-15,28H,5,9-13H2,1-2H3/b22-8-/t14-,15-/m1/s1
• InChIKey: ZIQZLVSIQXOILV-QEIBWJMMSA-N
• XLogP: 5.01
• TPSA: 68.23 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 3
• Heavy Atoms: 32
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	455.94
LogP ≤ 5	5.01
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'mannich_A(296)', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (2Z)-2-[(6-chloro-4H-1,3-benzodioxin-8-yl)methylidene]-7-[[(3R,5R)-3,5-dimethylpiperidin-1-yl]methyl]-6-hydroxy-1-benzofuran-3-one?

The IUPAC name of (2Z)-2-[(6-chloro-4H-1,3-benzodioxin-8-yl)methylidene]-7-[[(3R,5R)-3,5-dimethylpiperidin-1-yl]methyl]-6-hydroxy-1-benzofuran-3-one (CID 29105215) is (2Z)-2-[(6-chloro-4H-1,3-benzodioxin-8-yl)methylidene]-7-[[(3R,5R)-3,5-dimethylpiperidin-1-yl]methyl]-6-hydroxy-1-benzofuran-3-one.

What is the SMILES notation for (2Z)-2-[(6-chloro-4H-1,3-benzodioxin-8-yl)methylidene]-7-[[(3R,5R)-3,5-dimethylpiperidin-1-yl]methyl]-6-hydroxy-1-benzofuran-3-one?

The canonical SMILES for (2Z)-2-[(6-chloro-4H-1,3-benzodioxin-8-yl)methylidene]-7-[[(3R,5R)-3,5-dimethylpiperidin-1-yl]methyl]-6-hydroxy-1-benzofuran-3-one is C[C@@H]1C[C@@H](C)CN(Cc2c(O)ccc3c2O/C(=C\c2cc(Cl)cc4c2OCOC4)C3=O)C1.

What is the InChIKey of (2Z)-2-[(6-chloro-4H-1,3-benzodioxin-8-yl)methylidene]-7-[[(3R,5R)-3,5-dimethylpiperidin-1-yl]methyl]-6-hydroxy-1-benzofuran-3-one?

The InChIKey is ZIQZLVSIQXOILV-QEIBWJMMSA-N. The full InChI is InChI=1S/C25H26ClNO5/c1-14-5-15(2)10-27(9-14)11-20-21(28)4-3-19-23(29)22(32-25(19)20)8-16-6-18(26)7-17-12-30-13-31-24(16)17/h3-4,6-8,14-15,28H,5,9-13H2,1-2H3/b22-8-/t14-,15-/m1/s1.

What are the key properties of (2Z)-2-[(6-chloro-4H-1,3-benzodioxin-8-yl)methylidene]-7-[[(3R,5R)-3,5-dimethylpiperidin-1-yl]methyl]-6-hydroxy-1-benzofuran-3-one?

(2Z)-2-[(6-chloro-4H-1,3-benzodioxin-8-yl)methylidene]-7-[[(3R,5R)-3,5-dimethylpiperidin-1-yl]methyl]-6-hydroxy-1-benzofuran-3-one has a molecular weight of 455.94 g/mol, XLogP of 5.01, 3 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for (2Z)-2-[(6-chloro-4H-1,3-benzodioxin-8-yl)methylidene]-7-[[(3R,5R)-3,5-dimethylpiperidin-1-yl]methyl]-6-hydroxy-1-benzofuran-3-one is sourced from PubChem (CID 29105215), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).