(2Z)-2-[(2-chloro-6-fluorophenyl)methylidene]-6-hydroxy-4-methyl-7-[(2-methylpiperidin-1-yl)methyl]-1-benzofuran-3-one

C23H23ClFNO3 — CID 110275379

About (2Z)-2-[(2-chloro-6-fluorophenyl)methylidene]-6-hydroxy-4-methyl-7-[(2-methylpiperidin-1-yl)methyl]-1-benzofuran-3-one

(2Z)-2-[(2-chloro-6-fluorophenyl)methylidene]-6-hydroxy-4-methyl-7-[(2-methylpiperidin-1-yl)methyl]-1-benzofuran-3-one (PubChem CID 110275379) has the molecular formula C23H23ClFNO3 and a molecular weight of 415.89 g/mol. Its IUPAC name is (2Z)-2-[(2-chloro-6-fluorophenyl)methylidene]-6-hydroxy-4-methyl-7-[(2-methylpiperidin-1-yl)methyl]-1-benzofuran-3-one.

Molecular Properties

• Compound Name: (2Z)-2-[(2-chloro-6-fluorophenyl)methylidene]-6-hydroxy-4-methyl-7-[(2-methylpiperidin-1-yl)methyl]-1-benzofuran-3-one
• PubChem CID: 110275379
• Molecular Formula: C23H23ClFNO3
• Molecular Weight: 415.89 g/mol
• Exact Mass: 415.14
• IUPAC Name: (2Z)-2-[(2-chloro-6-fluorophenyl)methylidene]-6-hydroxy-4-methyl-7-[(2-methylpiperidin-1-yl)methyl]-1-benzofuran-3-one
• SMILES: Cc1cc(O)c(CN2CCCCC2C)c2c1C(=O)/C(=C/c1c(F)cccc1Cl)O2
• InChI: InChI=1S/C23H23ClFNO3/c1-13-10-19(27)16(12-26-9-4-3-6-14(26)2)23-21(13)22(28)20(29-23)11-15-17(24)7-5-8-18(15)25/h5,7-8,10-11,14,27H,3-4,6,9,12H2,1-2H3/b20-11-
• InChIKey: SYYVLRBOJOUADX-JAIQZWGSSA-N
• XLogP: 5.48
• TPSA: 49.77 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 4
• Rotatable Bonds: 3
• Heavy Atoms: 29
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	415.89
LogP ≤ 5	5.48
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	4

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-[(2-chloro-6-fluorophenyl)methylidene]-6-hydroxy-4-methyl-7-[(2-methylpiperidin-1-yl)methyl]-1-benzofuran-3-one?

The IUPAC name of (2Z)-2-[(2-chloro-6-fluorophenyl)methylidene]-6-hydroxy-4-methyl-7-[(2-methylpiperidin-1-yl)methyl]-1-benzofuran-3-one (CID 110275379) is (2Z)-2-[(2-chloro-6-fluorophenyl)methylidene]-6-hydroxy-4-methyl-7-[(2-methylpiperidin-1-yl)methyl]-1-benzofuran-3-one.

What is the SMILES notation for (2Z)-2-[(2-chloro-6-fluorophenyl)methylidene]-6-hydroxy-4-methyl-7-[(2-methylpiperidin-1-yl)methyl]-1-benzofuran-3-one?

The canonical SMILES for (2Z)-2-[(2-chloro-6-fluorophenyl)methylidene]-6-hydroxy-4-methyl-7-[(2-methylpiperidin-1-yl)methyl]-1-benzofuran-3-one is Cc1cc(O)c(CN2CCCCC2C)c2c1C(=O)/C(=C/c1c(F)cccc1Cl)O2.

What is the InChIKey of (2Z)-2-[(2-chloro-6-fluorophenyl)methylidene]-6-hydroxy-4-methyl-7-[(2-methylpiperidin-1-yl)methyl]-1-benzofuran-3-one?

The InChIKey is SYYVLRBOJOUADX-JAIQZWGSSA-N. The full InChI is InChI=1S/C23H23ClFNO3/c1-13-10-19(27)16(12-26-9-4-3-6-14(26)2)23-21(13)22(28)20(29-23)11-15-17(24)7-5-8-18(15)25/h5,7-8,10-11,14,27H,3-4,6,9,12H2,1-2H3/b20-11-.

What are the key properties of (2Z)-2-[(2-chloro-6-fluorophenyl)methylidene]-6-hydroxy-4-methyl-7-[(2-methylpiperidin-1-yl)methyl]-1-benzofuran-3-one?

(2Z)-2-[(2-chloro-6-fluorophenyl)methylidene]-6-hydroxy-4-methyl-7-[(2-methylpiperidin-1-yl)methyl]-1-benzofuran-3-one has a molecular weight of 415.89 g/mol, XLogP of 5.48, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for (2Z)-2-[(2-chloro-6-fluorophenyl)methylidene]-6-hydroxy-4-methyl-7-[(2-methylpiperidin-1-yl)methyl]-1-benzofuran-3-one is sourced from PubChem (CID 110275379), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).