(2Z)-2-[(2-chloro-6-fluorophenyl)methylidene]-7-[[(3S,5S)-3,5-dimethylpiperidin-1-yl]methyl]-6-hydroxy-1-benzofuran-3-one

C23H23ClFNO3 — CID 29105465

About (2Z)-2-[(2-chloro-6-fluorophenyl)methylidene]-7-[[(3S,5S)-3,5-dimethylpiperidin-1-yl]methyl]-6-hydroxy-1-benzofuran-3-one

(2Z)-2-[(2-chloro-6-fluorophenyl)methylidene]-7-[[(3S,5S)-3,5-dimethylpiperidin-1-yl]methyl]-6-hydroxy-1-benzofuran-3-one (PubChem CID 29105465) 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]-7-[[(3S,5S)-3,5-dimethylpiperidin-1-yl]methyl]-6-hydroxy-1-benzofuran-3-one.

Molecular Properties

• Compound Name: (2Z)-2-[(2-chloro-6-fluorophenyl)methylidene]-7-[[(3S,5S)-3,5-dimethylpiperidin-1-yl]methyl]-6-hydroxy-1-benzofuran-3-one
• PubChem CID: 29105465
• Molecular Formula: C23H23ClFNO3
• Molecular Weight: 415.89 g/mol
• Exact Mass: 415.14
• IUPAC Name: (2Z)-2-[(2-chloro-6-fluorophenyl)methylidene]-7-[[(3S,5S)-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\c2c(F)cccc2Cl)C3=O)C1
• InChI: InChI=1S/C23H23ClFNO3/c1-13-8-14(2)11-26(10-13)12-17-20(27)7-6-15-22(28)21(29-23(15)17)9-16-18(24)4-3-5-19(16)25/h3-7,9,13-14,27H,8,10-12H2,1-2H3/b21-9-/t13-,14-/m0/s1
• InChIKey: CJXWUSFJAOKMRV-OZYOTALKSA-N
• XLogP: 5.28
• 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	5.28
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]-7-[[(3S,5S)-3,5-dimethylpiperidin-1-yl]methyl]-6-hydroxy-1-benzofuran-3-one?

The IUPAC name of (2Z)-2-[(2-chloro-6-fluorophenyl)methylidene]-7-[[(3S,5S)-3,5-dimethylpiperidin-1-yl]methyl]-6-hydroxy-1-benzofuran-3-one (CID 29105465) is (2Z)-2-[(2-chloro-6-fluorophenyl)methylidene]-7-[[(3S,5S)-3,5-dimethylpiperidin-1-yl]methyl]-6-hydroxy-1-benzofuran-3-one.

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

The canonical SMILES for (2Z)-2-[(2-chloro-6-fluorophenyl)methylidene]-7-[[(3S,5S)-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\c2c(F)cccc2Cl)C3=O)C1.

What is the InChIKey of (2Z)-2-[(2-chloro-6-fluorophenyl)methylidene]-7-[[(3S,5S)-3,5-dimethylpiperidin-1-yl]methyl]-6-hydroxy-1-benzofuran-3-one?

The InChIKey is CJXWUSFJAOKMRV-OZYOTALKSA-N. The full InChI is InChI=1S/C23H23ClFNO3/c1-13-8-14(2)11-26(10-13)12-17-20(27)7-6-15-22(28)21(29-23(15)17)9-16-18(24)4-3-5-19(16)25/h3-7,9,13-14,27H,8,10-12H2,1-2H3/b21-9-/t13-,14-/m0/s1.

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

(2Z)-2-[(2-chloro-6-fluorophenyl)methylidene]-7-[[(3S,5S)-3,5-dimethylpiperidin-1-yl]methyl]-6-hydroxy-1-benzofuran-3-one has a molecular weight of 415.89 g/mol, XLogP of 5.28, 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]-7-[[(3S,5S)-3,5-dimethylpiperidin-1-yl]methyl]-6-hydroxy-1-benzofuran-3-one is sourced from PubChem (CID 29105465), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).