2-[(2-chlorophenyl)methylidene]-7-(3-hydroxy-1-methylpiperidin-4-yl)-4,6-dimethoxy-1-benzofuran-3-one

C23H24ClNO5 — CID 137375467

IUPAC2-[(2-chlorophenyl)methylidene]-7-(3-hydroxy-1-methylpiperidin-4-yl)-4,6-dimethoxy-1-benzofuran-3-one
SMILESCOc1cc(OC)c(C2CCN(C)CC2O)c2c1C(=O)C(=Cc1ccccc1Cl)O2
InChIInChI=1S/C23H24ClNO5/c1-25-9-8-14(16(26)12-25)20-17(28-2)11-18(29-3)21-22(27)19(30-23(20)21)10-13-6-4-5-7-15(13)24/h4-7,10-11,14,16,26H,8-9,12H2,1-3H3
InChIKeyFVKOHFJMBCUASI-UHFFFAOYSA-N
MW429.90 g/mol
LogP3.75
Rot. Bonds4

About 2-[(2-chlorophenyl)methylidene]-7-(3-hydroxy-1-methylpiperidin-4-yl)-4,6-dimethoxy-1-benzofuran-3-one

2-[(2-chlorophenyl)methylidene]-7-(3-hydroxy-1-methylpiperidin-4-yl)-4,6-dimethoxy-1-benzofuran-3-one (PubChem CID 137375467) has the molecular formula C23H24ClNO5 and a molecular weight of 429.90 g/mol. Its IUPAC name is 2-[(2-chlorophenyl)methylidene]-7-(3-hydroxy-1-methylpiperidin-4-yl)-4,6-dimethoxy-1-benzofuran-3-one.

Molecular Properties

Compound Name2-[(2-chlorophenyl)methylidene]-7-(3-hydroxy-1-methylpiperidin-4-yl)-4,6-dimethoxy-1-benzofuran-3-one
PubChem CID137375467
Molecular FormulaC23H24ClNO5
Molecular Weight429.90 g/mol
Exact Mass429.13
IUPAC Name2-[(2-chlorophenyl)methylidene]-7-(3-hydroxy-1-methylpiperidin-4-yl)-4,6-dimethoxy-1-benzofuran-3-one
SMILESCOc1cc(OC)c(C2CCN(C)CC2O)c2c1C(=O)C(=Cc1ccccc1Cl)O2
InChIInChI=1S/C23H24ClNO5/c1-25-9-8-14(16(26)12-25)20-17(28-2)11-18(29-3)21-22(27)19(30-23(20)21)10-13-6-4-5-7-15(13)24/h4-7,10-11,14,16,26H,8-9,12H2,1-3H3
InChIKeyFVKOHFJMBCUASI-UHFFFAOYSA-N
XLogP3.75
TPSA68.23 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500429.90
LogP ≤ 53.75
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-[(2-chlorophenyl)methylidene]-7-(3-hydroxy-1-methylpiperidin-4-yl)-4,6-dimethoxy-1-benzofuran-3-one?
The IUPAC name of 2-[(2-chlorophenyl)methylidene]-7-(3-hydroxy-1-methylpiperidin-4-yl)-4,6-dimethoxy-1-benzofuran-3-one (CID 137375467) is 2-[(2-chlorophenyl)methylidene]-7-(3-hydroxy-1-methylpiperidin-4-yl)-4,6-dimethoxy-1-benzofuran-3-one.
What is the SMILES notation for 2-[(2-chlorophenyl)methylidene]-7-(3-hydroxy-1-methylpiperidin-4-yl)-4,6-dimethoxy-1-benzofuran-3-one?
The canonical SMILES for 2-[(2-chlorophenyl)methylidene]-7-(3-hydroxy-1-methylpiperidin-4-yl)-4,6-dimethoxy-1-benzofuran-3-one is COc1cc(OC)c(C2CCN(C)CC2O)c2c1C(=O)C(=Cc1ccccc1Cl)O2.
What is the InChIKey of 2-[(2-chlorophenyl)methylidene]-7-(3-hydroxy-1-methylpiperidin-4-yl)-4,6-dimethoxy-1-benzofuran-3-one?
The InChIKey is FVKOHFJMBCUASI-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H24ClNO5/c1-25-9-8-14(16(26)12-25)20-17(28-2)11-18(29-3)21-22(27)19(30-23(20)21)10-13-6-4-5-7-15(13)24/h4-7,10-11,14,16,26H,8-9,12H2,1-3H3.
What are the key properties of 2-[(2-chlorophenyl)methylidene]-7-(3-hydroxy-1-methylpiperidin-4-yl)-4,6-dimethoxy-1-benzofuran-3-one?
2-[(2-chlorophenyl)methylidene]-7-(3-hydroxy-1-methylpiperidin-4-yl)-4,6-dimethoxy-1-benzofuran-3-one has a molecular weight of 429.90 g/mol, XLogP of 3.75, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(2-chlorophenyl)methylidene]-7-(3-hydroxy-1-methylpiperidin-4-yl)-4,6-dimethoxy-1-benzofuran-3-one is sourced from PubChem (CID 137375467), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).