(2Z)-4-hydroxy-6-methoxy-2-[(4-piperidin-1-ylphenyl)methylidene]-1-benzofuran-3-one

C21H21NO4 — CID 127034503

IUPAC(2Z)-4-hydroxy-6-methoxy-2-[(4-piperidin-1-ylphenyl)methylidene]-1-benzofuran-3-one
SMILESCOc1cc(O)c2c(c1)O/C(=C\c1ccc(N3CCCCC3)cc1)C2=O
InChIInChI=1S/C21H21NO4/c1-25-16-12-17(23)20-18(13-16)26-19(21(20)24)11-14-5-7-15(8-6-14)22-9-3-2-4-10-22/h5-8,11-13,23H,2-4,9-10H2,1H3/b19-11-
InChIKeyAPPJSPLSLCAGEG-ODLFYWEKSA-N
MW351.40 g/mol
LogP4.01
Rot. Bonds3

About (2Z)-4-hydroxy-6-methoxy-2-[(4-piperidin-1-ylphenyl)methylidene]-1-benzofuran-3-one

(2Z)-4-hydroxy-6-methoxy-2-[(4-piperidin-1-ylphenyl)methylidene]-1-benzofuran-3-one (PubChem CID 127034503) has the molecular formula C21H21NO4 and a molecular weight of 351.40 g/mol. Its IUPAC name is (2Z)-4-hydroxy-6-methoxy-2-[(4-piperidin-1-ylphenyl)methylidene]-1-benzofuran-3-one.

Molecular Properties

Compound Name(2Z)-4-hydroxy-6-methoxy-2-[(4-piperidin-1-ylphenyl)methylidene]-1-benzofuran-3-one
PubChem CID127034503
Molecular FormulaC21H21NO4
Molecular Weight351.40 g/mol
Exact Mass351.15
IUPAC Name(2Z)-4-hydroxy-6-methoxy-2-[(4-piperidin-1-ylphenyl)methylidene]-1-benzofuran-3-one
SMILESCOc1cc(O)c2c(c1)O/C(=C\c1ccc(N3CCCCC3)cc1)C2=O
InChIInChI=1S/C21H21NO4/c1-25-16-12-17(23)20-18(13-16)26-19(21(20)24)11-14-5-7-15(8-6-14)22-9-3-2-4-10-22/h5-8,11-13,23H,2-4,9-10H2,1H3/b19-11-
InChIKeyAPPJSPLSLCAGEG-ODLFYWEKSA-N
XLogP4.01
TPSA59.00 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500351.40
LogP ≤ 54.01
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_B(251)', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (2Z)-4-hydroxy-6-methoxy-2-[(4-piperidin-1-ylphenyl)methylidene]-1-benzofuran-3-one?
The IUPAC name of (2Z)-4-hydroxy-6-methoxy-2-[(4-piperidin-1-ylphenyl)methylidene]-1-benzofuran-3-one (CID 127034503) is (2Z)-4-hydroxy-6-methoxy-2-[(4-piperidin-1-ylphenyl)methylidene]-1-benzofuran-3-one.
What is the SMILES notation for (2Z)-4-hydroxy-6-methoxy-2-[(4-piperidin-1-ylphenyl)methylidene]-1-benzofuran-3-one?
The canonical SMILES for (2Z)-4-hydroxy-6-methoxy-2-[(4-piperidin-1-ylphenyl)methylidene]-1-benzofuran-3-one is COc1cc(O)c2c(c1)O/C(=C\c1ccc(N3CCCCC3)cc1)C2=O.
What is the InChIKey of (2Z)-4-hydroxy-6-methoxy-2-[(4-piperidin-1-ylphenyl)methylidene]-1-benzofuran-3-one?
The InChIKey is APPJSPLSLCAGEG-ODLFYWEKSA-N. The full InChI is InChI=1S/C21H21NO4/c1-25-16-12-17(23)20-18(13-16)26-19(21(20)24)11-14-5-7-15(8-6-14)22-9-3-2-4-10-22/h5-8,11-13,23H,2-4,9-10H2,1H3/b19-11-.
What are the key properties of (2Z)-4-hydroxy-6-methoxy-2-[(4-piperidin-1-ylphenyl)methylidene]-1-benzofuran-3-one?
(2Z)-4-hydroxy-6-methoxy-2-[(4-piperidin-1-ylphenyl)methylidene]-1-benzofuran-3-one has a molecular weight of 351.40 g/mol, XLogP of 4.01, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2Z)-4-hydroxy-6-methoxy-2-[(4-piperidin-1-ylphenyl)methylidene]-1-benzofuran-3-one is sourced from PubChem (CID 127034503), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).