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

C23H24FNO4 — CID 134815533

IUPAC(2Z)-2-[(4-fluorophenyl)methylidene]-4,6-dimethoxy-7-(1-methylpiperidin-4-yl)-1-benzofuran-3-one
SMILESCOc1cc(OC)c(C2CCN(C)CC2)c2c1C(=O)/C(=C/c1ccc(F)cc1)O2
InChIInChI=1S/C23H24FNO4/c1-25-10-8-15(9-11-25)20-17(27-2)13-18(28-3)21-22(26)19(29-23(20)21)12-14-4-6-16(24)7-5-14/h4-7,12-13,15H,8-11H2,1-3H3/b19-12-
InChIKeyOJQCRDGMDHCADL-UNOMPAQXSA-N
MW397.45 g/mol
LogP4.27
Rot. Bonds4

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

(2Z)-2-[(4-fluorophenyl)methylidene]-4,6-dimethoxy-7-(1-methylpiperidin-4-yl)-1-benzofuran-3-one (PubChem CID 134815533) has the molecular formula C23H24FNO4 and a molecular weight of 397.45 g/mol. Its IUPAC name is (2Z)-2-[(4-fluorophenyl)methylidene]-4,6-dimethoxy-7-(1-methylpiperidin-4-yl)-1-benzofuran-3-one.

Molecular Properties

Compound Name(2Z)-2-[(4-fluorophenyl)methylidene]-4,6-dimethoxy-7-(1-methylpiperidin-4-yl)-1-benzofuran-3-one
PubChem CID134815533
Molecular FormulaC23H24FNO4
Molecular Weight397.45 g/mol
Exact Mass397.17
IUPAC Name(2Z)-2-[(4-fluorophenyl)methylidene]-4,6-dimethoxy-7-(1-methylpiperidin-4-yl)-1-benzofuran-3-one
SMILESCOc1cc(OC)c(C2CCN(C)CC2)c2c1C(=O)/C(=C/c1ccc(F)cc1)O2
InChIInChI=1S/C23H24FNO4/c1-25-10-8-15(9-11-25)20-17(27-2)13-18(28-3)21-22(26)19(29-23(20)21)12-14-4-6-16(24)7-5-14/h4-7,12-13,15H,8-11H2,1-3H3/b19-12-
InChIKeyOJQCRDGMDHCADL-UNOMPAQXSA-N
XLogP4.27
TPSA48.00 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500397.45
LogP ≤ 54.27
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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 (2Z)-2-[(4-fluorophenyl)methylidene]-4,6-dimethoxy-7-(1-methylpiperidin-4-yl)-1-benzofuran-3-one?
The IUPAC name of (2Z)-2-[(4-fluorophenyl)methylidene]-4,6-dimethoxy-7-(1-methylpiperidin-4-yl)-1-benzofuran-3-one (CID 134815533) is (2Z)-2-[(4-fluorophenyl)methylidene]-4,6-dimethoxy-7-(1-methylpiperidin-4-yl)-1-benzofuran-3-one.
What is the SMILES notation for (2Z)-2-[(4-fluorophenyl)methylidene]-4,6-dimethoxy-7-(1-methylpiperidin-4-yl)-1-benzofuran-3-one?
The canonical SMILES for (2Z)-2-[(4-fluorophenyl)methylidene]-4,6-dimethoxy-7-(1-methylpiperidin-4-yl)-1-benzofuran-3-one is COc1cc(OC)c(C2CCN(C)CC2)c2c1C(=O)/C(=C/c1ccc(F)cc1)O2.
What is the InChIKey of (2Z)-2-[(4-fluorophenyl)methylidene]-4,6-dimethoxy-7-(1-methylpiperidin-4-yl)-1-benzofuran-3-one?
The InChIKey is OJQCRDGMDHCADL-UNOMPAQXSA-N. The full InChI is InChI=1S/C23H24FNO4/c1-25-10-8-15(9-11-25)20-17(27-2)13-18(28-3)21-22(26)19(29-23(20)21)12-14-4-6-16(24)7-5-14/h4-7,12-13,15H,8-11H2,1-3H3/b19-12-.
What are the key properties of (2Z)-2-[(4-fluorophenyl)methylidene]-4,6-dimethoxy-7-(1-methylpiperidin-4-yl)-1-benzofuran-3-one?
(2Z)-2-[(4-fluorophenyl)methylidene]-4,6-dimethoxy-7-(1-methylpiperidin-4-yl)-1-benzofuran-3-one has a molecular weight of 397.45 g/mol, XLogP of 4.27, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2Z)-2-[(4-fluorophenyl)methylidene]-4,6-dimethoxy-7-(1-methylpiperidin-4-yl)-1-benzofuran-3-one is sourced from PubChem (CID 134815533), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).