(2Z)-7-[(dimethylamino)methyl]-6-hydroxy-2-[(4-propan-2-ylphenyl)methylidene]-1-benzofuran-3-one

C21H23NO3 — CID 7197729

IUPAC(2Z)-7-[(dimethylamino)methyl]-6-hydroxy-2-[(4-propan-2-ylphenyl)methylidene]-1-benzofuran-3-one
SMILESCC(C)c1ccc(/C=C2\Oc3c(ccc(O)c3CN(C)C)C2=O)cc1
InChIInChI=1S/C21H23NO3/c1-13(2)15-7-5-14(6-8-15)11-19-20(24)16-9-10-18(23)17(12-22(3)4)21(16)25-19/h5-11,13,23H,12H2,1-4H3/b19-11-
InChIKeyZQXOMSIWUUQWDQ-ODLFYWEKSA-N
MW337.42 g/mol
LogP4.19
Rot. Bonds4

About (2Z)-7-[(dimethylamino)methyl]-6-hydroxy-2-[(4-propan-2-ylphenyl)methylidene]-1-benzofuran-3-one

(2Z)-7-[(dimethylamino)methyl]-6-hydroxy-2-[(4-propan-2-ylphenyl)methylidene]-1-benzofuran-3-one (PubChem CID 7197729) has the molecular formula C21H23NO3 and a molecular weight of 337.42 g/mol. Its IUPAC name is (2Z)-7-[(dimethylamino)methyl]-6-hydroxy-2-[(4-propan-2-ylphenyl)methylidene]-1-benzofuran-3-one.

Molecular Properties

Compound Name(2Z)-7-[(dimethylamino)methyl]-6-hydroxy-2-[(4-propan-2-ylphenyl)methylidene]-1-benzofuran-3-one
PubChem CID7197729
Molecular FormulaC21H23NO3
Molecular Weight337.42 g/mol
Exact Mass337.17
IUPAC Name(2Z)-7-[(dimethylamino)methyl]-6-hydroxy-2-[(4-propan-2-ylphenyl)methylidene]-1-benzofuran-3-one
SMILESCC(C)c1ccc(/C=C2\Oc3c(ccc(O)c3CN(C)C)C2=O)cc1
InChIInChI=1S/C21H23NO3/c1-13(2)15-7-5-14(6-8-15)11-19-20(24)16-9-10-18(23)17(12-22(3)4)21(16)25-19/h5-11,13,23H,12H2,1-4H3/b19-11-
InChIKeyZQXOMSIWUUQWDQ-ODLFYWEKSA-N
XLogP4.19
TPSA49.77 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500337.42
LogP ≤ 54.19
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'mannich_A(296)', '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)-7-[(dimethylamino)methyl]-6-hydroxy-2-[(4-propan-2-ylphenyl)methylidene]-1-benzofuran-3-one?
The IUPAC name of (2Z)-7-[(dimethylamino)methyl]-6-hydroxy-2-[(4-propan-2-ylphenyl)methylidene]-1-benzofuran-3-one (CID 7197729) is (2Z)-7-[(dimethylamino)methyl]-6-hydroxy-2-[(4-propan-2-ylphenyl)methylidene]-1-benzofuran-3-one.
What is the SMILES notation for (2Z)-7-[(dimethylamino)methyl]-6-hydroxy-2-[(4-propan-2-ylphenyl)methylidene]-1-benzofuran-3-one?
The canonical SMILES for (2Z)-7-[(dimethylamino)methyl]-6-hydroxy-2-[(4-propan-2-ylphenyl)methylidene]-1-benzofuran-3-one is CC(C)c1ccc(/C=C2\Oc3c(ccc(O)c3CN(C)C)C2=O)cc1.
What is the InChIKey of (2Z)-7-[(dimethylamino)methyl]-6-hydroxy-2-[(4-propan-2-ylphenyl)methylidene]-1-benzofuran-3-one?
The InChIKey is ZQXOMSIWUUQWDQ-ODLFYWEKSA-N. The full InChI is InChI=1S/C21H23NO3/c1-13(2)15-7-5-14(6-8-15)11-19-20(24)16-9-10-18(23)17(12-22(3)4)21(16)25-19/h5-11,13,23H,12H2,1-4H3/b19-11-.
What are the key properties of (2Z)-7-[(dimethylamino)methyl]-6-hydroxy-2-[(4-propan-2-ylphenyl)methylidene]-1-benzofuran-3-one?
(2Z)-7-[(dimethylamino)methyl]-6-hydroxy-2-[(4-propan-2-ylphenyl)methylidene]-1-benzofuran-3-one has a molecular weight of 337.42 g/mol, XLogP of 4.19, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2Z)-7-[(dimethylamino)methyl]-6-hydroxy-2-[(4-propan-2-ylphenyl)methylidene]-1-benzofuran-3-one is sourced from PubChem (CID 7197729), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).