(2E)-2-[[4-(diethylamino)phenyl]methylidene]-6,7-dihydroxy-1-benzofuran-3-one

C19H19NO4 — CID 808704

IUPAC(2E)-2-[[4-(diethylamino)phenyl]methylidene]-6,7-dihydroxy-1-benzofuran-3-one
SMILESCCN(CC)c1ccc(/C=C2/Oc3c(ccc(O)c3O)C2=O)cc1
InChIInChI=1S/C19H19NO4/c1-3-20(4-2)13-7-5-12(6-8-13)11-16-17(22)14-9-10-15(21)18(23)19(14)24-16/h5-11,21,23H,3-4H2,1-2H3/b16-11+
InChIKeyFIJOFUUQGBYKPA-LFIBNONCSA-N
MW325.36 g/mol
LogP3.56
Rot. Bonds4

About (2E)-2-[[4-(diethylamino)phenyl]methylidene]-6,7-dihydroxy-1-benzofuran-3-one

(2E)-2-[[4-(diethylamino)phenyl]methylidene]-6,7-dihydroxy-1-benzofuran-3-one (PubChem CID 808704) has the molecular formula C19H19NO4 and a molecular weight of 325.36 g/mol. Its IUPAC name is (2E)-2-[[4-(diethylamino)phenyl]methylidene]-6,7-dihydroxy-1-benzofuran-3-one.

Molecular Properties

Compound Name(2E)-2-[[4-(diethylamino)phenyl]methylidene]-6,7-dihydroxy-1-benzofuran-3-one
PubChem CID808704
Molecular FormulaC19H19NO4
Molecular Weight325.36 g/mol
Exact Mass325.13
IUPAC Name(2E)-2-[[4-(diethylamino)phenyl]methylidene]-6,7-dihydroxy-1-benzofuran-3-one
SMILESCCN(CC)c1ccc(/C=C2/Oc3c(ccc(O)c3O)C2=O)cc1
InChIInChI=1S/C19H19NO4/c1-3-20(4-2)13-7-5-12(6-8-13)11-16-17(22)14-9-10-15(21)18(23)19(14)24-16/h5-11,21,23H,3-4H2,1-2H3/b16-11+
InChIKeyFIJOFUUQGBYKPA-LFIBNONCSA-N
XLogP3.56
TPSA70.00 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500325.36
LogP ≤ 53.56
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_B(251)', 'substructure': 'N/A'}, {'alert_name': 'catechol_A(92)', 'substructure': 'N/A'}, {'alert_name': 'catechol', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (2E)-2-[[4-(diethylamino)phenyl]methylidene]-6,7-dihydroxy-1-benzofuran-3-one?
The IUPAC name of (2E)-2-[[4-(diethylamino)phenyl]methylidene]-6,7-dihydroxy-1-benzofuran-3-one (CID 808704) is (2E)-2-[[4-(diethylamino)phenyl]methylidene]-6,7-dihydroxy-1-benzofuran-3-one.
What is the SMILES notation for (2E)-2-[[4-(diethylamino)phenyl]methylidene]-6,7-dihydroxy-1-benzofuran-3-one?
The canonical SMILES for (2E)-2-[[4-(diethylamino)phenyl]methylidene]-6,7-dihydroxy-1-benzofuran-3-one is CCN(CC)c1ccc(/C=C2/Oc3c(ccc(O)c3O)C2=O)cc1.
What is the InChIKey of (2E)-2-[[4-(diethylamino)phenyl]methylidene]-6,7-dihydroxy-1-benzofuran-3-one?
The InChIKey is FIJOFUUQGBYKPA-LFIBNONCSA-N. The full InChI is InChI=1S/C19H19NO4/c1-3-20(4-2)13-7-5-12(6-8-13)11-16-17(22)14-9-10-15(21)18(23)19(14)24-16/h5-11,21,23H,3-4H2,1-2H3/b16-11+.
What are the key properties of (2E)-2-[[4-(diethylamino)phenyl]methylidene]-6,7-dihydroxy-1-benzofuran-3-one?
(2E)-2-[[4-(diethylamino)phenyl]methylidene]-6,7-dihydroxy-1-benzofuran-3-one has a molecular weight of 325.36 g/mol, XLogP of 3.56, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2E)-2-[[4-(diethylamino)phenyl]methylidene]-6,7-dihydroxy-1-benzofuran-3-one is sourced from PubChem (CID 808704), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).