6,7-dihydroxy-2-[(2,3,5,6-tetrafluorophenyl)methylidene]-1-benzofuran-3-one

C15H6F4O4 — CID 91518772

IUPAC6,7-dihydroxy-2-[(2,3,5,6-tetrafluorophenyl)methylidene]-1-benzofuran-3-one
SMILESO=C1C(=Cc2c(F)c(F)cc(F)c2F)Oc2c1ccc(O)c2O
InChIInChI=1S/C15H6F4O4/c16-7-4-8(17)12(19)6(11(7)18)3-10-13(21)5-1-2-9(20)14(22)15(5)23-10/h1-4,20,22H
InChIKeyQKMSNGNQQNORMF-UHFFFAOYSA-N
MW326.20 g/mol
LogP3.27
Rot. Bonds1

About 6,7-dihydroxy-2-[(2,3,5,6-tetrafluorophenyl)methylidene]-1-benzofuran-3-one

6,7-dihydroxy-2-[(2,3,5,6-tetrafluorophenyl)methylidene]-1-benzofuran-3-one (PubChem CID 91518772) has the molecular formula C15H6F4O4 and a molecular weight of 326.20 g/mol. Its IUPAC name is 6,7-dihydroxy-2-[(2,3,5,6-tetrafluorophenyl)methylidene]-1-benzofuran-3-one.

Molecular Properties

Compound Name6,7-dihydroxy-2-[(2,3,5,6-tetrafluorophenyl)methylidene]-1-benzofuran-3-one
PubChem CID91518772
Molecular FormulaC15H6F4O4
Molecular Weight326.20 g/mol
Exact Mass326.02
IUPAC Name6,7-dihydroxy-2-[(2,3,5,6-tetrafluorophenyl)methylidene]-1-benzofuran-3-one
SMILESO=C1C(=Cc2c(F)c(F)cc(F)c2F)Oc2c1ccc(O)c2O
InChIInChI=1S/C15H6F4O4/c16-7-4-8(17)12(19)6(11(7)18)3-10-13(21)5-1-2-9(20)14(22)15(5)23-10/h1-4,20,22H
InChIKeyQKMSNGNQQNORMF-UHFFFAOYSA-N
XLogP3.27
TPSA66.76 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500326.20
LogP ≤ 53.27
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'catechol_A(92)', 'substructure': 'N/A'}, {'alert_name': 'catechol', 'substructure': 'N/A'}, {'alert_name': 'halogenated_ring_1', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 6,7-dihydroxy-2-[(2,3,5,6-tetrafluorophenyl)methylidene]-1-benzofuran-3-one?
The IUPAC name of 6,7-dihydroxy-2-[(2,3,5,6-tetrafluorophenyl)methylidene]-1-benzofuran-3-one (CID 91518772) is 6,7-dihydroxy-2-[(2,3,5,6-tetrafluorophenyl)methylidene]-1-benzofuran-3-one.
What is the SMILES notation for 6,7-dihydroxy-2-[(2,3,5,6-tetrafluorophenyl)methylidene]-1-benzofuran-3-one?
The canonical SMILES for 6,7-dihydroxy-2-[(2,3,5,6-tetrafluorophenyl)methylidene]-1-benzofuran-3-one is O=C1C(=Cc2c(F)c(F)cc(F)c2F)Oc2c1ccc(O)c2O.
What is the InChIKey of 6,7-dihydroxy-2-[(2,3,5,6-tetrafluorophenyl)methylidene]-1-benzofuran-3-one?
The InChIKey is QKMSNGNQQNORMF-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H6F4O4/c16-7-4-8(17)12(19)6(11(7)18)3-10-13(21)5-1-2-9(20)14(22)15(5)23-10/h1-4,20,22H.
What are the key properties of 6,7-dihydroxy-2-[(2,3,5,6-tetrafluorophenyl)methylidene]-1-benzofuran-3-one?
6,7-dihydroxy-2-[(2,3,5,6-tetrafluorophenyl)methylidene]-1-benzofuran-3-one has a molecular weight of 326.20 g/mol, XLogP of 3.27, 1 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 6,7-dihydroxy-2-[(2,3,5,6-tetrafluorophenyl)methylidene]-1-benzofuran-3-one is sourced from PubChem (CID 91518772), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).