2-[(3,5-dibromo-4-hydroxyphenyl)methylidene]-6-hydroxy-1-benzofuran-3-one

C15H8Br2O4 — CID 171131608

IUPAC2-[(3,5-dibromo-4-hydroxyphenyl)methylidene]-6-hydroxy-1-benzofuran-3-one
SMILESO=C1C(=Cc2cc(Br)c(O)c(Br)c2)Oc2cc(O)ccc21
InChIInChI=1S/C15H8Br2O4/c16-10-3-7(4-11(17)15(10)20)5-13-14(19)9-2-1-8(18)6-12(9)21-13/h1-6,18,20H
InChIKeyAYCGANSSFCXUQN-UHFFFAOYSA-N
MW412.03 g/mol
LogP4.24
Rot. Bonds1

About 2-[(3,5-dibromo-4-hydroxyphenyl)methylidene]-6-hydroxy-1-benzofuran-3-one

2-[(3,5-dibromo-4-hydroxyphenyl)methylidene]-6-hydroxy-1-benzofuran-3-one (PubChem CID 171131608) has the molecular formula C15H8Br2O4 and a molecular weight of 412.03 g/mol. Its IUPAC name is 2-[(3,5-dibromo-4-hydroxyphenyl)methylidene]-6-hydroxy-1-benzofuran-3-one.

Molecular Properties

Compound Name2-[(3,5-dibromo-4-hydroxyphenyl)methylidene]-6-hydroxy-1-benzofuran-3-one
PubChem CID171131608
Molecular FormulaC15H8Br2O4
Molecular Weight412.03 g/mol
Exact Mass409.88
IUPAC Name2-[(3,5-dibromo-4-hydroxyphenyl)methylidene]-6-hydroxy-1-benzofuran-3-one
SMILESO=C1C(=Cc2cc(Br)c(O)c(Br)c2)Oc2cc(O)ccc21
InChIInChI=1S/C15H8Br2O4/c16-10-3-7(4-11(17)15(10)20)5-13-14(19)9-2-1-8(18)6-12(9)21-13/h1-6,18,20H
InChIKeyAYCGANSSFCXUQN-UHFFFAOYSA-N
XLogP4.24
TPSA66.76 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500412.03
LogP ≤ 54.24
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

(2Z)-2-[(3-bromophenyl)methylidene]-6-hydroxy-1-benzofuran-3-one
CID 941626
(2Z)-2-[(3,4-dimethylphenyl)methylidene]-6-hydroxy-1-benzofuran-3-one
CID 47241499
(2Z)-2-[(2-aminopyrimidin-5-yl)methylidene]-6-hydroxy-1-benzofuran-3-one
CID 163286903
(2Z)-2-[(4-bromophenyl)methylidene]-5-hydroxy-1-benzofuran-3-one
CID 50905816
2-[(4-hydroxyphenyl)methylidene]-6-methoxy-1-benzofuran-3-one
CID 578349
(2E)-2-(furan-2-ylmethylidene)-6-hydroxy-1-benzofuran-3-one
CID 908039
6-hydroxy-2-[(4-hydroxy-3-nitrophenyl)methylidene]-1-benzofuran-3-one
CID 4523806
2-[(5-bromo-2-methoxyphenyl)methylidene]-6-hydroxy-1-benzofuran-3-one
CID 3689060
6-hydroxy-2-[(4-hydroxynaphthalen-1-yl)methylidene]-1-benzofuran-3-one
CID 175976907
2-[(2,4-dichlorophenyl)methylidene]-6-hydroxy-1-benzofuran-3-one
CID 943159
4-[(Z)-(6-hydroxy-3-oxo-1-benzofuran-2-ylidene)methyl]-2-methoxy-6-nitrophenolate
CID 11984826
(2Z)-6-hydroxy-2-[(1-propylpyrazol-4-yl)methylidene]-1-benzofuran-3-one
CID 129452357

Frequently Asked Questions

What is the IUPAC name of 2-[(3,5-dibromo-4-hydroxyphenyl)methylidene]-6-hydroxy-1-benzofuran-3-one?
The IUPAC name of 2-[(3,5-dibromo-4-hydroxyphenyl)methylidene]-6-hydroxy-1-benzofuran-3-one (CID 171131608) is 2-[(3,5-dibromo-4-hydroxyphenyl)methylidene]-6-hydroxy-1-benzofuran-3-one.
What is the SMILES notation for 2-[(3,5-dibromo-4-hydroxyphenyl)methylidene]-6-hydroxy-1-benzofuran-3-one?
The canonical SMILES for 2-[(3,5-dibromo-4-hydroxyphenyl)methylidene]-6-hydroxy-1-benzofuran-3-one is O=C1C(=Cc2cc(Br)c(O)c(Br)c2)Oc2cc(O)ccc21.
What is the InChIKey of 2-[(3,5-dibromo-4-hydroxyphenyl)methylidene]-6-hydroxy-1-benzofuran-3-one?
The InChIKey is AYCGANSSFCXUQN-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H8Br2O4/c16-10-3-7(4-11(17)15(10)20)5-13-14(19)9-2-1-8(18)6-12(9)21-13/h1-6,18,20H.
What are the key properties of 2-[(3,5-dibromo-4-hydroxyphenyl)methylidene]-6-hydroxy-1-benzofuran-3-one?
2-[(3,5-dibromo-4-hydroxyphenyl)methylidene]-6-hydroxy-1-benzofuran-3-one has a molecular weight of 412.03 g/mol, XLogP of 4.24, 1 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(3,5-dibromo-4-hydroxyphenyl)methylidene]-6-hydroxy-1-benzofuran-3-one is sourced from PubChem (CID 171131608), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).