(2Z)-5-bromo-2-[(3-ethoxy-4-hydroxyphenyl)methylidene]-1-benzofuran-3-one

C17H13BrO4 — CID 18823442

IUPAC(2Z)-5-bromo-2-[(3-ethoxy-4-hydroxyphenyl)methylidene]-1-benzofuran-3-one
SMILESCCOc1cc(/C=C2\Oc3ccc(Br)cc3C2=O)ccc1O
InChIInChI=1S/C17H13BrO4/c1-2-21-15-7-10(3-5-13(15)19)8-16-17(20)12-9-11(18)4-6-14(12)22-16/h3-9,19H,2H2,1H3/b16-8-
InChIKeyYXPXYQXOOXUZLZ-PXNMLYILSA-N
MW361.19 g/mol
LogP4.17
Rot. Bonds3

About (2Z)-5-bromo-2-[(3-ethoxy-4-hydroxyphenyl)methylidene]-1-benzofuran-3-one

(2Z)-5-bromo-2-[(3-ethoxy-4-hydroxyphenyl)methylidene]-1-benzofuran-3-one (PubChem CID 18823442) has the molecular formula C17H13BrO4 and a molecular weight of 361.19 g/mol. Its IUPAC name is (2Z)-5-bromo-2-[(3-ethoxy-4-hydroxyphenyl)methylidene]-1-benzofuran-3-one.

Molecular Properties

Compound Name(2Z)-5-bromo-2-[(3-ethoxy-4-hydroxyphenyl)methylidene]-1-benzofuran-3-one
PubChem CID18823442
Molecular FormulaC17H13BrO4
Molecular Weight361.19 g/mol
Exact Mass360.00
IUPAC Name(2Z)-5-bromo-2-[(3-ethoxy-4-hydroxyphenyl)methylidene]-1-benzofuran-3-one
SMILESCCOc1cc(/C=C2\Oc3ccc(Br)cc3C2=O)ccc1O
InChIInChI=1S/C17H13BrO4/c1-2-21-15-7-10(3-5-13(15)19)8-16-17(20)12-9-11(18)4-6-14(12)22-16/h3-9,19H,2H2,1H3/b16-8-
InChIKeyYXPXYQXOOXUZLZ-PXNMLYILSA-N
XLogP4.17
TPSA55.76 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500361.19
LogP ≤ 54.17
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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)-5-bromo-2-[(3-ethoxy-4-hydroxyphenyl)methylidene]-1-benzofuran-3-one?
The IUPAC name of (2Z)-5-bromo-2-[(3-ethoxy-4-hydroxyphenyl)methylidene]-1-benzofuran-3-one (CID 18823442) is (2Z)-5-bromo-2-[(3-ethoxy-4-hydroxyphenyl)methylidene]-1-benzofuran-3-one.
What is the SMILES notation for (2Z)-5-bromo-2-[(3-ethoxy-4-hydroxyphenyl)methylidene]-1-benzofuran-3-one?
The canonical SMILES for (2Z)-5-bromo-2-[(3-ethoxy-4-hydroxyphenyl)methylidene]-1-benzofuran-3-one is CCOc1cc(/C=C2\Oc3ccc(Br)cc3C2=O)ccc1O.
What is the InChIKey of (2Z)-5-bromo-2-[(3-ethoxy-4-hydroxyphenyl)methylidene]-1-benzofuran-3-one?
The InChIKey is YXPXYQXOOXUZLZ-PXNMLYILSA-N. The full InChI is InChI=1S/C17H13BrO4/c1-2-21-15-7-10(3-5-13(15)19)8-16-17(20)12-9-11(18)4-6-14(12)22-16/h3-9,19H,2H2,1H3/b16-8-.
What are the key properties of (2Z)-5-bromo-2-[(3-ethoxy-4-hydroxyphenyl)methylidene]-1-benzofuran-3-one?
(2Z)-5-bromo-2-[(3-ethoxy-4-hydroxyphenyl)methylidene]-1-benzofuran-3-one has a molecular weight of 361.19 g/mol, XLogP of 4.17, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2Z)-5-bromo-2-[(3-ethoxy-4-hydroxyphenyl)methylidene]-1-benzofuran-3-one is sourced from PubChem (CID 18823442), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).