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

C17H13BrO4 — CID 75532172

IUPAC(3Z)-3-[(3-bromo-5-ethoxy-4-hydroxyphenyl)methylidene]-1-benzofuran-2-one
SMILESCCOc1cc(/C=C2\C(=O)Oc3ccccc32)cc(Br)c1O
InChIInChI=1S/C17H13BrO4/c1-2-21-15-9-10(8-13(18)16(15)19)7-12-11-5-3-4-6-14(11)22-17(12)20/h3-9,19H,2H2,1H3/b12-7-
InChIKeyZMXXRJFDKKPDLR-GHXNOFRVSA-N
MW361.19 g/mol
LogP4.01
Rot. Bonds3

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

(3Z)-3-[(3-bromo-5-ethoxy-4-hydroxyphenyl)methylidene]-1-benzofuran-2-one (PubChem CID 75532172) has the molecular formula C17H13BrO4 and a molecular weight of 361.19 g/mol. Its IUPAC name is (3Z)-3-[(3-bromo-5-ethoxy-4-hydroxyphenyl)methylidene]-1-benzofuran-2-one.

Molecular Properties

Compound Name(3Z)-3-[(3-bromo-5-ethoxy-4-hydroxyphenyl)methylidene]-1-benzofuran-2-one
PubChem CID75532172
Molecular FormulaC17H13BrO4
Molecular Weight361.19 g/mol
Exact Mass360.00
IUPAC Name(3Z)-3-[(3-bromo-5-ethoxy-4-hydroxyphenyl)methylidene]-1-benzofuran-2-one
SMILESCCOc1cc(/C=C2\C(=O)Oc3ccccc32)cc(Br)c1O
InChIInChI=1S/C17H13BrO4/c1-2-21-15-9-10(8-13(18)16(15)19)7-12-11-5-3-4-6-14(11)22-17(12)20/h3-9,19H,2H2,1H3/b12-7-
InChIKeyZMXXRJFDKKPDLR-GHXNOFRVSA-N
XLogP4.01
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 ≤ 54.01
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

2-[(3-bromo-5-ethoxy-4-hydroxyphenyl)methylidene]-1-benzothiophen-3-one
CID 2860257
5-[(3-bromo-5-ethoxy-4-hydroxyphenyl)methylidene]imidazolidine-2,4-dione
CID 3938732
(5E)-5-[(3-bromo-5-ethoxy-4-hydroxyphenyl)methylidene]-1-(2-methylphenyl)-2-sulfanylidene-1,3-diazinane-4,6-dione
CID 126259408
(4E)-4-[(3-bromo-5-ethoxy-4-methoxyphenyl)methylidene]isoquinoline-1,3-dione
CID 46636220
(4Z)-4-[(3-bromo-5-ethoxy-4-hydroxyphenyl)methylidene]-1-(3-methylphenyl)pyrazolidine-3,5-dione
CID 1310862
5-[(3-bromo-5-ethoxy-4-hydroxyphenyl)methylidene]-2-phenylimino-1,3-thiazolidin-4-one
CID 135414214
(5E)-5-[(3-bromo-5-ethoxy-4-hydroxyphenyl)methylidene]-3-phenyl-2-sulfanylidene-1,3-thiazolidin-4-one
CID 1351076
(4E)-2-(2-bromophenyl)-4-[(3-ethoxy-4-hydroxyphenyl)methylidene]-1,3-oxazol-5-one
CID 94832007
2-bromo-6-ethoxy-4-(hydroxyiminomethyl)phenol
CID 4155437
(4E)-4-[(3-bromo-5-ethoxy-4-hydroxyphenyl)methylidene]-5-methyl-2-(2,3,4,5,6-pentafluorophenyl)pyrazol-3-one
CID 137150926
(5E)-5-[(3-bromo-5-ethoxy-4-hydroxyphenyl)methylidene]-1-(2,3-dimethylphenyl)-2-sulfanylidene-1,3-diazinane-4,6-dione
CID 5431376
3-(3-bromo-5-ethoxy-4-hydroxyphenyl)prop-2-enamide
CID 169482858

Frequently Asked Questions

What is the IUPAC name of (3Z)-3-[(3-bromo-5-ethoxy-4-hydroxyphenyl)methylidene]-1-benzofuran-2-one?
The IUPAC name of (3Z)-3-[(3-bromo-5-ethoxy-4-hydroxyphenyl)methylidene]-1-benzofuran-2-one (CID 75532172) is (3Z)-3-[(3-bromo-5-ethoxy-4-hydroxyphenyl)methylidene]-1-benzofuran-2-one.
What is the SMILES notation for (3Z)-3-[(3-bromo-5-ethoxy-4-hydroxyphenyl)methylidene]-1-benzofuran-2-one?
The canonical SMILES for (3Z)-3-[(3-bromo-5-ethoxy-4-hydroxyphenyl)methylidene]-1-benzofuran-2-one is CCOc1cc(/C=C2\C(=O)Oc3ccccc32)cc(Br)c1O.
What is the InChIKey of (3Z)-3-[(3-bromo-5-ethoxy-4-hydroxyphenyl)methylidene]-1-benzofuran-2-one?
The InChIKey is ZMXXRJFDKKPDLR-GHXNOFRVSA-N. The full InChI is InChI=1S/C17H13BrO4/c1-2-21-15-9-10(8-13(18)16(15)19)7-12-11-5-3-4-6-14(11)22-17(12)20/h3-9,19H,2H2,1H3/b12-7-.
What are the key properties of (3Z)-3-[(3-bromo-5-ethoxy-4-hydroxyphenyl)methylidene]-1-benzofuran-2-one?
(3Z)-3-[(3-bromo-5-ethoxy-4-hydroxyphenyl)methylidene]-1-benzofuran-2-one has a molecular weight of 361.19 g/mol, XLogP of 4.01, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (3Z)-3-[(3-bromo-5-ethoxy-4-hydroxyphenyl)methylidene]-1-benzofuran-2-one is sourced from PubChem (CID 75532172), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).