(4E)-7-fluoro-4-[(3-hydroxyphenyl)methylidene]-2,3-dihydro-1-benzoxepin-5-one

C17H13FO3 — CID 24650428

IUPAC(4E)-7-fluoro-4-[(3-hydroxyphenyl)methylidene]-2,3-dihydro-1-benzoxepin-5-one
SMILESO=C1/C(=C/c2cccc(O)c2)CCOc2ccc(F)cc21
InChIInChI=1S/C17H13FO3/c18-13-4-5-16-15(10-13)17(20)12(6-7-21-16)8-11-2-1-3-14(19)9-11/h1-5,8-10,19H,6-7H2/b12-8+
InChIKeyUOGKILOFKXOELZ-XYOKQWHBSA-N
MW284.29 g/mol
LogP3.58
Rot. Bonds1

About (4E)-7-fluoro-4-[(3-hydroxyphenyl)methylidene]-2,3-dihydro-1-benzoxepin-5-one

(4E)-7-fluoro-4-[(3-hydroxyphenyl)methylidene]-2,3-dihydro-1-benzoxepin-5-one (PubChem CID 24650428) has the molecular formula C17H13FO3 and a molecular weight of 284.29 g/mol. Its IUPAC name is (4E)-7-fluoro-4-[(3-hydroxyphenyl)methylidene]-2,3-dihydro-1-benzoxepin-5-one.

Molecular Properties

Compound Name(4E)-7-fluoro-4-[(3-hydroxyphenyl)methylidene]-2,3-dihydro-1-benzoxepin-5-one
PubChem CID24650428
Molecular FormulaC17H13FO3
Molecular Weight284.29 g/mol
Exact Mass284.08
IUPAC Name(4E)-7-fluoro-4-[(3-hydroxyphenyl)methylidene]-2,3-dihydro-1-benzoxepin-5-one
SMILESO=C1/C(=C/c2cccc(O)c2)CCOc2ccc(F)cc21
InChIInChI=1S/C17H13FO3/c18-13-4-5-16-15(10-13)17(20)12(6-7-21-16)8-11-2-1-3-14(19)9-11/h1-5,8-10,19H,6-7H2/b12-8+
InChIKeyUOGKILOFKXOELZ-XYOKQWHBSA-N
XLogP3.58
TPSA46.53 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500284.29
LogP ≤ 53.58
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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 (4E)-7-fluoro-4-[(3-hydroxyphenyl)methylidene]-2,3-dihydro-1-benzoxepin-5-one?
The IUPAC name of (4E)-7-fluoro-4-[(3-hydroxyphenyl)methylidene]-2,3-dihydro-1-benzoxepin-5-one (CID 24650428) is (4E)-7-fluoro-4-[(3-hydroxyphenyl)methylidene]-2,3-dihydro-1-benzoxepin-5-one.
What is the SMILES notation for (4E)-7-fluoro-4-[(3-hydroxyphenyl)methylidene]-2,3-dihydro-1-benzoxepin-5-one?
The canonical SMILES for (4E)-7-fluoro-4-[(3-hydroxyphenyl)methylidene]-2,3-dihydro-1-benzoxepin-5-one is O=C1/C(=C/c2cccc(O)c2)CCOc2ccc(F)cc21.
What is the InChIKey of (4E)-7-fluoro-4-[(3-hydroxyphenyl)methylidene]-2,3-dihydro-1-benzoxepin-5-one?
The InChIKey is UOGKILOFKXOELZ-XYOKQWHBSA-N. The full InChI is InChI=1S/C17H13FO3/c18-13-4-5-16-15(10-13)17(20)12(6-7-21-16)8-11-2-1-3-14(19)9-11/h1-5,8-10,19H,6-7H2/b12-8+.
What are the key properties of (4E)-7-fluoro-4-[(3-hydroxyphenyl)methylidene]-2,3-dihydro-1-benzoxepin-5-one?
(4E)-7-fluoro-4-[(3-hydroxyphenyl)methylidene]-2,3-dihydro-1-benzoxepin-5-one has a molecular weight of 284.29 g/mol, XLogP of 3.58, 1 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (4E)-7-fluoro-4-[(3-hydroxyphenyl)methylidene]-2,3-dihydro-1-benzoxepin-5-one is sourced from PubChem (CID 24650428), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).