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

C20H19FO4 — CID 24650439

IUPAC(4E)-4-[(3-ethoxy-4-methoxyphenyl)methylidene]-7-fluoro-2,3-dihydro-1-benzoxepin-5-one
SMILESCCOc1cc(/C=C2\CCOc3ccc(F)cc3C2=O)ccc1OC
InChIInChI=1S/C20H19FO4/c1-3-24-19-11-13(4-6-18(19)23-2)10-14-8-9-25-17-7-5-15(21)12-16(17)20(14)22/h4-7,10-12H,3,8-9H2,1-2H3/b14-10+
InChIKeyVKPFHYRZMYALMF-GXDHUFHOSA-N
MW342.37 g/mol
LogP4.28
Rot. Bonds4

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

(4E)-4-[(3-ethoxy-4-methoxyphenyl)methylidene]-7-fluoro-2,3-dihydro-1-benzoxepin-5-one (PubChem CID 24650439) has the molecular formula C20H19FO4 and a molecular weight of 342.37 g/mol. Its IUPAC name is (4E)-4-[(3-ethoxy-4-methoxyphenyl)methylidene]-7-fluoro-2,3-dihydro-1-benzoxepin-5-one.

Molecular Properties

Compound Name(4E)-4-[(3-ethoxy-4-methoxyphenyl)methylidene]-7-fluoro-2,3-dihydro-1-benzoxepin-5-one
PubChem CID24650439
Molecular FormulaC20H19FO4
Molecular Weight342.37 g/mol
Exact Mass342.13
IUPAC Name(4E)-4-[(3-ethoxy-4-methoxyphenyl)methylidene]-7-fluoro-2,3-dihydro-1-benzoxepin-5-one
SMILESCCOc1cc(/C=C2\CCOc3ccc(F)cc3C2=O)ccc1OC
InChIInChI=1S/C20H19FO4/c1-3-24-19-11-13(4-6-18(19)23-2)10-14-8-9-25-17-7-5-15(21)12-16(17)20(14)22/h4-7,10-12H,3,8-9H2,1-2H3/b14-10+
InChIKeyVKPFHYRZMYALMF-GXDHUFHOSA-N
XLogP4.28
TPSA44.76 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500342.37
LogP ≤ 54.28
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

2-[4-[(E)-(7-fluoro-5-oxo-2,3-dihydro-1-benzoxepin-4-ylidene)methyl]-2-methoxyphenoxy]acetonitrile
CID 24650441
(4Z)-7-fluoro-4-[(3-hydroxy-4-methoxyphenyl)methylidene]-2,3-dihydro-1-benzoxepin-5-one
CID 94189241
(4E)-7-fluoro-4-[(3-methoxyphenyl)methylidene]-2,3-dihydro-1-benzoxepin-5-one
CID 24650425
(4E)-7-fluoro-4-[(3-hydroxyphenyl)methylidene]-2,3-dihydro-1-benzoxepin-5-one
CID 24650428
(2E)-2-[(3-ethoxy-4-methoxyphenyl)methylidene]-4-hydroxy-3H-inden-1-one
CID 24583137
2-[(3,4-diethoxyphenyl)methylidene]-6-hydroxy-3,4-dihydronaphthalen-1-one
CID 75946858
(3E)-3-[[4-(difluoromethoxy)-3-ethoxyphenyl]methylidene]chromen-4-one
CID 8861996
(3E)-3-[(4-ethoxyphenyl)methylidene]-6-methoxychromen-4-one
CID 31762948
3-[(4-ethoxyphenyl)methylidene]-6-methoxychromen-4-one
CID 74618182
2-[2-ethoxy-4-[(E)-(6-methoxy-1-oxo-3,4-dihydronaphthalen-2-ylidene)methyl]phenoxy]-N,N-di(propan-2-yl)acetamide
CID 16555399
(3E)-6-bromo-3-[(3-fluoro-4-methoxyphenyl)methylidene]chromen-4-one
CID 31247389
(2E)-2-[(3-ethoxy-4-hydroxyphenyl)methylidene]-6-methoxy-3,4-dihydronaphthalen-1-one
CID 9447281

Frequently Asked Questions

What is the IUPAC name of (4E)-4-[(3-ethoxy-4-methoxyphenyl)methylidene]-7-fluoro-2,3-dihydro-1-benzoxepin-5-one?
The IUPAC name of (4E)-4-[(3-ethoxy-4-methoxyphenyl)methylidene]-7-fluoro-2,3-dihydro-1-benzoxepin-5-one (CID 24650439) is (4E)-4-[(3-ethoxy-4-methoxyphenyl)methylidene]-7-fluoro-2,3-dihydro-1-benzoxepin-5-one.
What is the SMILES notation for (4E)-4-[(3-ethoxy-4-methoxyphenyl)methylidene]-7-fluoro-2,3-dihydro-1-benzoxepin-5-one?
The canonical SMILES for (4E)-4-[(3-ethoxy-4-methoxyphenyl)methylidene]-7-fluoro-2,3-dihydro-1-benzoxepin-5-one is CCOc1cc(/C=C2\CCOc3ccc(F)cc3C2=O)ccc1OC.
What is the InChIKey of (4E)-4-[(3-ethoxy-4-methoxyphenyl)methylidene]-7-fluoro-2,3-dihydro-1-benzoxepin-5-one?
The InChIKey is VKPFHYRZMYALMF-GXDHUFHOSA-N. The full InChI is InChI=1S/C20H19FO4/c1-3-24-19-11-13(4-6-18(19)23-2)10-14-8-9-25-17-7-5-15(21)12-16(17)20(14)22/h4-7,10-12H,3,8-9H2,1-2H3/b14-10+.
What are the key properties of (4E)-4-[(3-ethoxy-4-methoxyphenyl)methylidene]-7-fluoro-2,3-dihydro-1-benzoxepin-5-one?
(4E)-4-[(3-ethoxy-4-methoxyphenyl)methylidene]-7-fluoro-2,3-dihydro-1-benzoxepin-5-one has a molecular weight of 342.37 g/mol, XLogP of 4.28, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (4E)-4-[(3-ethoxy-4-methoxyphenyl)methylidene]-7-fluoro-2,3-dihydro-1-benzoxepin-5-one is sourced from PubChem (CID 24650439), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).