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

C18H15FO3 — CID 24650425

IUPAC(4E)-7-fluoro-4-[(3-methoxyphenyl)methylidene]-2,3-dihydro-1-benzoxepin-5-one
SMILESCOc1cccc(/C=C2\CCOc3ccc(F)cc3C2=O)c1
InChIInChI=1S/C18H15FO3/c1-21-15-4-2-3-12(10-15)9-13-7-8-22-17-6-5-14(19)11-16(17)18(13)20/h2-6,9-11H,7-8H2,1H3/b13-9+
InChIKeyOCKCDBCLGRIHRX-UKTHLTGXSA-N
MW298.31 g/mol
LogP3.88
Rot. Bonds2

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

(4E)-7-fluoro-4-[(3-methoxyphenyl)methylidene]-2,3-dihydro-1-benzoxepin-5-one (PubChem CID 24650425) has the molecular formula C18H15FO3 and a molecular weight of 298.31 g/mol. Its IUPAC name is (4E)-7-fluoro-4-[(3-methoxyphenyl)methylidene]-2,3-dihydro-1-benzoxepin-5-one.

Molecular Properties

Compound Name(4E)-7-fluoro-4-[(3-methoxyphenyl)methylidene]-2,3-dihydro-1-benzoxepin-5-one
PubChem CID24650425
Molecular FormulaC18H15FO3
Molecular Weight298.31 g/mol
Exact Mass298.10
IUPAC Name(4E)-7-fluoro-4-[(3-methoxyphenyl)methylidene]-2,3-dihydro-1-benzoxepin-5-one
SMILESCOc1cccc(/C=C2\CCOc3ccc(F)cc3C2=O)c1
InChIInChI=1S/C18H15FO3/c1-21-15-4-2-3-12(10-15)9-13-7-8-22-17-6-5-14(19)11-16(17)18(13)20/h2-6,9-11H,7-8H2,1H3/b13-9+
InChIKeyOCKCDBCLGRIHRX-UKTHLTGXSA-N
XLogP3.88
TPSA35.53 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500298.31
LogP ≤ 53.88
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

(4E)-7-fluoro-4-[(3-hydroxyphenyl)methylidene]-2,3-dihydro-1-benzoxepin-5-one
CID 24650428
(4Z)-7-fluoro-4-[(3-hydroxy-4-methoxyphenyl)methylidene]-2,3-dihydro-1-benzoxepin-5-one
CID 94189241
(4E)-4-[(3-ethoxy-4-methoxyphenyl)methylidene]-7-fluoro-2,3-dihydro-1-benzoxepin-5-one
CID 24650439
2-[4-[(E)-(7-fluoro-5-oxo-2,3-dihydro-1-benzoxepin-4-ylidene)methyl]-2-methoxyphenoxy]acetonitrile
CID 24650441
2-[(3-methoxyphenyl)methylidene]-5-methylidenecyclopentan-1-one
CID 67064982
(3E)-6-methoxy-3-[(4-methoxyphenyl)methylidene]chromen-4-one
CID 6449188
(3E)-6-methoxy-3-[(4-methylsulfanylphenyl)methylidene]chromen-4-one
CID 24662432
(3E)-1-[(1S)-1-(4-fluorophenyl)ethyl]-3-[(3-methoxyphenyl)methylidene]piperidin-2-one
CID 141192981
2-[(3-chlorophenyl)methylidene]-5-methoxy-3H-inden-1-one
CID 175387441
(2E)-6-methoxy-2-[(3-nitrophenyl)methylidene]-3,4-dihydronaphthalen-1-one
CID 2054595
(3E)-3-[(3-hydroxy-4-methoxyphenyl)methylidene]-6-methoxychromen-4-one
CID 24662437
N-[3-[(Z)-(3-fluoro-8-methoxy-6H-benzo[c][1]benzoxepin-11-ylidene)methyl]phenyl]methanesulfonamide
CID 59770483

Frequently Asked Questions

What is the IUPAC name of (4E)-7-fluoro-4-[(3-methoxyphenyl)methylidene]-2,3-dihydro-1-benzoxepin-5-one?
The IUPAC name of (4E)-7-fluoro-4-[(3-methoxyphenyl)methylidene]-2,3-dihydro-1-benzoxepin-5-one (CID 24650425) is (4E)-7-fluoro-4-[(3-methoxyphenyl)methylidene]-2,3-dihydro-1-benzoxepin-5-one.
What is the SMILES notation for (4E)-7-fluoro-4-[(3-methoxyphenyl)methylidene]-2,3-dihydro-1-benzoxepin-5-one?
The canonical SMILES for (4E)-7-fluoro-4-[(3-methoxyphenyl)methylidene]-2,3-dihydro-1-benzoxepin-5-one is COc1cccc(/C=C2\CCOc3ccc(F)cc3C2=O)c1.
What is the InChIKey of (4E)-7-fluoro-4-[(3-methoxyphenyl)methylidene]-2,3-dihydro-1-benzoxepin-5-one?
The InChIKey is OCKCDBCLGRIHRX-UKTHLTGXSA-N. The full InChI is InChI=1S/C18H15FO3/c1-21-15-4-2-3-12(10-15)9-13-7-8-22-17-6-5-14(19)11-16(17)18(13)20/h2-6,9-11H,7-8H2,1H3/b13-9+.
What are the key properties of (4E)-7-fluoro-4-[(3-methoxyphenyl)methylidene]-2,3-dihydro-1-benzoxepin-5-one?
(4E)-7-fluoro-4-[(3-methoxyphenyl)methylidene]-2,3-dihydro-1-benzoxepin-5-one has a molecular weight of 298.31 g/mol, XLogP of 3.88, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (4E)-7-fluoro-4-[(3-methoxyphenyl)methylidene]-2,3-dihydro-1-benzoxepin-5-one is sourced from PubChem (CID 24650425), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).