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

C18H15FO4 — CID 94189241

IUPAC(4Z)-7-fluoro-4-[(3-hydroxy-4-methoxyphenyl)methylidene]-2,3-dihydro-1-benzoxepin-5-one
SMILESCOc1ccc(/C=C2/CCOc3ccc(F)cc3C2=O)cc1O
InChIInChI=1S/C18H15FO4/c1-22-17-4-2-11(9-15(17)20)8-12-6-7-23-16-5-3-13(19)10-14(16)18(12)21/h2-5,8-10,20H,6-7H2,1H3/b12-8-
InChIKeyJXGMAFZOKDPASD-WQLSENKSSA-N
MW314.31 g/mol
LogP3.59
Rot. Bonds2

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

(4Z)-7-fluoro-4-[(3-hydroxy-4-methoxyphenyl)methylidene]-2,3-dihydro-1-benzoxepin-5-one (PubChem CID 94189241) has the molecular formula C18H15FO4 and a molecular weight of 314.31 g/mol. Its IUPAC name is (4Z)-7-fluoro-4-[(3-hydroxy-4-methoxyphenyl)methylidene]-2,3-dihydro-1-benzoxepin-5-one.

Molecular Properties

Compound Name(4Z)-7-fluoro-4-[(3-hydroxy-4-methoxyphenyl)methylidene]-2,3-dihydro-1-benzoxepin-5-one
PubChem CID94189241
Molecular FormulaC18H15FO4
Molecular Weight314.31 g/mol
Exact Mass314.10
IUPAC Name(4Z)-7-fluoro-4-[(3-hydroxy-4-methoxyphenyl)methylidene]-2,3-dihydro-1-benzoxepin-5-one
SMILESCOc1ccc(/C=C2/CCOc3ccc(F)cc3C2=O)cc1O
InChIInChI=1S/C18H15FO4/c1-22-17-4-2-11(9-15(17)20)8-12-6-7-23-16-5-3-13(19)10-14(16)18(12)21/h2-5,8-10,20H,6-7H2,1H3/b12-8-
InChIKeyJXGMAFZOKDPASD-WQLSENKSSA-N
XLogP3.59
TPSA55.76 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500314.31
LogP ≤ 53.59
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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Related Compounds

(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
(4E)-7-fluoro-4-[(3-hydroxyphenyl)methylidene]-2,3-dihydro-1-benzoxepin-5-one
CID 24650428
(4E)-7-fluoro-4-[(3-methoxyphenyl)methylidene]-2,3-dihydro-1-benzoxepin-5-one
CID 24650425
(3E)-3-[(3-hydroxy-4-methoxyphenyl)methylidene]-6-methoxychromen-4-one
CID 24662437
(2E,6E)-2-[(3-hydroxy-4-methoxyphenyl)methylidene]-6-[(4-hydroxy-3-methoxyphenyl)methylidene]cyclohexan-1-one
CID 122378834
(3E)-7-ethoxy-3-[(3-hydroxy-4-methoxyphenyl)methylidene]chromen-4-one
CID 24987392
(2Z)-2-[(3-hydroxy-4-methoxyphenyl)methylidene]-5,6-dimethoxy-3H-inden-1-one
CID 71754473
6-fluoro-3-[(3-hydroxy-4-methoxyphenyl)methylidene]-1H-indol-2-one
CID 66985431
(3E)-6-bromo-3-[(3-fluoro-4-methoxyphenyl)methylidene]chromen-4-one
CID 31247389
2,6-bis[(4-hydroxy-3-methoxyphenyl)methylidene]cyclohexan-1-one
CID 11366
(6E)-2,6-bis[(4-hydroxy-3-methoxyphenyl)methylidene]cyclohexan-1-one
CID 969490

Frequently Asked Questions

What is the IUPAC name of (4Z)-7-fluoro-4-[(3-hydroxy-4-methoxyphenyl)methylidene]-2,3-dihydro-1-benzoxepin-5-one?
The IUPAC name of (4Z)-7-fluoro-4-[(3-hydroxy-4-methoxyphenyl)methylidene]-2,3-dihydro-1-benzoxepin-5-one (CID 94189241) is (4Z)-7-fluoro-4-[(3-hydroxy-4-methoxyphenyl)methylidene]-2,3-dihydro-1-benzoxepin-5-one.
What is the SMILES notation for (4Z)-7-fluoro-4-[(3-hydroxy-4-methoxyphenyl)methylidene]-2,3-dihydro-1-benzoxepin-5-one?
The canonical SMILES for (4Z)-7-fluoro-4-[(3-hydroxy-4-methoxyphenyl)methylidene]-2,3-dihydro-1-benzoxepin-5-one is COc1ccc(/C=C2/CCOc3ccc(F)cc3C2=O)cc1O.
What is the InChIKey of (4Z)-7-fluoro-4-[(3-hydroxy-4-methoxyphenyl)methylidene]-2,3-dihydro-1-benzoxepin-5-one?
The InChIKey is JXGMAFZOKDPASD-WQLSENKSSA-N. The full InChI is InChI=1S/C18H15FO4/c1-22-17-4-2-11(9-15(17)20)8-12-6-7-23-16-5-3-13(19)10-14(16)18(12)21/h2-5,8-10,20H,6-7H2,1H3/b12-8-.
What are the key properties of (4Z)-7-fluoro-4-[(3-hydroxy-4-methoxyphenyl)methylidene]-2,3-dihydro-1-benzoxepin-5-one?
(4Z)-7-fluoro-4-[(3-hydroxy-4-methoxyphenyl)methylidene]-2,3-dihydro-1-benzoxepin-5-one has a molecular weight of 314.31 g/mol, XLogP of 3.59, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (4Z)-7-fluoro-4-[(3-hydroxy-4-methoxyphenyl)methylidene]-2,3-dihydro-1-benzoxepin-5-one is sourced from PubChem (CID 94189241), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).