(2Z)-6-[(4-fluorophenyl)methoxy]-2-[(3-methylthiophen-2-yl)methylidene]-1-benzofuran-3-one

C21H15FO3S — CID 2027249

IUPAC(2Z)-6-[(4-fluorophenyl)methoxy]-2-[(3-methylthiophen-2-yl)methylidene]-1-benzofuran-3-one
SMILESCc1ccsc1/C=C1\Oc2cc(OCc3ccc(F)cc3)ccc2C1=O
InChIInChI=1S/C21H15FO3S/c1-13-8-9-26-20(13)11-19-21(23)17-7-6-16(10-18(17)25-19)24-12-14-2-4-15(22)5-3-14/h2-11H,12H2,1H3/b19-11-
InChIKeyWJNGBUXYQSZJGP-ODLFYWEKSA-N
MW366.41 g/mol
LogP5.39
Rot. Bonds4

About (2Z)-6-[(4-fluorophenyl)methoxy]-2-[(3-methylthiophen-2-yl)methylidene]-1-benzofuran-3-one

(2Z)-6-[(4-fluorophenyl)methoxy]-2-[(3-methylthiophen-2-yl)methylidene]-1-benzofuran-3-one (PubChem CID 2027249) has the molecular formula C21H15FO3S and a molecular weight of 366.41 g/mol. Its IUPAC name is (2Z)-6-[(4-fluorophenyl)methoxy]-2-[(3-methylthiophen-2-yl)methylidene]-1-benzofuran-3-one.

Molecular Properties

Compound Name(2Z)-6-[(4-fluorophenyl)methoxy]-2-[(3-methylthiophen-2-yl)methylidene]-1-benzofuran-3-one
PubChem CID2027249
Molecular FormulaC21H15FO3S
Molecular Weight366.41 g/mol
Exact Mass366.07
IUPAC Name(2Z)-6-[(4-fluorophenyl)methoxy]-2-[(3-methylthiophen-2-yl)methylidene]-1-benzofuran-3-one
SMILESCc1ccsc1/C=C1\Oc2cc(OCc3ccc(F)cc3)ccc2C1=O
InChIInChI=1S/C21H15FO3S/c1-13-8-9-26-20(13)11-19-21(23)17-7-6-16(10-18(17)25-19)24-12-14-2-4-15(22)5-3-14/h2-11H,12H2,1H3/b19-11-
InChIKeyWJNGBUXYQSZJGP-ODLFYWEKSA-N
XLogP5.39
TPSA35.53 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500366.41
LogP ≤ 55.39
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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Frequently Asked Questions

What is the IUPAC name of (2Z)-6-[(4-fluorophenyl)methoxy]-2-[(3-methylthiophen-2-yl)methylidene]-1-benzofuran-3-one?
The IUPAC name of (2Z)-6-[(4-fluorophenyl)methoxy]-2-[(3-methylthiophen-2-yl)methylidene]-1-benzofuran-3-one (CID 2027249) is (2Z)-6-[(4-fluorophenyl)methoxy]-2-[(3-methylthiophen-2-yl)methylidene]-1-benzofuran-3-one.
What is the SMILES notation for (2Z)-6-[(4-fluorophenyl)methoxy]-2-[(3-methylthiophen-2-yl)methylidene]-1-benzofuran-3-one?
The canonical SMILES for (2Z)-6-[(4-fluorophenyl)methoxy]-2-[(3-methylthiophen-2-yl)methylidene]-1-benzofuran-3-one is Cc1ccsc1/C=C1\Oc2cc(OCc3ccc(F)cc3)ccc2C1=O.
What is the InChIKey of (2Z)-6-[(4-fluorophenyl)methoxy]-2-[(3-methylthiophen-2-yl)methylidene]-1-benzofuran-3-one?
The InChIKey is WJNGBUXYQSZJGP-ODLFYWEKSA-N. The full InChI is InChI=1S/C21H15FO3S/c1-13-8-9-26-20(13)11-19-21(23)17-7-6-16(10-18(17)25-19)24-12-14-2-4-15(22)5-3-14/h2-11H,12H2,1H3/b19-11-.
What are the key properties of (2Z)-6-[(4-fluorophenyl)methoxy]-2-[(3-methylthiophen-2-yl)methylidene]-1-benzofuran-3-one?
(2Z)-6-[(4-fluorophenyl)methoxy]-2-[(3-methylthiophen-2-yl)methylidene]-1-benzofuran-3-one has a molecular weight of 366.41 g/mol, XLogP of 5.39, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2Z)-6-[(4-fluorophenyl)methoxy]-2-[(3-methylthiophen-2-yl)methylidene]-1-benzofuran-3-one is sourced from PubChem (CID 2027249), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).