3-ethyl-8-fluoro-7-[(E)-2-(4-prop-2-enoxyphenyl)ethenyl]isochromen-1-one

C22H19FO3 — CID 134191071

IUPAC3-ethyl-8-fluoro-7-[(E)-2-(4-prop-2-enoxyphenyl)ethenyl]isochromen-1-one
SMILESC=CCOc1ccc(/C=C/c2ccc3cc(CC)oc(=O)c3c2F)cc1
InChIInChI=1S/C22H19FO3/c1-3-13-25-19-11-6-15(7-12-19)5-8-16-9-10-17-14-18(4-2)26-22(24)20(17)21(16)23/h3,5-12,14H,1,4,13H2,2H3/b8-5+
InChIKeyWCBOPVYLTNCHKU-VMPITWQZSA-N
MW350.39 g/mol
LogP5.23
Rot. Bonds6

About 3-ethyl-8-fluoro-7-[(E)-2-(4-prop-2-enoxyphenyl)ethenyl]isochromen-1-one

3-ethyl-8-fluoro-7-[(E)-2-(4-prop-2-enoxyphenyl)ethenyl]isochromen-1-one (PubChem CID 134191071) has the molecular formula C22H19FO3 and a molecular weight of 350.39 g/mol. Its IUPAC name is 3-ethyl-8-fluoro-7-[(E)-2-(4-prop-2-enoxyphenyl)ethenyl]isochromen-1-one.

Molecular Properties

Compound Name3-ethyl-8-fluoro-7-[(E)-2-(4-prop-2-enoxyphenyl)ethenyl]isochromen-1-one
PubChem CID134191071
Molecular FormulaC22H19FO3
Molecular Weight350.39 g/mol
Exact Mass350.13
IUPAC Name3-ethyl-8-fluoro-7-[(E)-2-(4-prop-2-enoxyphenyl)ethenyl]isochromen-1-one
SMILESC=CCOc1ccc(/C=C/c2ccc3cc(CC)oc(=O)c3c2F)cc1
InChIInChI=1S/C22H19FO3/c1-3-13-25-19-11-6-15(7-12-19)5-8-16-9-10-17-14-18(4-2)26-22(24)20(17)21(16)23/h3,5-12,14H,1,4,13H2,2H3/b8-5+
InChIKeyWCBOPVYLTNCHKU-VMPITWQZSA-N
XLogP5.23
TPSA39.44 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500350.39
LogP ≤ 55.23
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 3-ethyl-8-fluoro-7-[(E)-2-(4-prop-2-enoxyphenyl)ethenyl]isochromen-1-one?
The IUPAC name of 3-ethyl-8-fluoro-7-[(E)-2-(4-prop-2-enoxyphenyl)ethenyl]isochromen-1-one (CID 134191071) is 3-ethyl-8-fluoro-7-[(E)-2-(4-prop-2-enoxyphenyl)ethenyl]isochromen-1-one.
What is the SMILES notation for 3-ethyl-8-fluoro-7-[(E)-2-(4-prop-2-enoxyphenyl)ethenyl]isochromen-1-one?
The canonical SMILES for 3-ethyl-8-fluoro-7-[(E)-2-(4-prop-2-enoxyphenyl)ethenyl]isochromen-1-one is C=CCOc1ccc(/C=C/c2ccc3cc(CC)oc(=O)c3c2F)cc1.
What is the InChIKey of 3-ethyl-8-fluoro-7-[(E)-2-(4-prop-2-enoxyphenyl)ethenyl]isochromen-1-one?
The InChIKey is WCBOPVYLTNCHKU-VMPITWQZSA-N. The full InChI is InChI=1S/C22H19FO3/c1-3-13-25-19-11-6-15(7-12-19)5-8-16-9-10-17-14-18(4-2)26-22(24)20(17)21(16)23/h3,5-12,14H,1,4,13H2,2H3/b8-5+.
What are the key properties of 3-ethyl-8-fluoro-7-[(E)-2-(4-prop-2-enoxyphenyl)ethenyl]isochromen-1-one?
3-ethyl-8-fluoro-7-[(E)-2-(4-prop-2-enoxyphenyl)ethenyl]isochromen-1-one has a molecular weight of 350.39 g/mol, XLogP of 5.23, 6 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-ethyl-8-fluoro-7-[(E)-2-(4-prop-2-enoxyphenyl)ethenyl]isochromen-1-one is sourced from PubChem (CID 134191071), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).