3-ethyl-8-fluoro-7-octoxyisochromen-1-one

C19H25FO3 — CID 134190431

IUPAC3-ethyl-8-fluoro-7-octoxyisochromen-1-one
SMILESCCCCCCCCOc1ccc2cc(CC)oc(=O)c2c1F
InChIInChI=1S/C19H25FO3/c1-3-5-6-7-8-9-12-22-16-11-10-14-13-15(4-2)23-19(21)17(14)18(16)20/h10-11,13H,3-9,12H2,1-2H3
InChIKeyZEVLHAZYKPKURA-UHFFFAOYSA-N
MW320.40 g/mol
LogP5.23
Rot. Bonds9

About 3-ethyl-8-fluoro-7-octoxyisochromen-1-one

3-ethyl-8-fluoro-7-octoxyisochromen-1-one (PubChem CID 134190431) has the molecular formula C19H25FO3 and a molecular weight of 320.40 g/mol. Its IUPAC name is 3-ethyl-8-fluoro-7-octoxyisochromen-1-one.

Molecular Properties

Compound Name3-ethyl-8-fluoro-7-octoxyisochromen-1-one
PubChem CID134190431
Molecular FormulaC19H25FO3
Molecular Weight320.40 g/mol
Exact Mass320.18
IUPAC Name3-ethyl-8-fluoro-7-octoxyisochromen-1-one
SMILESCCCCCCCCOc1ccc2cc(CC)oc(=O)c2c1F
InChIInChI=1S/C19H25FO3/c1-3-5-6-7-8-9-12-22-16-11-10-14-13-15(4-2)23-19(21)17(14)18(16)20/h10-11,13H,3-9,12H2,1-2H3
InChIKeyZEVLHAZYKPKURA-UHFFFAOYSA-N
XLogP5.23
TPSA39.44 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds9
Heavy Atoms23
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500320.40
LogP ≤ 55.23
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

3-ethyl-8-fluoro-7-hexoxyisochromen-1-one
CID 134190402
8-fluoro-7-nonoxy-3-octylisochromen-1-one
CID 134190449
8-fluoro-3-octyl-7-pentoxyisochromen-1-one
CID 134190404
8-fluoro-7-heptoxy-3-heptylisochromen-1-one
CID 134190423
8-fluoro-7-hexoxy-3-propylisochromen-1-one
CID 134190412
8-fluoro-3-heptyl-7-pentoxyisochromen-1-one
CID 134190400
7-butoxy-8-fluoro-3-hexylisochromen-1-one
CID 134190382
8-fluoro-3-(4-fluorobutyl)-7-octoxyisochromen-1-one
CID 134190606
8-fluoro-7-hexoxy-3-prop-2-enylisochromen-1-one
CID 134190477
8-fluoro-3-methyl-7-nonoxyisochromen-1-one
CID 134190444
8-fluoro-7-hexoxy-3-methylisochromen-1-one
CID 134190406
7-butoxy-3-[(E)-dec-3-enyl]-8-fluoroisochromen-1-one
CID 134190562

Frequently Asked Questions

What is the IUPAC name of 3-ethyl-8-fluoro-7-octoxyisochromen-1-one?
The IUPAC name of 3-ethyl-8-fluoro-7-octoxyisochromen-1-one (CID 134190431) is 3-ethyl-8-fluoro-7-octoxyisochromen-1-one.
What is the SMILES notation for 3-ethyl-8-fluoro-7-octoxyisochromen-1-one?
The canonical SMILES for 3-ethyl-8-fluoro-7-octoxyisochromen-1-one is CCCCCCCCOc1ccc2cc(CC)oc(=O)c2c1F.
What is the InChIKey of 3-ethyl-8-fluoro-7-octoxyisochromen-1-one?
The InChIKey is ZEVLHAZYKPKURA-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H25FO3/c1-3-5-6-7-8-9-12-22-16-11-10-14-13-15(4-2)23-19(21)17(14)18(16)20/h10-11,13H,3-9,12H2,1-2H3.
What are the key properties of 3-ethyl-8-fluoro-7-octoxyisochromen-1-one?
3-ethyl-8-fluoro-7-octoxyisochromen-1-one has a molecular weight of 320.40 g/mol, XLogP of 5.23, 9 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-octoxyisochromen-1-one is sourced from PubChem (CID 134190431), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).