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

C17H21FO3 — CID 134190402

IUPAC3-ethyl-8-fluoro-7-hexoxyisochromen-1-one
SMILESCCCCCCOc1ccc2cc(CC)oc(=O)c2c1F
InChIInChI=1S/C17H21FO3/c1-3-5-6-7-10-20-14-9-8-12-11-13(4-2)21-17(19)15(12)16(14)18/h8-9,11H,3-7,10H2,1-2H3
InChIKeyHVHVOLQLBNLTMD-UHFFFAOYSA-N
MW292.35 g/mol
LogP4.45
Rot. Bonds7

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

3-ethyl-8-fluoro-7-hexoxyisochromen-1-one (PubChem CID 134190402) has the molecular formula C17H21FO3 and a molecular weight of 292.35 g/mol. Its IUPAC name is 3-ethyl-8-fluoro-7-hexoxyisochromen-1-one.

Molecular Properties

Compound Name3-ethyl-8-fluoro-7-hexoxyisochromen-1-one
PubChem CID134190402
Molecular FormulaC17H21FO3
Molecular Weight292.35 g/mol
Exact Mass292.15
IUPAC Name3-ethyl-8-fluoro-7-hexoxyisochromen-1-one
SMILESCCCCCCOc1ccc2cc(CC)oc(=O)c2c1F
InChIInChI=1S/C17H21FO3/c1-3-5-6-7-10-20-14-9-8-12-11-13(4-2)21-17(19)15(12)16(14)18/h8-9,11H,3-7,10H2,1-2H3
InChIKeyHVHVOLQLBNLTMD-UHFFFAOYSA-N
XLogP4.45
TPSA39.44 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500292.35
LogP ≤ 54.45
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-octoxyisochromen-1-one
CID 134190431
8-fluoro-3-octyl-7-pentoxyisochromen-1-one
CID 134190404
8-fluoro-7-nonoxy-3-octylisochromen-1-one
CID 134190449
8-fluoro-7-hexoxy-3-propylisochromen-1-one
CID 134190412
8-fluoro-7-heptoxy-3-heptylisochromen-1-one
CID 134190423
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-hexoxyisochromen-1-one?
The IUPAC name of 3-ethyl-8-fluoro-7-hexoxyisochromen-1-one (CID 134190402) is 3-ethyl-8-fluoro-7-hexoxyisochromen-1-one.
What is the SMILES notation for 3-ethyl-8-fluoro-7-hexoxyisochromen-1-one?
The canonical SMILES for 3-ethyl-8-fluoro-7-hexoxyisochromen-1-one is CCCCCCOc1ccc2cc(CC)oc(=O)c2c1F.
What is the InChIKey of 3-ethyl-8-fluoro-7-hexoxyisochromen-1-one?
The InChIKey is HVHVOLQLBNLTMD-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H21FO3/c1-3-5-6-7-10-20-14-9-8-12-11-13(4-2)21-17(19)15(12)16(14)18/h8-9,11H,3-7,10H2,1-2H3.
What are the key properties of 3-ethyl-8-fluoro-7-hexoxyisochromen-1-one?
3-ethyl-8-fluoro-7-hexoxyisochromen-1-one has a molecular weight of 292.35 g/mol, XLogP of 4.45, 7 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-hexoxyisochromen-1-one is sourced from PubChem (CID 134190402), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).