8-fluoro-3-octyl-7-[(E)-pent-3-enoxy]isochromen-1-one

C22H29FO3 — CID 134190535

IUPAC8-fluoro-3-octyl-7-[(E)-pent-3-enoxy]isochromen-1-one
SMILESC/C=C/CCOc1ccc2cc(CCCCCCCC)oc(=O)c2c1F
InChIInChI=1S/C22H29FO3/c1-3-5-7-8-9-10-12-18-16-17-13-14-19(25-15-11-6-4-2)21(23)20(17)22(24)26-18/h4,6,13-14,16H,3,5,7-12,15H2,1-2H3/b6-4+
InChIKeyPSDCOARLQBBKFX-GQCTYLIASA-N
MW360.47 g/mol
LogP6.18
Rot. Bonds11

About 8-fluoro-3-octyl-7-[(E)-pent-3-enoxy]isochromen-1-one

8-fluoro-3-octyl-7-[(E)-pent-3-enoxy]isochromen-1-one (PubChem CID 134190535) has the molecular formula C22H29FO3 and a molecular weight of 360.47 g/mol. Its IUPAC name is 8-fluoro-3-octyl-7-[(E)-pent-3-enoxy]isochromen-1-one.

Molecular Properties

Compound Name8-fluoro-3-octyl-7-[(E)-pent-3-enoxy]isochromen-1-one
PubChem CID134190535
Molecular FormulaC22H29FO3
Molecular Weight360.47 g/mol
Exact Mass360.21
IUPAC Name8-fluoro-3-octyl-7-[(E)-pent-3-enoxy]isochromen-1-one
SMILESC/C=C/CCOc1ccc2cc(CCCCCCCC)oc(=O)c2c1F
InChIInChI=1S/C22H29FO3/c1-3-5-7-8-9-10-12-18-16-17-13-14-19(25-15-11-6-4-2)21(23)20(17)22(24)26-18/h4,6,13-14,16H,3,5,7-12,15H2,1-2H3/b6-4+
InChIKeyPSDCOARLQBBKFX-GQCTYLIASA-N
XLogP6.18
TPSA39.44 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds11
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500360.47
LogP ≤ 56.18
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

8-fluoro-7-[(E)-pent-3-enoxy]-3-undecylisochromen-1-one
CID 134190546
8-fluoro-7-[(E)-pent-3-enoxy]-3-pentylisochromen-1-one
CID 134190523
8-fluoro-3-[(E)-pent-3-enyl]-7-undecoxyisochromen-1-one
CID 134190499
7-butoxy-8-fluoro-3-hexylisochromen-1-one
CID 134190382
8-fluoro-7-heptoxy-3-heptylisochromen-1-one
CID 134190423
8-fluoro-7-nonoxy-3-octylisochromen-1-one
CID 134190449
8-fluoro-3-octyl-7-pentoxyisochromen-1-one
CID 134190404
8-fluoro-3-heptyl-7-pentoxyisochromen-1-one
CID 134190400
8-fluoro-7-hexoxy-3-propylisochromen-1-one
CID 134190412
8-fluoro-3-(4-fluorobutyl)-7-octoxyisochromen-1-one
CID 134190606
7-ethoxy-8-fluoro-3-nonylisochromen-1-one
CID 134190363
7-ethoxy-8-fluoro-3-hexylisochromen-1-one
CID 134190360

Frequently Asked Questions

What is the IUPAC name of 8-fluoro-3-octyl-7-[(E)-pent-3-enoxy]isochromen-1-one?
The IUPAC name of 8-fluoro-3-octyl-7-[(E)-pent-3-enoxy]isochromen-1-one (CID 134190535) is 8-fluoro-3-octyl-7-[(E)-pent-3-enoxy]isochromen-1-one.
What is the SMILES notation for 8-fluoro-3-octyl-7-[(E)-pent-3-enoxy]isochromen-1-one?
The canonical SMILES for 8-fluoro-3-octyl-7-[(E)-pent-3-enoxy]isochromen-1-one is C/C=C/CCOc1ccc2cc(CCCCCCCC)oc(=O)c2c1F.
What is the InChIKey of 8-fluoro-3-octyl-7-[(E)-pent-3-enoxy]isochromen-1-one?
The InChIKey is PSDCOARLQBBKFX-GQCTYLIASA-N. The full InChI is InChI=1S/C22H29FO3/c1-3-5-7-8-9-10-12-18-16-17-13-14-19(25-15-11-6-4-2)21(23)20(17)22(24)26-18/h4,6,13-14,16H,3,5,7-12,15H2,1-2H3/b6-4+.
What are the key properties of 8-fluoro-3-octyl-7-[(E)-pent-3-enoxy]isochromen-1-one?
8-fluoro-3-octyl-7-[(E)-pent-3-enoxy]isochromen-1-one has a molecular weight of 360.47 g/mol, XLogP of 6.18, 11 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 8-fluoro-3-octyl-7-[(E)-pent-3-enoxy]isochromen-1-one is sourced from PubChem (CID 134190535), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).