8-fluoro-3-(4-fluorobutyl)-7-octoxyisochromen-1-one

C21H28F2O3 — CID 134190606

IUPAC8-fluoro-3-(4-fluorobutyl)-7-octoxyisochromen-1-one
SMILESCCCCCCCCOc1ccc2cc(CCCCF)oc(=O)c2c1F
InChIInChI=1S/C21H28F2O3/c1-2-3-4-5-6-9-14-25-18-12-11-16-15-17(10-7-8-13-22)26-21(24)19(16)20(18)23/h11-12,15H,2-10,13-14H2,1H3
InChIKeyTUYBGFUSWXKIFO-UHFFFAOYSA-N
MW366.45 g/mol
LogP5.96
Rot. Bonds12

About 8-fluoro-3-(4-fluorobutyl)-7-octoxyisochromen-1-one

8-fluoro-3-(4-fluorobutyl)-7-octoxyisochromen-1-one (PubChem CID 134190606) has the molecular formula C21H28F2O3 and a molecular weight of 366.45 g/mol. Its IUPAC name is 8-fluoro-3-(4-fluorobutyl)-7-octoxyisochromen-1-one.

Molecular Properties

Compound Name8-fluoro-3-(4-fluorobutyl)-7-octoxyisochromen-1-one
PubChem CID134190606
Molecular FormulaC21H28F2O3
Molecular Weight366.45 g/mol
Exact Mass366.20
IUPAC Name8-fluoro-3-(4-fluorobutyl)-7-octoxyisochromen-1-one
SMILESCCCCCCCCOc1ccc2cc(CCCCF)oc(=O)c2c1F
InChIInChI=1S/C21H28F2O3/c1-2-3-4-5-6-9-14-25-18-12-11-16-15-17(10-7-8-13-22)26-21(24)19(16)20(18)23/h11-12,15H,2-10,13-14H2,1H3
InChIKeyTUYBGFUSWXKIFO-UHFFFAOYSA-N
XLogP5.96
TPSA39.44 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds12
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500366.45
LogP ≤ 55.96
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

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-3-heptyl-7-pentoxyisochromen-1-one
CID 134190400
7-butoxy-8-fluoro-3-hexylisochromen-1-one
CID 134190382
8-fluoro-7-hexoxy-3-propylisochromen-1-one
CID 134190412
7-ethoxy-8-fluoro-3-nonylisochromen-1-one
CID 134190363
7-ethoxy-8-fluoro-3-hexylisochromen-1-one
CID 134190360
3-ethyl-8-fluoro-7-octoxyisochromen-1-one
CID 134190431
3-ethyl-8-fluoro-7-hexoxyisochromen-1-one
CID 134190402
8-fluoro-7-[(E)-pent-3-enoxy]-3-undecylisochromen-1-one
CID 134190546
8-fluoro-3-octyl-7-[(E)-pent-3-enoxy]isochromen-1-one
CID 134190535

Frequently Asked Questions

What is the IUPAC name of 8-fluoro-3-(4-fluorobutyl)-7-octoxyisochromen-1-one?
The IUPAC name of 8-fluoro-3-(4-fluorobutyl)-7-octoxyisochromen-1-one (CID 134190606) is 8-fluoro-3-(4-fluorobutyl)-7-octoxyisochromen-1-one.
What is the SMILES notation for 8-fluoro-3-(4-fluorobutyl)-7-octoxyisochromen-1-one?
The canonical SMILES for 8-fluoro-3-(4-fluorobutyl)-7-octoxyisochromen-1-one is CCCCCCCCOc1ccc2cc(CCCCF)oc(=O)c2c1F.
What is the InChIKey of 8-fluoro-3-(4-fluorobutyl)-7-octoxyisochromen-1-one?
The InChIKey is TUYBGFUSWXKIFO-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H28F2O3/c1-2-3-4-5-6-9-14-25-18-12-11-16-15-17(10-7-8-13-22)26-21(24)19(16)20(18)23/h11-12,15H,2-10,13-14H2,1H3.
What are the key properties of 8-fluoro-3-(4-fluorobutyl)-7-octoxyisochromen-1-one?
8-fluoro-3-(4-fluorobutyl)-7-octoxyisochromen-1-one has a molecular weight of 366.45 g/mol, XLogP of 5.96, 12 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 8-fluoro-3-(4-fluorobutyl)-7-octoxyisochromen-1-one is sourced from PubChem (CID 134190606), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).