8-fluoro-7-hexoxy-3-methylisochromen-1-one

C16H19FO3 — CID 134190406

IUPAC8-fluoro-7-hexoxy-3-methylisochromen-1-one
SMILESCCCCCCOc1ccc2cc(C)oc(=O)c2c1F
InChIInChI=1S/C16H19FO3/c1-3-4-5-6-9-19-13-8-7-12-10-11(2)20-16(18)14(12)15(13)17/h7-8,10H,3-6,9H2,1-2H3
InChIKeyAAKGBWXFELYIEJ-UHFFFAOYSA-N
MW278.32 g/mol
LogP4.20
Rot. Bonds6

About 8-fluoro-7-hexoxy-3-methylisochromen-1-one

8-fluoro-7-hexoxy-3-methylisochromen-1-one (PubChem CID 134190406) has the molecular formula C16H19FO3 and a molecular weight of 278.32 g/mol. Its IUPAC name is 8-fluoro-7-hexoxy-3-methylisochromen-1-one.

Molecular Properties

Compound Name8-fluoro-7-hexoxy-3-methylisochromen-1-one
PubChem CID134190406
Molecular FormulaC16H19FO3
Molecular Weight278.32 g/mol
Exact Mass278.13
IUPAC Name8-fluoro-7-hexoxy-3-methylisochromen-1-one
SMILESCCCCCCOc1ccc2cc(C)oc(=O)c2c1F
InChIInChI=1S/C16H19FO3/c1-3-4-5-6-9-19-13-8-7-12-10-11(2)20-16(18)14(12)15(13)17/h7-8,10H,3-6,9H2,1-2H3
InChIKeyAAKGBWXFELYIEJ-UHFFFAOYSA-N
XLogP4.20
TPSA39.44 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500278.32
LogP ≤ 54.20
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-3-methyl-7-nonoxyisochromen-1-one
CID 134190444
3-ethyl-8-fluoro-7-octoxyisochromen-1-one
CID 134190431
3-ethyl-8-fluoro-7-hexoxyisochromen-1-one
CID 134190402
8-fluoro-3-methyl-7-[(4-undecoxycyclohexyl)methoxy]isochromen-1-one
CID 134190907
7-butoxy-8-fluoro-3-hexylisochromen-1-one
CID 134190382
8-fluoro-3-octyl-7-pentoxyisochromen-1-one
CID 134190404
8-fluoro-7-nonoxy-3-octylisochromen-1-one
CID 134190449
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
8-fluoro-3-pentoxy-7-propoxyisochromen-1-one
CID 134190614
8-fluoro-3-(4-fluorobutyl)-7-octoxyisochromen-1-one
CID 134190606

Frequently Asked Questions

What is the IUPAC name of 8-fluoro-7-hexoxy-3-methylisochromen-1-one?
The IUPAC name of 8-fluoro-7-hexoxy-3-methylisochromen-1-one (CID 134190406) is 8-fluoro-7-hexoxy-3-methylisochromen-1-one.
What is the SMILES notation for 8-fluoro-7-hexoxy-3-methylisochromen-1-one?
The canonical SMILES for 8-fluoro-7-hexoxy-3-methylisochromen-1-one is CCCCCCOc1ccc2cc(C)oc(=O)c2c1F.
What is the InChIKey of 8-fluoro-7-hexoxy-3-methylisochromen-1-one?
The InChIKey is AAKGBWXFELYIEJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H19FO3/c1-3-4-5-6-9-19-13-8-7-12-10-11(2)20-16(18)14(12)15(13)17/h7-8,10H,3-6,9H2,1-2H3.
What are the key properties of 8-fluoro-7-hexoxy-3-methylisochromen-1-one?
8-fluoro-7-hexoxy-3-methylisochromen-1-one has a molecular weight of 278.32 g/mol, XLogP of 4.20, 6 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 8-fluoro-7-hexoxy-3-methylisochromen-1-one is sourced from PubChem (CID 134190406), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).