7-ethoxy-8-fluoro-3-hexylisochromen-1-one

C17H21FO3 — CID 134190360

IUPAC7-ethoxy-8-fluoro-3-hexylisochromen-1-one
SMILESCCCCCCc1cc2ccc(OCC)c(F)c2c(=O)o1
InChIInChI=1S/C17H21FO3/c1-3-5-6-7-8-13-11-12-9-10-14(20-4-2)16(18)15(12)17(19)21-13/h9-11H,3-8H2,1-2H3
InChIKeyXCHYTZBLOFJBKD-UHFFFAOYSA-N
MW292.35 g/mol
LogP4.45
Rot. Bonds7

About 7-ethoxy-8-fluoro-3-hexylisochromen-1-one

7-ethoxy-8-fluoro-3-hexylisochromen-1-one (PubChem CID 134190360) has the molecular formula C17H21FO3 and a molecular weight of 292.35 g/mol. Its IUPAC name is 7-ethoxy-8-fluoro-3-hexylisochromen-1-one.

Molecular Properties

Compound Name7-ethoxy-8-fluoro-3-hexylisochromen-1-one
PubChem CID134190360
Molecular FormulaC17H21FO3
Molecular Weight292.35 g/mol
Exact Mass292.15
IUPAC Name7-ethoxy-8-fluoro-3-hexylisochromen-1-one
SMILESCCCCCCc1cc2ccc(OCC)c(F)c2c(=O)o1
InChIInChI=1S/C17H21FO3/c1-3-5-6-7-8-13-11-12-9-10-14(20-4-2)16(18)15(12)17(19)21-13/h9-11H,3-8H2,1-2H3
InChIKeyXCHYTZBLOFJBKD-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

7-ethoxy-8-fluoro-3-nonylisochromen-1-one
CID 134190363
7-butoxy-8-fluoro-3-hexylisochromen-1-one
CID 134190382
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
8-fluoro-3-(4-fluorobutyl)-7-octoxyisochromen-1-one
CID 134190606
8-fluoro-7-hexoxy-3-propylisochromen-1-one
CID 134190412
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
3-ethyl-8-fluoro-7-hexoxyisochromen-1-one
CID 134190402
3-ethyl-8-fluoro-7-octoxyisochromen-1-one
CID 134190431

Frequently Asked Questions

What is the IUPAC name of 7-ethoxy-8-fluoro-3-hexylisochromen-1-one?
The IUPAC name of 7-ethoxy-8-fluoro-3-hexylisochromen-1-one (CID 134190360) is 7-ethoxy-8-fluoro-3-hexylisochromen-1-one.
What is the SMILES notation for 7-ethoxy-8-fluoro-3-hexylisochromen-1-one?
The canonical SMILES for 7-ethoxy-8-fluoro-3-hexylisochromen-1-one is CCCCCCc1cc2ccc(OCC)c(F)c2c(=O)o1.
What is the InChIKey of 7-ethoxy-8-fluoro-3-hexylisochromen-1-one?
The InChIKey is XCHYTZBLOFJBKD-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H21FO3/c1-3-5-6-7-8-13-11-12-9-10-14(20-4-2)16(18)15(12)17(19)21-13/h9-11H,3-8H2,1-2H3.
What are the key properties of 7-ethoxy-8-fluoro-3-hexylisochromen-1-one?
7-ethoxy-8-fluoro-3-hexylisochromen-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 7-ethoxy-8-fluoro-3-hexylisochromen-1-one is sourced from PubChem (CID 134190360), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).