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

C20H27FO3 — CID 134190363

IUPAC7-ethoxy-8-fluoro-3-nonylisochromen-1-one
SMILESCCCCCCCCCc1cc2ccc(OCC)c(F)c2c(=O)o1
InChIInChI=1S/C20H27FO3/c1-3-5-6-7-8-9-10-11-16-14-15-12-13-17(23-4-2)19(21)18(15)20(22)24-16/h12-14H,3-11H2,1-2H3
InChIKeyPKFCDEUFNKZFBA-UHFFFAOYSA-N
MW334.43 g/mol
LogP5.62
Rot. Bonds10

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

7-ethoxy-8-fluoro-3-nonylisochromen-1-one (PubChem CID 134190363) has the molecular formula C20H27FO3 and a molecular weight of 334.43 g/mol. Its IUPAC name is 7-ethoxy-8-fluoro-3-nonylisochromen-1-one.

Molecular Properties

Compound Name7-ethoxy-8-fluoro-3-nonylisochromen-1-one
PubChem CID134190363
Molecular FormulaC20H27FO3
Molecular Weight334.43 g/mol
Exact Mass334.19
IUPAC Name7-ethoxy-8-fluoro-3-nonylisochromen-1-one
SMILESCCCCCCCCCc1cc2ccc(OCC)c(F)c2c(=O)o1
InChIInChI=1S/C20H27FO3/c1-3-5-6-7-8-9-10-11-16-14-15-12-13-17(23-4-2)19(21)18(15)20(22)24-16/h12-14H,3-11H2,1-2H3
InChIKeyPKFCDEUFNKZFBA-UHFFFAOYSA-N
XLogP5.62
TPSA39.44 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds10
Heavy Atoms24
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500334.43
LogP ≤ 55.62
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-hexylisochromen-1-one
CID 134190360
8-fluoro-3-octyl-7-pentoxyisochromen-1-one
CID 134190404
8-fluoro-7-nonoxy-3-octylisochromen-1-one
CID 134190449
7-butoxy-8-fluoro-3-hexylisochromen-1-one
CID 134190382
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-nonylisochromen-1-one?
The IUPAC name of 7-ethoxy-8-fluoro-3-nonylisochromen-1-one (CID 134190363) is 7-ethoxy-8-fluoro-3-nonylisochromen-1-one.
What is the SMILES notation for 7-ethoxy-8-fluoro-3-nonylisochromen-1-one?
The canonical SMILES for 7-ethoxy-8-fluoro-3-nonylisochromen-1-one is CCCCCCCCCc1cc2ccc(OCC)c(F)c2c(=O)o1.
What is the InChIKey of 7-ethoxy-8-fluoro-3-nonylisochromen-1-one?
The InChIKey is PKFCDEUFNKZFBA-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H27FO3/c1-3-5-6-7-8-9-10-11-16-14-15-12-13-17(23-4-2)19(21)18(15)20(22)24-16/h12-14H,3-11H2,1-2H3.
What are the key properties of 7-ethoxy-8-fluoro-3-nonylisochromen-1-one?
7-ethoxy-8-fluoro-3-nonylisochromen-1-one has a molecular weight of 334.43 g/mol, XLogP of 5.62, 10 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-nonylisochromen-1-one is sourced from PubChem (CID 134190363), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).