3-butyl-8-fluoro-7-(7,7,7-trifluoroheptoxy)isochromen-1-one

C20H24F4O3 — CID 134197739

IUPAC3-butyl-8-fluoro-7-(7,7,7-trifluoroheptoxy)isochromen-1-one
SMILESCCCCc1cc2ccc(OCCCCCCC(F)(F)F)c(F)c2c(=O)o1
InChIInChI=1S/C20H24F4O3/c1-2-3-8-15-13-14-9-10-16(18(21)17(14)19(25)27-15)26-12-7-5-4-6-11-20(22,23)24/h9-10,13H,2-8,11-12H2,1H3
InChIKeyBVDQWMOCZMWMMR-UHFFFAOYSA-N
MW388.40 g/mol
LogP6.17
Rot. Bonds10

About 3-butyl-8-fluoro-7-(7,7,7-trifluoroheptoxy)isochromen-1-one

3-butyl-8-fluoro-7-(7,7,7-trifluoroheptoxy)isochromen-1-one (PubChem CID 134197739) has the molecular formula C20H24F4O3 and a molecular weight of 388.40 g/mol. Its IUPAC name is 3-butyl-8-fluoro-7-(7,7,7-trifluoroheptoxy)isochromen-1-one.

Molecular Properties

Compound Name3-butyl-8-fluoro-7-(7,7,7-trifluoroheptoxy)isochromen-1-one
PubChem CID134197739
Molecular FormulaC20H24F4O3
Molecular Weight388.40 g/mol
Exact Mass388.17
IUPAC Name3-butyl-8-fluoro-7-(7,7,7-trifluoroheptoxy)isochromen-1-one
SMILESCCCCc1cc2ccc(OCCCCCCC(F)(F)F)c(F)c2c(=O)o1
InChIInChI=1S/C20H24F4O3/c1-2-3-8-15-13-14-9-10-16(18(21)17(14)19(25)27-15)26-12-7-5-4-6-11-20(22,23)24/h9-10,13H,2-8,11-12H2,1H3
InChIKeyBVDQWMOCZMWMMR-UHFFFAOYSA-N
XLogP6.17
TPSA39.44 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds10
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500388.40
LogP ≤ 56.17
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
8-fluoro-3-(4-fluorobutyl)-7-octoxyisochromen-1-one
CID 134190606
3-ethyl-8-fluoro-7-octoxyisochromen-1-one
CID 134190431
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-hexoxyisochromen-1-one
CID 134190402
3-butyl-8-fluoro-7-prop-2-enoxyisochromen-1-one
CID 134190517

Frequently Asked Questions

What is the IUPAC name of 3-butyl-8-fluoro-7-(7,7,7-trifluoroheptoxy)isochromen-1-one?
The IUPAC name of 3-butyl-8-fluoro-7-(7,7,7-trifluoroheptoxy)isochromen-1-one (CID 134197739) is 3-butyl-8-fluoro-7-(7,7,7-trifluoroheptoxy)isochromen-1-one.
What is the SMILES notation for 3-butyl-8-fluoro-7-(7,7,7-trifluoroheptoxy)isochromen-1-one?
The canonical SMILES for 3-butyl-8-fluoro-7-(7,7,7-trifluoroheptoxy)isochromen-1-one is CCCCc1cc2ccc(OCCCCCCC(F)(F)F)c(F)c2c(=O)o1.
What is the InChIKey of 3-butyl-8-fluoro-7-(7,7,7-trifluoroheptoxy)isochromen-1-one?
The InChIKey is BVDQWMOCZMWMMR-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H24F4O3/c1-2-3-8-15-13-14-9-10-16(18(21)17(14)19(25)27-15)26-12-7-5-4-6-11-20(22,23)24/h9-10,13H,2-8,11-12H2,1H3.
What are the key properties of 3-butyl-8-fluoro-7-(7,7,7-trifluoroheptoxy)isochromen-1-one?
3-butyl-8-fluoro-7-(7,7,7-trifluoroheptoxy)isochromen-1-one has a molecular weight of 388.40 g/mol, XLogP of 6.17, 10 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-butyl-8-fluoro-7-(7,7,7-trifluoroheptoxy)isochromen-1-one is sourced from PubChem (CID 134197739), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).