3-(4,4-difluorobut-3-enyl)-8-fluoro-7-octoxyisochromen-1-one

C21H25F3O3 — CID 134190603

IUPAC3-(4,4-difluorobut-3-enyl)-8-fluoro-7-octoxyisochromen-1-one
SMILESCCCCCCCCOc1ccc2cc(CCC=C(F)F)oc(=O)c2c1F
InChIInChI=1S/C21H25F3O3/c1-2-3-4-5-6-7-13-26-17-12-11-15-14-16(9-8-10-18(22)23)27-21(25)19(15)20(17)24/h10-12,14H,2-9,13H2,1H3
InChIKeyGOXKUVBOSCFHJU-UHFFFAOYSA-N
MW382.42 g/mol
LogP6.38
Rot. Bonds11

About 3-(4,4-difluorobut-3-enyl)-8-fluoro-7-octoxyisochromen-1-one

3-(4,4-difluorobut-3-enyl)-8-fluoro-7-octoxyisochromen-1-one (PubChem CID 134190603) has the molecular formula C21H25F3O3 and a molecular weight of 382.42 g/mol. Its IUPAC name is 3-(4,4-difluorobut-3-enyl)-8-fluoro-7-octoxyisochromen-1-one.

Molecular Properties

Compound Name3-(4,4-difluorobut-3-enyl)-8-fluoro-7-octoxyisochromen-1-one
PubChem CID134190603
Molecular FormulaC21H25F3O3
Molecular Weight382.42 g/mol
Exact Mass382.18
IUPAC Name3-(4,4-difluorobut-3-enyl)-8-fluoro-7-octoxyisochromen-1-one
SMILESCCCCCCCCOc1ccc2cc(CCC=C(F)F)oc(=O)c2c1F
InChIInChI=1S/C21H25F3O3/c1-2-3-4-5-6-7-13-26-17-12-11-15-14-16(9-8-10-18(22)23)27-21(25)19(15)20(17)24/h10-12,14H,2-9,13H2,1H3
InChIKeyGOXKUVBOSCFHJU-UHFFFAOYSA-N
XLogP6.38
TPSA39.44 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds11
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500382.42
LogP ≤ 56.38
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-hexoxy-3-propylisochromen-1-one
CID 134190412
8-fluoro-7-heptoxy-3-heptylisochromen-1-one
CID 134190423
8-fluoro-3-heptyl-7-pentoxyisochromen-1-one
CID 134190400
8-fluoro-3-[(E)-pent-3-enyl]-7-undecoxyisochromen-1-one
CID 134190499
7-butoxy-3-[(E)-dec-3-enyl]-8-fluoroisochromen-1-one
CID 134190562
7-butoxy-8-fluoro-3-hexylisochromen-1-one
CID 134190382
8-fluoro-3-(4-fluorobutyl)-7-octoxyisochromen-1-one
CID 134190606
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

Frequently Asked Questions

What is the IUPAC name of 3-(4,4-difluorobut-3-enyl)-8-fluoro-7-octoxyisochromen-1-one?
The IUPAC name of 3-(4,4-difluorobut-3-enyl)-8-fluoro-7-octoxyisochromen-1-one (CID 134190603) is 3-(4,4-difluorobut-3-enyl)-8-fluoro-7-octoxyisochromen-1-one.
What is the SMILES notation for 3-(4,4-difluorobut-3-enyl)-8-fluoro-7-octoxyisochromen-1-one?
The canonical SMILES for 3-(4,4-difluorobut-3-enyl)-8-fluoro-7-octoxyisochromen-1-one is CCCCCCCCOc1ccc2cc(CCC=C(F)F)oc(=O)c2c1F.
What is the InChIKey of 3-(4,4-difluorobut-3-enyl)-8-fluoro-7-octoxyisochromen-1-one?
The InChIKey is GOXKUVBOSCFHJU-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H25F3O3/c1-2-3-4-5-6-7-13-26-17-12-11-15-14-16(9-8-10-18(22)23)27-21(25)19(15)20(17)24/h10-12,14H,2-9,13H2,1H3.
What are the key properties of 3-(4,4-difluorobut-3-enyl)-8-fluoro-7-octoxyisochromen-1-one?
3-(4,4-difluorobut-3-enyl)-8-fluoro-7-octoxyisochromen-1-one has a molecular weight of 382.42 g/mol, XLogP of 6.38, 11 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(4,4-difluorobut-3-enyl)-8-fluoro-7-octoxyisochromen-1-one is sourced from PubChem (CID 134190603), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).