4-hexyl-3-phenyl-3-(trifluoromethyl)-4H-isochromen-1-one

C22H23F3O2 — CID 102451290

IUPAC4-hexyl-3-phenyl-3-(trifluoromethyl)-4H-isochromen-1-one
SMILESCCCCCCC1c2ccccc2C(=O)OC1(c1ccccc1)C(F)(F)F
InChIInChI=1S/C22H23F3O2/c1-2-3-4-8-15-19-17-13-9-10-14-18(17)20(26)27-21(19,22(23,24)25)16-11-6-5-7-12-16/h5-7,9-14,19H,2-4,8,15H2,1H3
InChIKeyGMIZYAQCTRPDGY-UHFFFAOYSA-N
MW376.42 g/mol
LogP6.37
Rot. Bonds6

About 4-hexyl-3-phenyl-3-(trifluoromethyl)-4H-isochromen-1-one

4-hexyl-3-phenyl-3-(trifluoromethyl)-4H-isochromen-1-one (PubChem CID 102451290) has the molecular formula C22H23F3O2 and a molecular weight of 376.42 g/mol. Its IUPAC name is 4-hexyl-3-phenyl-3-(trifluoromethyl)-4H-isochromen-1-one.

Molecular Properties

Compound Name4-hexyl-3-phenyl-3-(trifluoromethyl)-4H-isochromen-1-one
PubChem CID102451290
Molecular FormulaC22H23F3O2
Molecular Weight376.42 g/mol
Exact Mass376.17
IUPAC Name4-hexyl-3-phenyl-3-(trifluoromethyl)-4H-isochromen-1-one
SMILESCCCCCCC1c2ccccc2C(=O)OC1(c1ccccc1)C(F)(F)F
InChIInChI=1S/C22H23F3O2/c1-2-3-4-8-15-19-17-13-9-10-14-18(17)20(26)27-21(19,22(23,24)25)16-11-6-5-7-12-16/h5-7,9-14,19H,2-4,8,15H2,1H3
InChIKeyGMIZYAQCTRPDGY-UHFFFAOYSA-N
XLogP6.37
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500376.42
LogP ≤ 56.37
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 4-hexyl-3-phenyl-3-(trifluoromethyl)-4H-isochromen-1-one?
The IUPAC name of 4-hexyl-3-phenyl-3-(trifluoromethyl)-4H-isochromen-1-one (CID 102451290) is 4-hexyl-3-phenyl-3-(trifluoromethyl)-4H-isochromen-1-one.
What is the SMILES notation for 4-hexyl-3-phenyl-3-(trifluoromethyl)-4H-isochromen-1-one?
The canonical SMILES for 4-hexyl-3-phenyl-3-(trifluoromethyl)-4H-isochromen-1-one is CCCCCCC1c2ccccc2C(=O)OC1(c1ccccc1)C(F)(F)F.
What is the InChIKey of 4-hexyl-3-phenyl-3-(trifluoromethyl)-4H-isochromen-1-one?
The InChIKey is GMIZYAQCTRPDGY-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H23F3O2/c1-2-3-4-8-15-19-17-13-9-10-14-18(17)20(26)27-21(19,22(23,24)25)16-11-6-5-7-12-16/h5-7,9-14,19H,2-4,8,15H2,1H3.
What are the key properties of 4-hexyl-3-phenyl-3-(trifluoromethyl)-4H-isochromen-1-one?
4-hexyl-3-phenyl-3-(trifluoromethyl)-4H-isochromen-1-one has a molecular weight of 376.42 g/mol, XLogP of 6.37, 6 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-hexyl-3-phenyl-3-(trifluoromethyl)-4H-isochromen-1-one is sourced from PubChem (CID 102451290), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).