5-[(E)-2-[6-[(E)-2-(6-hydroxy-2,3-dihydro-1-benzofuran-5-yl)ethenyl]-1-(2,2,2-trifluoroethyl)pyridin-1-ium-2-yl]ethenyl]-2,3-dihydro-1-benzofuran-6-ol

C27H23F3NO4+ — CID 89189224

IUPAC5-[(E)-2-[6-[(E)-2-(6-hydroxy-2,3-dihydro-1-benzofuran-5-yl)ethenyl]-1-(2,2,2-trifluoroethyl)pyridin-1-ium-2-yl]ethenyl]-2,3-dihydro-1-benzofuran-6-ol
SMILESOc1cc2c(cc1/C=C/c1cccc(/C=C/c3cc4c(cc3O)OCC4)[n+]1CC(F)(F)F)CCO2
InChIInChI=1S/C27H22F3NO4/c28-27(29,30)16-31-21(6-4-17-12-19-8-10-34-25(19)14-23(17)32)2-1-3-22(31)7-5-18-13-20-9-11-35-26(20)15-24(18)33/h1-7,12-15H,8-11,16H2,(H,32,33)/p+1
InChIKeyFQRUSNRFPTVBNF-UHFFFAOYSA-O
MW482.48 g/mol
LogP5.16
Rot. Bonds5

About 5-[(E)-2-[6-[(E)-2-(6-hydroxy-2,3-dihydro-1-benzofuran-5-yl)ethenyl]-1-(2,2,2-trifluoroethyl)pyridin-1-ium-2-yl]ethenyl]-2,3-dihydro-1-benzofuran-6-ol

5-[(E)-2-[6-[(E)-2-(6-hydroxy-2,3-dihydro-1-benzofuran-5-yl)ethenyl]-1-(2,2,2-trifluoroethyl)pyridin-1-ium-2-yl]ethenyl]-2,3-dihydro-1-benzofuran-6-ol (PubChem CID 89189224) has the molecular formula C27H23F3NO4+ and a molecular weight of 482.48 g/mol. Its IUPAC name is 5-[(E)-2-[6-[(E)-2-(6-hydroxy-2,3-dihydro-1-benzofuran-5-yl)ethenyl]-1-(2,2,2-trifluoroethyl)pyridin-1-ium-2-yl]ethenyl]-2,3-dihydro-1-benzofuran-6-ol.

Molecular Properties

Compound Name5-[(E)-2-[6-[(E)-2-(6-hydroxy-2,3-dihydro-1-benzofuran-5-yl)ethenyl]-1-(2,2,2-trifluoroethyl)pyridin-1-ium-2-yl]ethenyl]-2,3-dihydro-1-benzofuran-6-ol
PubChem CID89189224
Molecular FormulaC27H23F3NO4+
Molecular Weight482.48 g/mol
Exact Mass482.16
IUPAC Name5-[(E)-2-[6-[(E)-2-(6-hydroxy-2,3-dihydro-1-benzofuran-5-yl)ethenyl]-1-(2,2,2-trifluoroethyl)pyridin-1-ium-2-yl]ethenyl]-2,3-dihydro-1-benzofuran-6-ol
SMILESOc1cc2c(cc1/C=C/c1cccc(/C=C/c3cc4c(cc3O)OCC4)[n+]1CC(F)(F)F)CCO2
InChIInChI=1S/C27H22F3NO4/c28-27(29,30)16-31-21(6-4-17-12-19-8-10-34-25(19)14-23(17)32)2-1-3-22(31)7-5-18-13-20-9-11-35-26(20)15-24(18)33/h1-7,12-15H,8-11,16H2,(H,32,33)/p+1
InChIKeyFQRUSNRFPTVBNF-UHFFFAOYSA-O
XLogP5.16
TPSA62.80 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500482.48
LogP ≤ 55.16
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 5-[(E)-2-[6-[(E)-2-(6-hydroxy-2,3-dihydro-1-benzofuran-5-yl)ethenyl]-1-(2,2,2-trifluoroethyl)pyridin-1-ium-2-yl]ethenyl]-2,3-dihydro-1-benzofuran-6-ol?
The IUPAC name of 5-[(E)-2-[6-[(E)-2-(6-hydroxy-2,3-dihydro-1-benzofuran-5-yl)ethenyl]-1-(2,2,2-trifluoroethyl)pyridin-1-ium-2-yl]ethenyl]-2,3-dihydro-1-benzofuran-6-ol (CID 89189224) is 5-[(E)-2-[6-[(E)-2-(6-hydroxy-2,3-dihydro-1-benzofuran-5-yl)ethenyl]-1-(2,2,2-trifluoroethyl)pyridin-1-ium-2-yl]ethenyl]-2,3-dihydro-1-benzofuran-6-ol.
What is the SMILES notation for 5-[(E)-2-[6-[(E)-2-(6-hydroxy-2,3-dihydro-1-benzofuran-5-yl)ethenyl]-1-(2,2,2-trifluoroethyl)pyridin-1-ium-2-yl]ethenyl]-2,3-dihydro-1-benzofuran-6-ol?
The canonical SMILES for 5-[(E)-2-[6-[(E)-2-(6-hydroxy-2,3-dihydro-1-benzofuran-5-yl)ethenyl]-1-(2,2,2-trifluoroethyl)pyridin-1-ium-2-yl]ethenyl]-2,3-dihydro-1-benzofuran-6-ol is Oc1cc2c(cc1/C=C/c1cccc(/C=C/c3cc4c(cc3O)OCC4)[n+]1CC(F)(F)F)CCO2.
What is the InChIKey of 5-[(E)-2-[6-[(E)-2-(6-hydroxy-2,3-dihydro-1-benzofuran-5-yl)ethenyl]-1-(2,2,2-trifluoroethyl)pyridin-1-ium-2-yl]ethenyl]-2,3-dihydro-1-benzofuran-6-ol?
The InChIKey is FQRUSNRFPTVBNF-UHFFFAOYSA-O. The full InChI is InChI=1S/C27H22F3NO4/c28-27(29,30)16-31-21(6-4-17-12-19-8-10-34-25(19)14-23(17)32)2-1-3-22(31)7-5-18-13-20-9-11-35-26(20)15-24(18)33/h1-7,12-15H,8-11,16H2,(H,32,33)/p+1.
What are the key properties of 5-[(E)-2-[6-[(E)-2-(6-hydroxy-2,3-dihydro-1-benzofuran-5-yl)ethenyl]-1-(2,2,2-trifluoroethyl)pyridin-1-ium-2-yl]ethenyl]-2,3-dihydro-1-benzofuran-6-ol?
5-[(E)-2-[6-[(E)-2-(6-hydroxy-2,3-dihydro-1-benzofuran-5-yl)ethenyl]-1-(2,2,2-trifluoroethyl)pyridin-1-ium-2-yl]ethenyl]-2,3-dihydro-1-benzofuran-6-ol has a molecular weight of 482.48 g/mol, XLogP of 5.16, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[(E)-2-[6-[(E)-2-(6-hydroxy-2,3-dihydro-1-benzofuran-5-yl)ethenyl]-1-(2,2,2-trifluoroethyl)pyridin-1-ium-2-yl]ethenyl]-2,3-dihydro-1-benzofuran-6-ol is sourced from PubChem (CID 89189224), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).