3-(1,3-benzodioxol-5-ylmethyl)-2-(trifluoromethyl)benzo[f][1]benzofuran-4,9-dione

C21H11F3O5 — CID 102450132

IUPAC3-(1,3-benzodioxol-5-ylmethyl)-2-(trifluoromethyl)benzo[f][1]benzofuran-4,9-dione
SMILESO=C1c2ccccc2C(=O)c2c1oc(C(F)(F)F)c2Cc1ccc2c(c1)OCO2
InChIInChI=1S/C21H11F3O5/c22-21(23,24)20-13(7-10-5-6-14-15(8-10)28-9-27-14)16-17(25)11-3-1-2-4-12(11)18(26)19(16)29-20/h1-6,8H,7,9H2
InChIKeyNYUVQSRGSFHSGP-UHFFFAOYSA-N
MW400.31 g/mol
LogP4.39
Rot. Bonds2

About 3-(1,3-benzodioxol-5-ylmethyl)-2-(trifluoromethyl)benzo[f][1]benzofuran-4,9-dione

3-(1,3-benzodioxol-5-ylmethyl)-2-(trifluoromethyl)benzo[f][1]benzofuran-4,9-dione (PubChem CID 102450132) has the molecular formula C21H11F3O5 and a molecular weight of 400.31 g/mol. Its IUPAC name is 3-(1,3-benzodioxol-5-ylmethyl)-2-(trifluoromethyl)benzo[f][1]benzofuran-4,9-dione.

Molecular Properties

Compound Name3-(1,3-benzodioxol-5-ylmethyl)-2-(trifluoromethyl)benzo[f][1]benzofuran-4,9-dione
PubChem CID102450132
Molecular FormulaC21H11F3O5
Molecular Weight400.31 g/mol
Exact Mass400.06
IUPAC Name3-(1,3-benzodioxol-5-ylmethyl)-2-(trifluoromethyl)benzo[f][1]benzofuran-4,9-dione
SMILESO=C1c2ccccc2C(=O)c2c1oc(C(F)(F)F)c2Cc1ccc2c(c1)OCO2
InChIInChI=1S/C21H11F3O5/c22-21(23,24)20-13(7-10-5-6-14-15(8-10)28-9-27-14)16-17(25)11-3-1-2-4-12(11)18(26)19(16)29-20/h1-6,8H,7,9H2
InChIKeyNYUVQSRGSFHSGP-UHFFFAOYSA-N
XLogP4.39
TPSA65.74 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500400.31
LogP ≤ 54.39
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'quinone_A(370)', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 3-(1,3-benzodioxol-5-ylmethyl)-2-(trifluoromethyl)benzo[f][1]benzofuran-4,9-dione?
The IUPAC name of 3-(1,3-benzodioxol-5-ylmethyl)-2-(trifluoromethyl)benzo[f][1]benzofuran-4,9-dione (CID 102450132) is 3-(1,3-benzodioxol-5-ylmethyl)-2-(trifluoromethyl)benzo[f][1]benzofuran-4,9-dione.
What is the SMILES notation for 3-(1,3-benzodioxol-5-ylmethyl)-2-(trifluoromethyl)benzo[f][1]benzofuran-4,9-dione?
The canonical SMILES for 3-(1,3-benzodioxol-5-ylmethyl)-2-(trifluoromethyl)benzo[f][1]benzofuran-4,9-dione is O=C1c2ccccc2C(=O)c2c1oc(C(F)(F)F)c2Cc1ccc2c(c1)OCO2.
What is the InChIKey of 3-(1,3-benzodioxol-5-ylmethyl)-2-(trifluoromethyl)benzo[f][1]benzofuran-4,9-dione?
The InChIKey is NYUVQSRGSFHSGP-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H11F3O5/c22-21(23,24)20-13(7-10-5-6-14-15(8-10)28-9-27-14)16-17(25)11-3-1-2-4-12(11)18(26)19(16)29-20/h1-6,8H,7,9H2.
What are the key properties of 3-(1,3-benzodioxol-5-ylmethyl)-2-(trifluoromethyl)benzo[f][1]benzofuran-4,9-dione?
3-(1,3-benzodioxol-5-ylmethyl)-2-(trifluoromethyl)benzo[f][1]benzofuran-4,9-dione has a molecular weight of 400.31 g/mol, XLogP of 4.39, 2 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(1,3-benzodioxol-5-ylmethyl)-2-(trifluoromethyl)benzo[f][1]benzofuran-4,9-dione is sourced from PubChem (CID 102450132), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).