6-(4-tert-butylphenyl)-7-(2,3,3,4,4,5,5-heptafluorocyclopenten-1-yl)furo[2,3-f][1,3]benzodioxole

C24H17F7O3 — CID 89484023

IUPAC6-(4-tert-butylphenyl)-7-(2,3,3,4,4,5,5-heptafluorocyclopenten-1-yl)furo[2,3-f][1,3]benzodioxole
SMILESCC(C)(C)c1ccc(-c2oc3cc4c(cc3c2C2=C(F)C(F)(F)C(F)(F)C2(F)F)OCO4)cc1
InChIInChI=1S/C24H17F7O3/c1-21(2,3)12-6-4-11(5-7-12)19-17(13-8-15-16(33-10-32-15)9-14(13)34-19)18-20(25)23(28,29)24(30,31)22(18,26)27/h4-9H,10H2,1-3H3
InChIKeyDXENJDMKLZKBJN-UHFFFAOYSA-N
MW486.38 g/mol
LogP7.73
Rot. Bonds2

About 6-(4-tert-butylphenyl)-7-(2,3,3,4,4,5,5-heptafluorocyclopenten-1-yl)furo[2,3-f][1,3]benzodioxole

6-(4-tert-butylphenyl)-7-(2,3,3,4,4,5,5-heptafluorocyclopenten-1-yl)furo[2,3-f][1,3]benzodioxole (PubChem CID 89484023) has the molecular formula C24H17F7O3 and a molecular weight of 486.38 g/mol. Its IUPAC name is 6-(4-tert-butylphenyl)-7-(2,3,3,4,4,5,5-heptafluorocyclopenten-1-yl)furo[2,3-f][1,3]benzodioxole.

Molecular Properties

Compound Name6-(4-tert-butylphenyl)-7-(2,3,3,4,4,5,5-heptafluorocyclopenten-1-yl)furo[2,3-f][1,3]benzodioxole
PubChem CID89484023
Molecular FormulaC24H17F7O3
Molecular Weight486.38 g/mol
Exact Mass486.11
IUPAC Name6-(4-tert-butylphenyl)-7-(2,3,3,4,4,5,5-heptafluorocyclopenten-1-yl)furo[2,3-f][1,3]benzodioxole
SMILESCC(C)(C)c1ccc(-c2oc3cc4c(cc3c2C2=C(F)C(F)(F)C(F)(F)C2(F)F)OCO4)cc1
InChIInChI=1S/C24H17F7O3/c1-21(2,3)12-6-4-11(5-7-12)19-17(13-8-15-16(33-10-32-15)9-14(13)34-19)18-20(25)23(28,29)24(30,31)22(18,26)27/h4-9H,10H2,1-3H3
InChIKeyDXENJDMKLZKBJN-UHFFFAOYSA-N
XLogP7.73
TPSA31.60 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500486.38
LogP ≤ 57.73
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 6-(4-tert-butylphenyl)-7-(2,3,3,4,4,5,5-heptafluorocyclopenten-1-yl)furo[2,3-f][1,3]benzodioxole?
The IUPAC name of 6-(4-tert-butylphenyl)-7-(2,3,3,4,4,5,5-heptafluorocyclopenten-1-yl)furo[2,3-f][1,3]benzodioxole (CID 89484023) is 6-(4-tert-butylphenyl)-7-(2,3,3,4,4,5,5-heptafluorocyclopenten-1-yl)furo[2,3-f][1,3]benzodioxole.
What is the SMILES notation for 6-(4-tert-butylphenyl)-7-(2,3,3,4,4,5,5-heptafluorocyclopenten-1-yl)furo[2,3-f][1,3]benzodioxole?
The canonical SMILES for 6-(4-tert-butylphenyl)-7-(2,3,3,4,4,5,5-heptafluorocyclopenten-1-yl)furo[2,3-f][1,3]benzodioxole is CC(C)(C)c1ccc(-c2oc3cc4c(cc3c2C2=C(F)C(F)(F)C(F)(F)C2(F)F)OCO4)cc1.
What is the InChIKey of 6-(4-tert-butylphenyl)-7-(2,3,3,4,4,5,5-heptafluorocyclopenten-1-yl)furo[2,3-f][1,3]benzodioxole?
The InChIKey is DXENJDMKLZKBJN-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H17F7O3/c1-21(2,3)12-6-4-11(5-7-12)19-17(13-8-15-16(33-10-32-15)9-14(13)34-19)18-20(25)23(28,29)24(30,31)22(18,26)27/h4-9H,10H2,1-3H3.
What are the key properties of 6-(4-tert-butylphenyl)-7-(2,3,3,4,4,5,5-heptafluorocyclopenten-1-yl)furo[2,3-f][1,3]benzodioxole?
6-(4-tert-butylphenyl)-7-(2,3,3,4,4,5,5-heptafluorocyclopenten-1-yl)furo[2,3-f][1,3]benzodioxole has a molecular weight of 486.38 g/mol, XLogP of 7.73, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 6-(4-tert-butylphenyl)-7-(2,3,3,4,4,5,5-heptafluorocyclopenten-1-yl)furo[2,3-f][1,3]benzodioxole is sourced from PubChem (CID 89484023), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).