6-(4-tert-butylphenyl)-7-[2-[(6-ethynoxy-1,3-benzodioxol-5-yl)methyl]-3,3,4,4,5,5-hexafluorocyclopenten-1-yl]furo[2,3-f][1,3]benzodioxole

C34H24F6O6 — CID 134505177

IUPAC6-(4-tert-butylphenyl)-7-[2-[(6-ethynoxy-1,3-benzodioxol-5-yl)methyl]-3,3,4,4,5,5-hexafluorocyclopenten-1-yl]furo[2,3-f][1,3]benzodioxole
SMILESC#COc1cc2c(cc1CC1=C(c3c(-c4ccc(C(C)(C)C)cc4)oc4cc5c(cc34)OCO5)C(F)(F)C(F)(F)C1(F)F)OCO2
InChIInChI=1S/C34H24F6O6/c1-5-41-22-13-26-24(42-15-44-26)11-18(22)10-21-29(33(37,38)34(39,40)32(21,35)36)28-20-12-25-27(45-16-43-25)14-23(20)46-30(28)17-6-8-19(9-7-17)31(2,3)4/h1,6-9,11-14H,10,15-16H2,2-4H3
InChIKeyQOEXTKWSENLTJG-UHFFFAOYSA-N
MW642.55 g/mol
LogP8.74
Rot. Bonds5

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

6-(4-tert-butylphenyl)-7-[2-[(6-ethynoxy-1,3-benzodioxol-5-yl)methyl]-3,3,4,4,5,5-hexafluorocyclopenten-1-yl]furo[2,3-f][1,3]benzodioxole (PubChem CID 134505177) has the molecular formula C34H24F6O6 and a molecular weight of 642.55 g/mol. Its IUPAC name is 6-(4-tert-butylphenyl)-7-[2-[(6-ethynoxy-1,3-benzodioxol-5-yl)methyl]-3,3,4,4,5,5-hexafluorocyclopenten-1-yl]furo[2,3-f][1,3]benzodioxole.

Molecular Properties

Compound Name6-(4-tert-butylphenyl)-7-[2-[(6-ethynoxy-1,3-benzodioxol-5-yl)methyl]-3,3,4,4,5,5-hexafluorocyclopenten-1-yl]furo[2,3-f][1,3]benzodioxole
PubChem CID134505177
Molecular FormulaC34H24F6O6
Molecular Weight642.55 g/mol
Exact Mass642.15
IUPAC Name6-(4-tert-butylphenyl)-7-[2-[(6-ethynoxy-1,3-benzodioxol-5-yl)methyl]-3,3,4,4,5,5-hexafluorocyclopenten-1-yl]furo[2,3-f][1,3]benzodioxole
SMILESC#COc1cc2c(cc1CC1=C(c3c(-c4ccc(C(C)(C)C)cc4)oc4cc5c(cc34)OCO5)C(F)(F)C(F)(F)C1(F)F)OCO2
InChIInChI=1S/C34H24F6O6/c1-5-41-22-13-26-24(42-15-44-26)11-18(22)10-21-29(33(37,38)34(39,40)32(21,35)36)28-20-12-25-27(45-16-43-25)14-23(20)46-30(28)17-6-8-19(9-7-17)31(2,3)4/h1,6-9,11-14H,10,15-16H2,2-4H3
InChIKeyQOEXTKWSENLTJG-UHFFFAOYSA-N
XLogP8.74
TPSA59.29 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms46
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500642.55
LogP ≤ 58.74
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 6-(4-tert-butylphenyl)-7-[2-[(6-ethynoxy-1,3-benzodioxol-5-yl)methyl]-3,3,4,4,5,5-hexafluorocyclopenten-1-yl]furo[2,3-f][1,3]benzodioxole?
The IUPAC name of 6-(4-tert-butylphenyl)-7-[2-[(6-ethynoxy-1,3-benzodioxol-5-yl)methyl]-3,3,4,4,5,5-hexafluorocyclopenten-1-yl]furo[2,3-f][1,3]benzodioxole (CID 134505177) is 6-(4-tert-butylphenyl)-7-[2-[(6-ethynoxy-1,3-benzodioxol-5-yl)methyl]-3,3,4,4,5,5-hexafluorocyclopenten-1-yl]furo[2,3-f][1,3]benzodioxole.
What is the SMILES notation for 6-(4-tert-butylphenyl)-7-[2-[(6-ethynoxy-1,3-benzodioxol-5-yl)methyl]-3,3,4,4,5,5-hexafluorocyclopenten-1-yl]furo[2,3-f][1,3]benzodioxole?
The canonical SMILES for 6-(4-tert-butylphenyl)-7-[2-[(6-ethynoxy-1,3-benzodioxol-5-yl)methyl]-3,3,4,4,5,5-hexafluorocyclopenten-1-yl]furo[2,3-f][1,3]benzodioxole is C#COc1cc2c(cc1CC1=C(c3c(-c4ccc(C(C)(C)C)cc4)oc4cc5c(cc34)OCO5)C(F)(F)C(F)(F)C1(F)F)OCO2.
What is the InChIKey of 6-(4-tert-butylphenyl)-7-[2-[(6-ethynoxy-1,3-benzodioxol-5-yl)methyl]-3,3,4,4,5,5-hexafluorocyclopenten-1-yl]furo[2,3-f][1,3]benzodioxole?
The InChIKey is QOEXTKWSENLTJG-UHFFFAOYSA-N. The full InChI is InChI=1S/C34H24F6O6/c1-5-41-22-13-26-24(42-15-44-26)11-18(22)10-21-29(33(37,38)34(39,40)32(21,35)36)28-20-12-25-27(45-16-43-25)14-23(20)46-30(28)17-6-8-19(9-7-17)31(2,3)4/h1,6-9,11-14H,10,15-16H2,2-4H3.
What are the key properties of 6-(4-tert-butylphenyl)-7-[2-[(6-ethynoxy-1,3-benzodioxol-5-yl)methyl]-3,3,4,4,5,5-hexafluorocyclopenten-1-yl]furo[2,3-f][1,3]benzodioxole?
6-(4-tert-butylphenyl)-7-[2-[(6-ethynoxy-1,3-benzodioxol-5-yl)methyl]-3,3,4,4,5,5-hexafluorocyclopenten-1-yl]furo[2,3-f][1,3]benzodioxole has a molecular weight of 642.55 g/mol, XLogP of 8.74, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 6-(4-tert-butylphenyl)-7-[2-[(6-ethynoxy-1,3-benzodioxol-5-yl)methyl]-3,3,4,4,5,5-hexafluorocyclopenten-1-yl]furo[2,3-f][1,3]benzodioxole is sourced from PubChem (CID 134505177), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).