5-tert-butyl-2',7'-bis(3,3-difluoroazetidin-1-yl)-9',9'-dimethylspiro[2-benzofuran-3,10'-anthracene]-1-one

C33H32F4N2O2 — CID 140879854

IUPAC5-tert-butyl-2',7'-bis(3,3-difluoroazetidin-1-yl)-9',9'-dimethylspiro[2-benzofuran-3,10'-anthracene]-1-one
SMILESCC(C)(C)c1ccc2c(c1)C1(OC2=O)c2ccc(N3CC(F)(F)C3)cc2C(C)(C)c2cc(N3CC(F)(F)C3)ccc21
InChIInChI=1S/C33H32F4N2O2/c1-29(2,3)19-6-9-22-25(12-19)33(41-28(22)40)23-10-7-20(38-15-31(34,35)16-38)13-26(23)30(4,5)27-14-21(8-11-24(27)33)39-17-32(36,37)18-39/h6-14H,15-18H2,1-5H3
InChIKeyIQOMKHGOKJIQQI-UHFFFAOYSA-N
MW564.62 g/mol
LogP7.00
Rot. Bonds2

About 5-tert-butyl-2',7'-bis(3,3-difluoroazetidin-1-yl)-9',9'-dimethylspiro[2-benzofuran-3,10'-anthracene]-1-one

5-tert-butyl-2',7'-bis(3,3-difluoroazetidin-1-yl)-9',9'-dimethylspiro[2-benzofuran-3,10'-anthracene]-1-one (PubChem CID 140879854) has the molecular formula C33H32F4N2O2 and a molecular weight of 564.62 g/mol. Its IUPAC name is 5-tert-butyl-2',7'-bis(3,3-difluoroazetidin-1-yl)-9',9'-dimethylspiro[2-benzofuran-3,10'-anthracene]-1-one.

Molecular Properties

Compound Name5-tert-butyl-2',7'-bis(3,3-difluoroazetidin-1-yl)-9',9'-dimethylspiro[2-benzofuran-3,10'-anthracene]-1-one
PubChem CID140879854
Molecular FormulaC33H32F4N2O2
Molecular Weight564.62 g/mol
Exact Mass564.24
IUPAC Name5-tert-butyl-2',7'-bis(3,3-difluoroazetidin-1-yl)-9',9'-dimethylspiro[2-benzofuran-3,10'-anthracene]-1-one
SMILESCC(C)(C)c1ccc2c(c1)C1(OC2=O)c2ccc(N3CC(F)(F)C3)cc2C(C)(C)c2cc(N3CC(F)(F)C3)ccc21
InChIInChI=1S/C33H32F4N2O2/c1-29(2,3)19-6-9-22-25(12-19)33(41-28(22)40)23-10-7-20(38-15-31(34,35)16-38)13-26(23)30(4,5)27-14-21(8-11-24(27)33)39-17-32(36,37)18-39/h6-14H,15-18H2,1-5H3
InChIKeyIQOMKHGOKJIQQI-UHFFFAOYSA-N
XLogP7.00
TPSA32.78 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500564.62
LogP ≤ 57.00
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_F(14)', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 5-tert-butyl-2',7'-bis(3,3-difluoroazetidin-1-yl)-9',9'-dimethylspiro[2-benzofuran-3,10'-anthracene]-1-one?
The IUPAC name of 5-tert-butyl-2',7'-bis(3,3-difluoroazetidin-1-yl)-9',9'-dimethylspiro[2-benzofuran-3,10'-anthracene]-1-one (CID 140879854) is 5-tert-butyl-2',7'-bis(3,3-difluoroazetidin-1-yl)-9',9'-dimethylspiro[2-benzofuran-3,10'-anthracene]-1-one.
What is the SMILES notation for 5-tert-butyl-2',7'-bis(3,3-difluoroazetidin-1-yl)-9',9'-dimethylspiro[2-benzofuran-3,10'-anthracene]-1-one?
The canonical SMILES for 5-tert-butyl-2',7'-bis(3,3-difluoroazetidin-1-yl)-9',9'-dimethylspiro[2-benzofuran-3,10'-anthracene]-1-one is CC(C)(C)c1ccc2c(c1)C1(OC2=O)c2ccc(N3CC(F)(F)C3)cc2C(C)(C)c2cc(N3CC(F)(F)C3)ccc21.
What is the InChIKey of 5-tert-butyl-2',7'-bis(3,3-difluoroazetidin-1-yl)-9',9'-dimethylspiro[2-benzofuran-3,10'-anthracene]-1-one?
The InChIKey is IQOMKHGOKJIQQI-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H32F4N2O2/c1-29(2,3)19-6-9-22-25(12-19)33(41-28(22)40)23-10-7-20(38-15-31(34,35)16-38)13-26(23)30(4,5)27-14-21(8-11-24(27)33)39-17-32(36,37)18-39/h6-14H,15-18H2,1-5H3.
What are the key properties of 5-tert-butyl-2',7'-bis(3,3-difluoroazetidin-1-yl)-9',9'-dimethylspiro[2-benzofuran-3,10'-anthracene]-1-one?
5-tert-butyl-2',7'-bis(3,3-difluoroazetidin-1-yl)-9',9'-dimethylspiro[2-benzofuran-3,10'-anthracene]-1-one has a molecular weight of 564.62 g/mol, XLogP of 7.00, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-tert-butyl-2',7'-bis(3,3-difluoroazetidin-1-yl)-9',9'-dimethylspiro[2-benzofuran-3,10'-anthracene]-1-one is sourced from PubChem (CID 140879854), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).